Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:51:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 43 12 4656 2213 328 Max 71 44 13 4667 2241 335 Sum 2527 1555 433 167685 80171 11897 bravais-lattice index = 14 lattice parameter (alat) = 9.7680 a.u. unit-cell volume = 1309.3124 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.767994 celldm(2)= 1.000000 celldm(3)= 1.622171 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.622171 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616458 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Mg 10.00 24.30500 Mg( 1.00) Ir 17.00 192.21700 Ir( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8110853 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8110853 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8110853 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8110853 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8110853 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8110853 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8110853 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8110853 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8110853 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8110853 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8110853 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8110853 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2054860), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2054860), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2054860), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2054860), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2054860), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2054860), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2054860), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 167685 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 80171 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 580, 212) NL pseudopotentials 1.45 Mb ( 290, 328) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4658) G-vector shells 0.02 Mb ( 2167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.50 Mb ( 580, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 2.12 Mb ( 328, 2, 212) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 175.99509, renormalised to 176.00000 Starting wfc are 200 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 5.7 secs per-process dynamical memory: 65.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.3 total cpu time spent up to now is 34.7 secs total energy = -2309.15163802 Ry Harris-Foulkes estimate = -2309.31402273 Ry estimated scf accuracy < 0.28242246 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 3.4 total cpu time spent up to now is 51.7 secs total energy = -2309.10937876 Ry Harris-Foulkes estimate = -2309.25023798 Ry estimated scf accuracy < 0.26444876 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 2.7 total cpu time spent up to now is 67.1 secs total energy = -2309.09557151 Ry Harris-Foulkes estimate = -2309.29670471 Ry estimated scf accuracy < 0.88929130 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 80.4 secs total energy = -2309.19941022 Ry Harris-Foulkes estimate = -2309.22197983 Ry estimated scf accuracy < 0.07488324 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 2.1 total cpu time spent up to now is 93.2 secs total energy = -2309.20931305 Ry Harris-Foulkes estimate = -2309.20956009 Ry estimated scf accuracy < 0.00108206 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 3.2 total cpu time spent up to now is 108.1 secs total energy = -2309.20946192 Ry Harris-Foulkes estimate = -2309.20947256 Ry estimated scf accuracy < 0.00002663 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.7 total cpu time spent up to now is 123.0 secs total energy = -2309.20946804 Ry Harris-Foulkes estimate = -2309.20947016 Ry estimated scf accuracy < 0.00000409 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 136.7 secs total energy = -2309.20946905 Ry Harris-Foulkes estimate = -2309.20946915 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.9 total cpu time spent up to now is 151.