Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:46:43 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 85 85 23 2473 2473 361 Max 86 86 24 2476 2476 364 Sum 6145 6145 1687 178135 178135 26081 bravais-lattice index = 14 lattice parameter (alat) = 16.6655 a.u. unit-cell volume = 1843.5876 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 264.00 number of Kohn-Sham states= 316 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)= 16.665493 celldm(2)= 1.000000 celldm(3)= 0.459916 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 0.459916 ) 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 2.174310 ) PseudoPot. # 1 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 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ga 13.00 69.72300 Ga( 1.00) Co 17.00 58.93320 Co( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3623849), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.7247699), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0871548), wk = 0.0185185 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3849002 0.3623849), wk = 0.2222222 k( 7) = ( 0.0000000 0.3849002 0.7247699), wk = 0.2222222 k( 8) = ( 0.0000000 0.3849002 -1.0871548), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.5773503 0.3623849), wk = 0.0740741 k( 11) = ( 0.3333333 0.5773503 0.7247699), wk = 0.0740741 k( 12) = ( 0.3333333 0.5773503 -1.0871548), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.2222222 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 Dense grid: 178135 G-vectors FFT dimensions: ( 96, 96, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.05 Mb ( 632, 316) NL pseudopotentials 2.95 Mb ( 316, 612) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2475) G-vector shells 0.01 Mb ( 1195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.19 Mb ( 632, 1264) Each subspace H/S matrix 0.67 Mb ( 210, 210) Each matrix 5.90 Mb ( 612, 2, 316) 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 263.96892, renormalised to 264.00000 Starting wfc are 366 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 117.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 57.4 secs total energy = -3804.60924772 Ry Harris-Foulkes estimate = -3807.37867079 Ry estimated scf accuracy < 3.55371314 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.9 total cpu time spent up to now is 106.1 secs total energy = -3802.39555118 Ry Harris-Foulkes estimate = -3811.23911403 Ry estimated scf accuracy < 36.03259858 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 4.2 total cpu time spent up to now is 151.2 secs total energy = -3804.46227164 Ry Harris-Foulkes estimate = -3807.60999387 Ry estimated scf accuracy < 21.39736899 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.3 total cpu time spent up to now is 183.8 secs total energy = -3806.07022921 Ry Harris-Foulkes estimate = -3806.51785314 Ry estimated scf accuracy < 5.00656524 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.4 total cpu time spent up to now is 213.1 secs total energy = -3806.14869470 Ry Harris-Foulkes estimate = -3806.38235315 Ry estimated scf accuracy < 1.29831872 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 1.9 total cpu time spent up to now is 241.6 secs total energy = -3806.18381841 Ry Harris-Foulkes estimate = -3806.31538955 Ry estimated scf accuracy < 1.17491777 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 269.4 secs total energy = -3806.26401250 Ry Harris-Foulkes estimate = -3806.29994418 Ry estimated scf accuracy < 0.40173523 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 1.3 total cpu time spent up to now is 296.9 secs total energy = -3806.27115643 Ry Harris-Foulkes estimate = -3806.27558925 Ry estimated scf accuracy < 0.05908251 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 3.2 total cpu time spent up to now is 327.8 secs total energy = -3806.27287124 Ry Harris-Foulkes estimate = -3806.27308674 Ry estimated scf accuracy < 0.00276666 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 4.4 total cpu time spent up to now is 362.5 secs total energy = -3806.27300878 Ry Harris-Foulkes estimate = -3806.27302597 Ry estimated scf accuracy < 0.00014305 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.5 total cpu time spent up to now is 393.5 secs total energy = -3806.27302076 Ry Harris-Foulkes estimate = -3806.27302240 Ry estimated scf accuracy < 0.00001655 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-09, avg # of iterations = 1.8 total cpu time spent up to now is 422.0 secs total energy = -3806.27302172 Ry Harris-Foulkes estimate = -3806.27302183 Ry estimated scf accuracy < 0.00000030 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 465.1 secs total energy = -3806.27302183 Ry Harris-Foulkes estimate = -3806.27302185 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 494.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22335 PWs) bands (ev): -77.1194 -77.1194 -77.1154 -77.1154 -77.1154 -77.1154 -77.0582 -77.0582 -77.0582 -77.0582 -77.0537 -77.0537 -77.0534 -77.0534 -77.0534 -77.0534 -77.0532 -77.0532 -42.8282 -42.8282 -42.8197 -42.8197 -42.8088 -42.8088 -42.7600 -42.7600 -42.7501 -42.7501 -42.7467 -42.7467 -42.7454 -42.7454 -42.7452 -42.7452 -42.7181 -42.7181 -41.1995 -41.1995 -41.1937 -41.1937 -41.1695 -41.1695 -41.0730 -41.0730 