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9921 PWs) bands (ev): -74.8512 -74.8512 -74.8366 -74.8366 -74.7704 -74.7704 -74.7558 -74.7558 -74.6991 -74.6991 -74.6991 -74.6991 -74.6991 -74.6991 -74.6991 -74.6991 -58.2335 -58.2335 -58.2326 -58.2326 -58.2321 -58.2321 -58.2312 -58.2312 -41.7175 -41.7175 -41.6891 -41.6891 -41.6518 -41.6518 -41.6517 -41.6517 -41.6388 -41.6388 -41.6384 -41.6384 -41.4736 -41.4736 -41.4433 -41.4433 -28.6660 -28.6660 -28.6039 -28.6039 -28.4753 -28.4753 -28.3065 -28.3065 -28.2968 -28.2968 -28.2940 -28.2940 -28.2340 -28.2340 -28.0887 -28.0887 -28.0733 -28.0733 -27.9846 -27.9846 -27.8567 -27.8567 -27.7827 -27.7827 -27.7808 -27.7808 -27.7463 -27.7463 -27.7059 -27.7059 -27.6911 -27.6911 -25.1792 -25.1792 -25.1750 -25.1750 -25.1728 -25.1728 -25.1686 -25.1686 -24.8946 -24.8946 -24.8905 -24.8905 -24.8888 -24.8888 -24.8881 -24.8881 -24.8858 -24.8858 -24.8811 -24.8811 -24.8788 -24.8788 -24.8780 -24.8780 7.6684 7.6684 8.9795 8.9795 10.0616 10.0616 10.3881 10.3881 11.2328 11.2328 11.3329 11.3329 11.3645 11.3645 11.5024 11.5024 11.7463 11.7463 11.8102 11.8102 11.8622 11.8622 11.8693 11.8693 11.9466 11.9466 12.3498 12.3498 12.5763 12.5763 12.6997 12.6997 13.2837 13.2837 13.5347 13.5347 13.5821 13.5821 13.7275 13.7275 13.8994 13.8994 14.2834 14.2834 14.4304 14.4304 14.4520 14.4520 14.5819 14.5819 14.8037 14.8037 16.1865 16.1865 16.3981 16.3981 16.5553 16.5553 16.6277 16.6277 16.7483 16.7483 16.8373 16.8373 16.8417 16.8417 16.8692 16.8692 17.1808 17.1808 17.1923 17.1923 17.4080 17.4080 17.9046 17.9046 17.9681 17.9681 18.2068 18.2068 18.2182 18.2182 18.2768 18.2768 18.4022 18.4022 18.7048 18.7048 18.8188 18.8188 18.9084 18.9084 19.4461 19.4461 19.8772 19.8772 19.8895 19.8895 20.0426 20.0426 20.0494 20.0494 20.0616 20.0616 21.7548 21.7548 22.3990 22.3990 22.8568 22.8568 22.8718 22.8718 23.0251 23.0251 23.2030 23.2030 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 0.9997 0.9997 0.9993 0.9993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2055 ( 9999 PWs) bands (ev): -74.8481 -74.8481 -74.8409 -74.8409 -74.7663 -74.7663 -74.7590 -74.7590 -74.6992 -74.6992 -74.6992 -74.6992 -74.6991 -74.6991 -74.6991 -74.6991 -58.2333 -58.2333 -58.2330 -58.2330 -58.2317 -58.2317 -58.2313 -58.2313 -41.7110 -41.7110 -41.6969 -41.6969 -41.6521 -41.6521 -41.6519 -41.6519 -41.6388 -41.6388 -41.6386 -41.6386 -41.4656 -41.4656 -41.4505 -41.4505 -28.6566 -28.6566 -28.6289 -28.6289 -28.4201 -28.4201 -28.3259 -28.3259 -28.2937 -28.2937 -28.2822 -28.2822 -28.2683 -28.2683 -28.1898 -28.1898 -27.9706 -27.9706 -27.9242 -27.9242 -27.8880 -27.8880 -27.8368 -27.8368 -27.7577 -27.7577 -27.7488 -27.7488 -27.7017 -27.7017 -27.6945 -27.6945 -25.1786 -25.1786 -25.1768 -25.1768 -25.1711 -25.1711 -25.1693 -25.1693 -24.8938 -24.8938 -24.8919 -24.8919 -24.8886 -24.8886 -24.8883 -24.8883 -24.8843 -24.8843 -24.8821 -24.8821 -24.8787 -24.8787 -24.8783 -24.8783 7.9129 7.9129 8.5293 8.5293 10.1913 10.1913 10.5708 10.5708 10.8461 10.8461 11.4170 11.4170 11.4321 11.4321 11.4402 11.4402 11.6151 11.6151 11.6174 11.6174 11.9820 11.9820 12.1374 12.1374 12.1910 12.1910 12.4714 12.4714 12.6503 12.6503 12.8092 12.8092 12.8404 12.8404 13.0363 13.0363 13.1378 13.1378 13.2363 13.2363 14.6235 14.6235 14.9043 14.9043 14.9231 14.9231 15.1925 15.1925 15.2481 15.2481 15.3220 15.3220 15.7916 15.7916 16.1792 16.1792 16.2870 16.2870 16.4729 16.4729 16.5254 16.5254 16.6701 16.6701 16.7059 16.7059 16.7567 16.7567 16.8295 16.8295 17.1639 17.1639 17.1787 17.1787 17.2183 17.2183 17.8369 17.8369 17.9662 17.9662 18.0386 18.0386 18.1857 18.1857 18.5194 18.5194 18.5458 18.5458 18.7495 18.7495 18.9349 18.9349 19.0851 19.0851 19.2914 19.2914 20.0502 20.0502 20.0521 20.0521 21.1347 21.1347 21.5522 21.5522 21.9495 21.9495 22.2737 22.2737 22.4303 22.4303 22.8561 22.8561 23.2991 23.2991 23.3884 23.3884 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 0.9999 0.9999 0.9998 0.9998 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 10023 PWs) bands (ev): -74.8501 -74.8501 -74.8367 -74.8367 -74.7670 -74.7670 -74.7546 -74.7546 -74.7027 -74.7027 -74.7016 -74.7016 -74.6992 -74.6992 -74.6992 -74.6992 -58.2334 -58.2334 -58.2325 -58.2325 -58.2322 -58.2322 -58.2313 -58.2313 -41.7236 -41.7236 -41.6890 -41.6890 -41.6482 -41.6482 -41.6468 -41.6468 -41.6333 -41.6333 -41.6269 -41.6269 -41.4828 -41.4828 -41.4538 -41.4538 -28.6379 -28.6379 -28.5934 -28.5934 -28.4590 -28.4590 -28.3141 -28.3141 -28.2921 -28.2921 -28.2705 -28.2705 -28.2132 -28.2132 -28.0805 -28.0805 -28.0725 -28.0725 -27.9985 -27.9985 -27.8664 -27.8664 -27.8130 -27.8130 -27.7737 -27.7737 -27.7693 -27.7693 -27.7308 -27.7308 -27.7188 -27.7188 -25.1788 -25.1788 -25.1748 -25.1748 -25.1732 -25.1732 -25.1691 -25.1691 -24.8944 -24.8944 -24.8914 -24.8914 -24.8884 -24.8884 -24.8870 -24.8870 -24.8859 -24.8859 -24.8812 -24.8812 -24.8794 -24.8794 -24.8785 -24.8785 7.9410 7.9410 9.2778 9.2778 10.2725 10.2725 10.5008 10.5008 11.3384 11.3384 11.4742 11.4742 11.5565 11.5565 11.6103 11.6103 11.6953 11.6953 11.8122 11.8122 12.0358 12.0358 12.0833 12.0833 12.1812 12.1812 12.4599 12.4599 12.5452 12.5452 12.7332 12.7332 13.2859 13.2859 13.5256 13.5256 13.6635 13.6635 13.7212 13.7212 13.8887 13.8887 14.1037 14.1037 14.2391 14.2391 14.3085 14.3085 14.5165 14.5165 14.7819 14.7819 15.5064 15.5064 15.9007 15.9007 16.1004 16.1004 16.3603 16.3603 16.4769 16.4769 16.6242 16.6242 16.6607 16.6607 16.7379 16.7379 16.7724 16.7724 17.0519 17.0519 17.2025 17.2025 17.2271 17.2271 17.6080 17.6080 17.8846 17.8846 17.9967 17.9967 18.1861 18.1861 18.3199 18.3199 18.6189 18.6189 18.8641 18.8641 19.1099 19.1099 19.2738 19.2738 19.5559 19.5559 19.6500 19.6500 19.7608 19.7608 20.4023 20.4023 20.8087 20.8087 21.8864 21.8864 22.6100 22.6100 22.9957 22.9957 23.2506 23.2506 23.4852 23.4852 23.6053 23.6053 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 0.9986 0.9986 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2055 ( 10005 PWs) bands (ev): -74.8471 -74.8471 -74.8405 -74.8405 -74.7634 -74.7634 -74.7573 -74.7573 -74.7024 -74.7024 -74.7018 -74.7018 -74.6992 -74.6992 -74.6992 -74.6992 -58.2333 -58.2333 -58.2329 -58.2329 -58.2318 -58.2318 -58.2314 -58.2314 -41.7161 -41.7161 -41.6991 -41.6991 -41.6477 -41.6477 -41.6470 -41.6470 -41.6308 -41.6308 -41.6278 -41.6278 -41.4750 -41.4750 -41.4606 -41.4606 -28.6309 -28.6309 -28.6106 -28.6106 -28.4138 -28.4138 -28.3369 -28.3369 -28.2793 -28.2793 -28.2579 -28.2579 -28.2510 -28.2510 -28.1815 -28.1815 -27.9714 -27.9714 -27.9396 -27.9396 -27.8922 -27.8922 -27.8491 -27.8491 -27.7726 -27.7726 -27.7704 -27.7704 -27.7262 -27.7262 -27.7201 -27.7201 -25.1782 -25.1782 -25.1765 -25.1765 -25.1714 -25.1714 -25.1697 -25.1697 -24.8937 -24.8937 -24.8922 -24.8922 -24.8883 -24.8883 -24.8877 -24.8877 -24.8842 -24.8842 -24.8822 -24.8822 -24.8791 -24.8791 -24.8787 -24.8787 8.1848 8.1848 8.8065 8.8065 10.3952 10.3952 10.7267 10.7267 10.9956 10.9956 11.4300 11.4300 11.4834 11.4834 11.6438 11.6438 11.7664 11.7664 11.8391 11.8391 12.0719 12.0719 12.1647 12.1647 12.3244 12.3244 12.5738 12.5738 12.6737 12.6737 12.8127 12.8127 12.8762 12.8762 13.0798 13.0798 13.1645 13.1645 13.2546 13.2546 14.5447 14.5447 14.6105 14.6105 14.7802 14.7802 14.9573 14.9573 15.1024 15.1024 15.2509 15.2509 15.3499 15.3499 15.7202 15.7202 15.9337 15.9337 16.1268 16.1268 16.3276 16.3276 16.4403 16.4403 16.5226 16.5226 16.5797 16.5797 16.7231 16.7231 16.9147 16.9147 17.0251 17.0251 17.0460 17.0460 17.2349 17.2349 17.6392 17.6392 17.9571 17.9571 18.0260 18.0260 18.2551 18.2551 18.4579 18.4579 18.6552 18.6552 18.8742 18.8742 19.0340 19.0340 19.1700 19.1700 20.1767 20.1767 20.3638 20.3638 21.0380 21.0380 21.6473 21.6473 22.2584 22.2584 22.4933 22.4933 22.8430 22.8430 22.9954 22.9954 23.6543 23.6543 23.7794 23.7794 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 0.9852 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 10023 PWs) bands (ev): -74.8479 -74.8479 -74.8367 -74.8367 -74.7584 -74.7584 -74.7517 -74.7517 -74.7114 -74.7114 -74.7068 -74.7068 -74.6992 -74.6992 -74.6992 -74.6992 -58.2332 -58.2332 -58.2324 -58.2324 -58.2323 -58.2323 -58.2315 -58.2315 -41.7316 -41.7316 -41.6887 -41.6887 -41.6454 -41.6454 -41.6448 -41.6448 -41.6125 -41.6125 -41.5923 -41.5923 -41.5050 -41.5050 -41.4809 -41.4809 -28.6005 -28.6005 -28.5445 -28.5445 -28.4276 -28.4276 -28.3322 -28.3322 -28.2643 -28.2643 -28.2088 -28.2088 -28.1658 -28.1658 -28.0715 -28.0715 -28.0517 -28.0517 -28.0304 -28.0304 -27.9279 -27.9279 -27.8671 -27.8671 -27.8283 -27.8283 -27.8097 -27.8097 -27.7801 -27.7801 -27.7247 -27.7247 -25.1775 -25.1775 -25.1741 -25.1741 -25.1737 -25.1737 -25.1703 -25.1703 -24.8940 -24.8940 -24.8922 -24.8922 -24.8879 -24.8879 -24.8859 -24.8859 -24.8851 -24.8851 -24.8818 -24.8818 -24.8804 -24.8804 -24.8793 -24.8793 8.6495 8.6495 9.9815 9.9815 10.7601 10.7601 10.8217 10.8217 11.4312 11.4312 11.5534 11.5534 11.7173 11.7173 11.9844 11.9844 12.0201 12.0201 12.0404 12.0404 12.3563 12.3563 12.3947 12.3947 12.5881 12.5881 12.8132 12.8132 12.8475 12.8475 12.9788 12.9788 13.1990 13.1990 13.2871 13.2871 13.4865 13.4865 13.6470 13.6470 13.8061 13.8061 13.9490 13.9490 13.9735 13.9735 14.2438 14.2438 14.4416 14.4416 14.6343 14.6343 14.7774 14.7774 14.8425 14.8425 15.2336 15.2336 15.3329 15.3329 15.3623 15.3623 15.7081 15.7081 15.8464 15.8464 16.0310 16.0310 16.4229 16.4229 16.6421 16.6421 16.9022 16.9022 17.0715 17.0715 17.1946 17.1946 17.2910 17.2910 17.5057 17.5057 17.6224 17.6224 18.1605 18.1605 18.3847 18.3847 18.8565 18.8565 18.9449 18.9449 19.1507 19.1507 19.2463 19.2463 19.5549 19.5549 20.5731 20.5731 20.9846 20.9846 21.8949 21.8949 22.2662 22.2662 22.5885 22.5885 23.4367 23.4367 23.8121 23.8121 24.3241 24.3241 24.4956 24.4956 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 0.9992 0.9992 0.5191 0.5191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2055 ( 10008 PWs) bands (ev): -74.8453 -74.8453 -74.8397 -74.8397 -74.7564 -74.7564 -74.7531 -74.7531 -74.7102 -74.7102 -74.7080 -74.7080 -74.6992 -74.6992 -74.6992 -74.6992 -58.2331 -58.2331 -58.2328 -58.2328 -58.2319 -58.2319 -58.2316 -58.2316 -41.7229 -41.7229 -41.7021 -41.7021 -41.6453 -41.6453 -41.6450 -41.6450 -41.6047 -41.6047 -41.5954 -41.5954 -41.4989 -41.4989 -41.4868 -41.4868 -28.5893 -28.5893 -28.5627 -28.5627 -28.3960 -28.3960 -28.3457 -28.3457 -28.2586 -28.2586 -28.2153 -28.2153 -28.1884 -28.1884 -28.1449 -28.1449 -27.9896 -27.9896 -27.9629 -27.9629 -27.9381 -27.9381 -27.8806 -27.8806 -27.8425 -27.8425 -27.8236 -27.8236 -27.7611 -27.7611 -27.7354 -27.7354 -25.1771 -25.1771 -25.1757 -25.1757 -25.1721 -25.1721 -25.1708 -25.1708 -24.8936 -24.8936 -24.8926 -24.8926 -24.8877 -24.8877 -24.8866 -24.8866 -24.8841 -24.8841 -24.8826 -24.8826 -24.8800 -24.8800 -24.8795 -24.8795 8.8827 8.8827 9.4858 9.4858 10.8686 10.8686 11.0263 11.0263 11.3329 11.3329 11.5910 11.5910 11.6393 11.6393 11.9578 11.9578 12.1094 12.1094 12.1352 12.1352 12.2001 12.2001 12.3101 12.3101 12.6675 12.6675 12.7668 12.7668 12.9123 12.9123 12.9994 12.9994 13.0837 13.0837 13.1947 13.1947 13.3257 13.3257 13.4863 13.4863 13.8663 13.8663 14.0230 14.0230 14.1616 14.1616 14.5219 14.5219 14.7247 14.7247 14.7953 14.7953 14.8404 14.8404 14.9957 14.9957 15.2096 15.2096 15.3187 15.3187 15.6011 15.6011 15.6995 15.6995 15.9514 15.9514 16.0805 16.0805 16.4046 16.4046 16.4658 16.4658 16.5490 16.5490 16.7687 16.7687 16.9113 16.9113 17.0633 17.0633 17.4305 17.4305 17.4778 17.4778 18.2755 18.2755 18.3308 18.3308 18.6064 18.6064 18.8985 18.8985 19.1295 19.1295 19.7754 19.7754 20.2742 20.2742 20.3486 20.3486 20.5833 20.5833 21.8853 21.8853 22.4586 22.4586 22.7292 22.7292 23.6283 23.6283 23.7306 23.7306 24.0551 24.0551 24.4813 24.4813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10052 PWs) bands (ev): -74.8468 -74.8468 -74.8367 -74.8367 -74.7527 -74.7527 -74.7499 -74.7499 -74.7172 -74.7172 -74.7098 -74.7098 -74.6992 -74.6992 -74.6992 -74.6992 -58.2330 -58.2330 -58.2325 -58.2325 -58.2321 -58.2321 -58.2317 -58.2317 -41.7347 -41.7347 -41.6886 -41.6886 -41.6449 -41.6449 -41.6443 -41.6443 -41.5965 -41.5965 -41.5672 -41.5672 -41.5205 -41.5205 -41.5035 -41.5035 -28.5964 -28.5964 -28.4672 -28.4672 -28.4557 -28.4557 -28.3392 -28.3392 -28.2212 -28.2212 -28.1787 -28.1787 -28.1216 -28.1216 -28.0495 -28.0495 -28.0361 -28.0361 -28.0351 -28.0351 -28.0191 -28.0191 -27.9304 -27.9304 -27.8684 -27.8684 -27.8105 -27.8105 -27.7990 -27.7990 -27.7229 -27.7229 -25.1767 -25.1767 -25.1747 -25.1747 -25.1731 -25.1731 -25.1713 -25.1713 -24.8939 -24.8939 -24.8925 -24.8925 -24.8877 -24.8877 -24.8858 -24.8858 -24.8841 -24.8841 -24.8821 -24.8821 -24.8812 -24.8812 -24.8796 -24.8796 9.2051 9.2051 10.3293 10.3293 10.9089 10.9089 11.2367 11.2367 11.4309 11.4309 11.5071 11.5071 11.5502 11.5502 12.2540 12.2540 12.2775 12.2775 12.4203 12.4203 12.5941 12.5941 12.6212 12.6212 12.8356 12.8356 12.8794 12.8794 13.0237 13.0237 13.2145 13.2145 13.3542 13.3542 13.4138 13.4138 13.4966 13.4966 13.5946 13.5946 13.6887 13.6887 13.8727 13.8727 13.9130 13.9130 14.0705 14.0705 14.1823 14.1823 14.2217 14.2217 14.3075 14.3075 14.3327 14.3327 14.7207 14.7207 14.7636 14.7636 14.9411 14.9411 15.1322 15.1322 15.4341 15.4341 15.4719 15.4719 16.2573 16.2573 16.6130 16.6130 16.7037 16.7037 16.9070 16.9070 16.9576 16.9576 17.0264 17.0264 17.3791 17.3791 17.4136 17.4136 17.9559 17.9559 18.4319 18.4319 18.8893 18.8893 18.9091 18.9091 19.0860 19.0860 19.2719 19.2719 19.4839 19.4839 20.5945 20.5945 21.8882 21.8882 22.2477 22.2477 22.4178 22.4178 22.6171 22.6171 24.0046 24.0046 24.1134 24.1134 24.1271 24.1271 24.2733 24.2733 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 0.0017 0.0017 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 = 0.0000-0.5774 0.2055 ( 10002 PWs) bands (ev): -74.8444 -74.8444 -74.8394 -74.8394 -74.7518 -74.7518 -74.7504 -74.7504 -74.7153 -74.7153 -74.7116 -74.7116 -74.6992 -74.6992 -74.6992 -74.6992 -58.2329 -58.2329 -58.2327 -58.2327 -58.2319 -58.2319 -58.2317 -58.2317 -41.7254 -41.7254 -41.7032 -41.7032 -41.6448 -41.6448 -41.6444 -41.6444 -41.5852 -41.5852 -41.5714 -41.5714 -41.5168 -41.5168 -41.5083 -41.5083 -28.5774 -28.5774 -28.5275 -28.5275 -28.3924 -28.3924 -28.3437 -28.3437 -28.2393 -28.2393 -28.1991 -28.1991 -28.1242 -28.1242 -28.0785 -28.0785 -28.0308 -28.0308 -28.0248 -28.0248 -27.9695 -27.9695 -27.9080 -27.9080 -27.8880 -27.8880 -27.8374 -27.8374 -27.7721 -27.7721 -27.7377 -27.7377 -25.1763 -25.1763 -25.1754 -25.1754 -25.1724 -25.1724 -25.1716 -25.1716 -24.8935 -24.8935 -24.8928 -24.8928 -24.8873 -24.8873 -24.8861 -24.8861 -24.8839 -24.8839 -24.8828 -24.8828 -24.8805 -24.8805 -24.8798 -24.8798 9.4128 9.4128 9.9305 9.9305 11.0410 11.0410 11.1397 11.1397 11.4639 11.4639 11.6085 11.6085 11.7999 11.7999 12.0417 12.0417 12.3121 12.3121 12.3370 12.3370 12.4700 12.4700 12.5434 12.5434 12.7709 12.7709 12.8973 12.8973 13.0915 13.0915 13.1209 13.1209 13.3419 13.3419 13.3878 13.3878 13.4676 13.4676 13.5840 13.5840 13.7959 13.7959 13.8084 13.8084 13.9119 13.9119 14.0441 14.0441 14.2047 14.2047 14.3351 14.3351 14.3795 14.3795 14.4725 14.4725 14.7776 14.7776 14.7955 14.7955 15.0567 15.0567 15.4798 15.4798 15.6202 15.6202 15.6995 15.6995 16.2793 16.2793 16.3722 16.3722 16.4137 16.4137 16.6330 16.6330 16.7492 16.7492 16.8607 16.8607 17.2263 17.2263 17.3128 17.3128 18.2919 18.2919 18.3204 18.3204 18.6123 18.6123 18.8808 18.8808 19.4160 19.4160 19.5879 19.5879 20.2928 20.2928 20.5910 20.5910 20.6793 20.6793 21.2411 21.2411 22.7810 22.7810 23.0249 23.0249 24.0829 24.0829 24.2954 24.2954 24.6506 24.6506 24.8816 24.8816 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 0.9921 0.9921 0.1788 0.1788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10026 PWs) bands (ev): -74.8485 -74.8485 -74.8367 -74.8367 -74.7608 -74.7608 -74.7525 -74.7525 -74.7089 -74.7089 -74.7054 -74.7054 -74.6992 -74.6992 -74.6991 -74.6991 -58.2332 -58.2332 -58.2324 -58.2324 -58.2323 -58.2323 -58.2314 -58.2314 -41.7300 -41.7300 -41.6887 -41.6887 -41.6465 -41.6465 -41.6442 -41.6442 -41.6190 -41.6190 -41.6022 -41.6022 -41.4986 -41.4986 -41.4729 -41.4729 -28.6000 -28.6000 -28.5724 -28.5724 -28.4229 -28.4229 -28.3322 -28.3322 -28.2800 -28.2800 -28.2254 -28.2254 -28.1811 -28.1811 -28.0721 -28.0721 -28.0593 -28.0593 -28.0242 -28.0242 -27.8945 -27.8945 -27.8588 -27.8588 -27.8132 -27.8132 -27.7886 -27.7886 -27.7601 -27.7601 -27.7425 -27.7425 -25.1779 -25.1779 -25.1742 -25.1742 -25.1737 -25.1737 -25.1700 -25.1700 -24.8942 -24.8942 -24.8920 -24.8920 -24.8881 -24.8881 -24.8859 -24.8859 -24.8855 -24.8855 -24.8817 -24.8817 -24.8801 -24.8801 -24.8791 -24.8791 8.4439 8.4439 9.8132 9.8132 10.6603 10.6603 10.6937 10.6937 11.4256 11.4256 11.6154 11.6154 11.7616 11.7616 11.8043 11.8043 11.8235 11.8235 11.8898 11.8898 12.3377 12.3377 12.3784 12.3784 12.4599 12.4599 12.6292 12.6292 12.6948 12.6948 12.8893 12.8893 13.2162 13.2162 13.4443 13.4443 13.5326 13.5326 13.7508 13.7508 13.7678 13.7678 13.8957 13.8957 13.9808 13.9808 14.3513 14.3513 14.3876 14.3876 14.6805 14.6805 14.9614 14.9614 15.1866 15.1866 15.5151 15.5151 15.6421 15.6421 15.8071 15.8071 15.9341 15.9341 16.0201 16.0201 16.1148 16.1148 16.4790 16.4790 16.5290 16.5290 16.9687 16.9687 17.1988 17.1988 17.4595 17.4595 17.5157 17.5157 17.8553 17.8553 17.9635 17.9635 18.1867 18.1867 18.3160 18.3160 18.5465 18.5465 18.9965 18.9965 19.1022 19.1022 19.1620 19.1620 19.3892 19.3892 20.6723 20.6723 20.9253 20.9253 21.3777 21.3777 22.5414 22.5414 22.7701 22.7701 23.0451 23.0451 23.6885 23.6885 24.0918 24.0918 24.2575 24.2575 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2055 ( 10026 PWs) bands (ev): -74.8458 -74.8458 -74.8399 -74.8399 -74.7584 -74.7584 -74.7543 -74.7543 -74.7081 -74.7081 -74.7063 -74.7063 -74.6992 -74.6992 -74.6992 -74.6992 -58.2331 -58.2331 -58.2328 -58.2328 -58.2319 -58.2319 -58.2315 -58.2315 -41.7215 -41.7215 -41.7015 -41.7015 -41.6465 -41.6465 -41.6443 -41.6443 -41.6126 -41.6126 -41.6046 -41.6046 -41.4920 -41.4920 -41.4791 -41.4791 -28.5965 -28.5965 -28.5784 -28.5784 -28.3967 -28.3967 -28.3444 -28.3444 -28.2703 -28.2703 -28.2225 -28.2225 -28.2137 -28.2137 -28.1566 -28.1566 -27.9820 -27.9820 -27.9626 -27.9626 -27.9095 -27.9095 -27.8761 -27.8761 -27.8141 -27.8141 -27.8043 -27.8043 -27.7561 -27.7561 -27.7434 -27.7434 -25.1774 -25.1774 -25.1759 -25.1759 -25.1719 -25.1719 -25.1705 -25.1705 -24.8937 -24.8937 -24.8924 -24.8924 -24.8881 -24.8881 -24.8867 -24.8867 -24.8841 -24.8841 -24.8824 -24.8824 -24.8800 -24.8800 -24.8792 -24.8792 8.6833 8.6833 9.3045 9.3045 10.7611 10.7611 10.9425 10.9425 11.3036 11.3036 11.4555 11.4555 11.6255 11.6255 11.9231 11.9231 11.9784 11.9784 12.1179 12.1179 12.1532 12.1532 12.1883 12.1883 12.5824 12.5824 12.7388 12.7388 12.7898 12.7898 12.8731 12.8731 13.0268 13.0268 13.0663 13.0663 13.3237 13.3237 13.3880 13.3880 14.0811 14.0811 14.1937 14.1937 14.4921 14.4921 14.5893 14.5893 14.7448 14.7448 14.9746 14.9746 15.0504 15.0504 15.1147 15.1147 15.4560 15.4560 15.6327 15.6327 15.8334 15.8334 15.9039 15.9039 16.0022 16.0022 16.2586 16.2586 16.3675 16.3675 16.4670 16.4670 16.5988 16.5988 16.8896 16.8896 17.0890 17.0890 17.1966 17.1966 17.6739 17.6739 17.7564 17.7564 18.2375 18.2375 18.3800 18.3800 18.4937 18.4937 18.6297 18.6297 19.0344 19.0344 19.7134 19.7134 20.3811 20.3811 20.5698 20.5698 21.1750 21.1750 21.2513 21.2513 22.4847 22.4847 22.6292 22.6292 22.7813 22.7813 23.1182 23.1182 24.2904 24.2904 24.4742 24.4742 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10023 PWs) bands (ev): -74.8467 -74.8467 -74.8367 -74.8367 -74.7526 -74.7526 -74.7499 -74.7499 -74.7172 -74.7172 -74.7098 -74.7098 -74.6992 -74.6992 -74.6992 -74.6992 -58.2330 -58.2330 -58.2325 -58.2325 -58.2321 -58.2321 -58.2317 -58.2317 -41.7347 -41.7347 -41.6886 -41.6886 -41.6459 -41.6459 -41.6430 -41.6430 -41.5969 -41.5969 -41.5670 -41.5670 -41.5206 -41.5206 -41.5031 -41.5031 -28.5908 -28.5908 -28.5070 -28.5070 -28.3955 -28.3955 -28.3497 -28.3497 -28.2432 -28.2432 -28.1730 -28.1730 -28.1429 -28.1429 -28.0823 -28.0823 -28.0480 -28.0480 -28.0138 -28.0138 -27.9706 -27.9706 -27.9225 -27.9225 -27.8571 -27.8571 -27.8233 -27.8233 -27.7845 -27.7845 -27.7465 -27.7465 -25.1767 -25.1767 -25.1747 -25.1747 -25.1732 -25.1732 -25.1712 -25.1712 -24.8940 -24.8940 -24.8923 -24.8923 -24.8881 -24.8881 -24.8853 -24.8853 -24.8841 -24.8841 -24.8825 -24.8825 -24.8810 -24.8810 -24.8795 -24.8795 9.2160 9.2160 10.5004 10.5004 10.9287 10.9287 11.2338 11.2338 11.3911 11.3911 11.6024 11.6024 11.6808 11.6808 11.9922 11.9922 12.1150 12.1150 12.1844 12.1844 12.5533 12.5533 12.7427 12.7427 12.7979 12.7979 12.8573 12.8573 12.9671 12.9671 13.0873 13.0873 13.1867 13.1867 13.3173 13.3173 13.4734 13.4734 13.5646 13.5646 13.6463 13.6463 13.7968 13.7968 13.9514 13.9514 14.0790 14.0790 14.1901 14.1901 14.2951 14.2951 14.4312 14.4312 14.5821 14.5821 14.8077 14.8077 14.9309 14.9309 15.1069 15.1069 15.3003 15.3003 15.5691 15.5691 15.6809 15.6809 16.1453 16.1453 16.2540 16.2540 16.6982 16.6982 16.8850 16.8850 17.0510 17.0510 17.2398 17.2398 17.5262 17.5262 17.5821 17.5821 18.0030 18.0030 18.2614 18.2614 18.4497 18.4497 18.8473 18.8473 18.9542 18.9542 19.0706 19.0706 19.4026 19.4026 20.9910 20.9910 21.9234 21.9234 22.4678 22.4678 22.7159 22.7159 23.0760 23.0760 23.3835 23.3835 23.7163 23.7163 24.1329 24.1329 24.4773 24.4773 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 0.9789 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2055 ( 10030 PWs) bands (ev): -74.8444 -74.8444 -74.8394 -74.8394 -74.7518 -74.7518 -74.7504 -74.7504 -74.7153 -74.7153 -74.7116 -74.7116 -74.6992 -74.6992 -74.6992 -74.6992 -58.2329 -58.2329 -58.2327 -58.2327 -58.2320 -58.2320 -58.2317 -58.2317 -41.7255 -41.7255 -41.7032 -41.7032 -41.6459 -41.6459 -41.6431 -41.6431 -41.5856 -41.5856 -41.5715 -41.5715 -41.5169 -41.5169 -41.5080 -41.5080 -28.5782 -28.5782 -28.5260 -28.5260 -28.3874 -28.3874 -28.3313 -28.3313 -28.2547 -28.2547 -28.2021 -28.2021 -28.1469 -28.1469 -28.0954 -28.0954 -28.0454 -28.0454 -27.9836 -27.9836 -27.9515 -27.9515 -27.9094 -27.9094 -27.8644 -27.8644 -27.8379 -27.8379 -27.7791 -27.7791 -27.7570 -27.7570 -25.1763 -25.1763 -25.1754 -25.1754 -25.1724 -25.1724 -25.1715 -25.1715 -24.8939 -24.8939 -24.8924 -24.8924 -24.8880 -24.8880 -24.8854 -24.8854 -24.8839 -24.8839 -24.8828 -24.8828 -24.8810 -24.8810 -24.8795 -24.8795 9.4366 9.4366 10.0077 10.0077 11.0479 11.0479 11.1602 11.1602 11.5341 11.5341 11.6747 11.6747 11.8524 11.8524 11.9192 11.9192 12.1221 12.1221 12.2883 12.2883 12.4317 12.4317 12.4968 12.4968 12.7648 12.7648 12.8898 12.8898 12.9719 12.9719 13.1023 13.1023 13.1992 13.1992 13.2763 13.2763 13.3771 13.3771 13.5195 13.5195 13.6470 13.6470 13.7696 13.7696 13.8993 13.8993 14.0689 14.0689 14.2093 14.2093 14.3562 14.3562 14.6332 14.6332 14.7160 14.7160 14.9752 14.9752 15.0993 15.0993 15.2678 15.2678 15.4143 15.4143 15.7345 15.7345 15.8168 15.8168 16.0947 16.0947 16.2150 16.2150 16.3460 16.3460 16.6904 16.6904 16.8898 16.8898 16.9818 16.9818 17.2157 17.2157 17.3003 17.3003 18.1338 18.1338 18.2038 18.2038 18.4971 18.4971 18.5477 18.5477 19.4035 19.4035 19.8812 19.8812 20.4050 20.4050 20.6541 20.6541 21.0747 21.0747 21.5743 21.5743 22.3315 22.3315 22.7994 22.7994 23.3168 23.3168 23.8016 23.8016 24.3252 24.3252 25.0141 25.0141 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 0.9963 0.9963 0.3526 0.3526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 10074 PWs) bands (ev): -74.8462 -74.8462 -74.8367 -74.8367 -74.7489 -74.7489 -74.7489 -74.7489 -74.7209 -74.7209 -74.7114 -74.7114 -74.6992 -74.6992 -74.6992 -74.6992 -58.2328 -58.2328 -58.2328 -58.2328 -58.2319 -58.2319 -58.2319 -58.2319 -41.7362 -41.7362 -41.6887 -41.6887 -41.6461 -41.6461 -41.6423 -41.6423 -41.5859 -41.5859 -41.5371 -41.5371 -41.5334 -41.5334 -41.5302 -41.5302 -28.5874 -28.5874 -28.4798 -28.4798 -28.4010 -28.4010 -28.3197 -28.3197 -28.2386 -28.2386 -28.1785 -28.1785 -28.1203 -28.1203 -28.1201 -28.1201 -28.0429 -28.0429 -27.9932 -27.9932 -27.9698 -27.9698 -27.9154 -27.9154 -27.9138 -27.9138 -27.8150 -27.8150 -27.7889 -27.7889 -27.7746 -27.7746 -25.1758 -25.1758 -25.1756 -25.1756 -25.1723 -25.1723 -25.1721 -25.1721 -24.8942 -24.8942 -24.8922 -24.8922 -24.8884 -24.8884 -24.8841 -24.8841 -24.8837 -24.8837 -24.8834 -24.8834 -24.8816 -24.8816 -24.8796 -24.8796 9.7073 9.7073 10.9222 10.9222 11.0414 11.0414 11.0447 11.0447 11.7474 11.7474 11.7664 11.7664 11.8096 11.8096 11.9867 11.9867 11.9871 11.9871 12.0205 12.0205 12.4612 12.4612 12.5357 12.5357 12.8493 12.8493 12.9668 12.9668 13.0397 13.0397 13.0665 13.0665 13.1064 13.1064 13.3762 13.3762 13.3939 13.3939 13.4377 13.4377 13.5270 13.5270 13.7019 13.7019 13.7231 13.7231 13.9606 13.9606 14.1084 14.1084 14.2496 14.2496 14.5881 14.5881 14.6037 14.6037 14.8505 14.8505 14.8811 14.8811 15.0781 15.0781 15.2261 15.2261 15.4569 15.4569 15.4849 15.4849 16.2321 16.2321 16.2591 16.2591 16.3686 16.3686 16.5251 16.5251 16.9953 16.9953 17.0626 17.0626 17.5491 17.5491 17.6681 17.6681 17.8704 17.8704 17.9251 17.9251 18.4825 18.4825 18.5447 18.5447 18.7661 18.7661 18.9595 18.9595 19.4561 19.4561 21.7193 21.7193 22.3844 22.3844 22.6092 22.6092 22.7785 22.7785 23.1278 23.1278 23.1687 23.1687 24.4459 24.4459 24.6293 24.6293 24.6783 24.6783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2055 ( 10038 PWs) bands (ev): -74.8439 -74.8439 -74.8392 -74.8392 -74.7489 -74.7489 -74.7489 -74.7489 -74.7184 -74.7184 -74.7137 -74.7137 -74.6992 -74.6992 -74.6992 -74.6992 -58.2328 -58.2328 -58.2328 -58.2328 -58.2319 -58.2319 -58.2319 -58.2319 -41.7268 -41.7268 -41.7037 -41.7037 -41.6460 -41.6460 -41.6423 -41.6423 -41.5705 -41.5705 -41.5466 -41.5466 -41.5333 -41.5333 -41.5301 -41.5301 -28.5755 -28.5755 -28.4996 -28.4996 -28.3940 -28.3940 -28.2961 -28.2961 -28.2558 -28.2558 -28.2040 -28.2040 -28.1312 -28.1312 -28.1006 -28.1006 -28.0556 -28.0556 -27.9883 -27.9883 -27.9607 -27.9607 -27.8958 -27.8958 -27.8872 -27.8872 -27.8412 -27.8412 -27.7895 -27.7895 -27.7836 -27.7836 -25.1757 -25.1757 -25.1755 -25.1755 -25.1723 -25.1723 -25.1721 -25.1721 -24.8941 -24.8941 -24.8921 -24.8921 -24.8883 -24.8883 -24.8839 -24.8839 -24.8838 -24.8838 -24.8835 -24.8835 -24.8819 -24.8819 -24.8794 -24.8794 9.9266 9.9266 10.5099 10.5099 10.9279 10.9279 11.0493 11.0493 11.6310 11.6310 11.6325 11.6325 12.1254 12.1254 12.1507 12.1507 12.2059 12.2059 12.3345 12.3345 12.5824 12.5824 12.5973 12.5973 12.7731 12.7731 12.7865 12.7865 12.8371 12.8371 12.9795 12.9795 13.0680 13.0680 13.0951 13.0951 13.2550 13.2550 13.2725 13.2725 13.5381 13.5381 13.6219 13.6219 13.6738 13.6738 14.0819 14.0819 14.1619 14.1619 14.2216 14.2216 14.6959 14.6959 14.8949 14.8949 15.0033 15.0033 15.1043 15.1043 15.1618 15.1618 15.4461 15.4461 15.5814 15.5814 15.8110 15.8110 15.9352 15.9352 16.1385 16.1385 16.3702 16.3702 16.3806 16.3806 16.7638 16.7638 16.8386 16.8386 17.1271 17.1271 17.1382 17.1382 18.0303 18.0303 18.1859 18.1859 18.2178 18.2178 18.2960 18.2960 19.6914 19.6914 20.0110 20.0110 20.0539 20.0539 21.1765 21.1765 21.5883 21.5883 21.6587 21.6587 22.1795 22.1795 23.2204 23.2204 23.2621 23.2621 23.3178 23.3178 24.0632 24.0632 24.1122 24.1122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.2920 ev ! total energy = -2309.20946910 Ry Harris-Foulkes estimate = -2309.20946911 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -897.17859724 Ry hartree contribution = 515.18770878 Ry xc contribution = -376.39445106 Ry ewald contribution = -1550.82364429 Ry smearing contrib. (-TS) = -0.00048530 Ry convergence has been achieved in 9 iterations Writing output data file MgIr2.save init_run : 4.09s CPU 4.25s WALL ( 1 calls) electrons : 141.66s CPU 146.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.67s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 124.13s CPU 127.70s WALL ( 10 calls) sum_band : 16.16s CPU 16.66s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 1.26s CPU 1.72s WALL ( 10 calls) mix_rho : 0.07s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 294 calls) cegterg : 119.55s CPU 122.95s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.60s WALL ( 140 calls) addusdens : 0.63s CPU 1.01s WALL ( 10 calls) Called by *egterg: h_psi : 63.85s CPU 64.73s WALL ( 532 calls) s_psi : 9.08s CPU 8.99s WALL ( 532 calls) g_psi : 0.12s CPU 0.15s WALL ( 378 calls) cdiaghg : 32.20s CPU 32.81s WALL ( 504 calls) cegterg:over : 6.50s CPU 6.50s WALL ( 378 calls) cegterg:upda : 4.96s CPU 4.92s WALL ( 378 calls) cegterg:last : 2.66s CPU 2.68s WALL ( 140 calls) cdiaghg:chol : 2.21s CPU 2.23s WALL ( 504 calls) cdiaghg:inve : 1.68s CPU 1.75s WALL ( 504 calls) cdiaghg:para : 3.17s CPU 3.19s WALL ( 1008 calls) Called by h_psi: h_psi:vloc : 49.43s CPU 50.00s WALL ( 532 calls) h_psi:vnl : 14.06s CPU 14.40s WALL ( 532 calls) add_vuspsi : 7.12s CPU 7.41s WALL ( 532 calls) General routines calbec : 9.72s CPU 9.78s WALL ( 672 calls) fft : 0.20s CPU 0.19s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 55.03s CPU 55.84s WALL ( 352232 calls) interpolate : 0.08s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 19.14s CPU 19.45s WALL ( 352616 calls) PWSCF : 2m31.35s CPU 2m38.60s WALL This run was terminated on: 19:53:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=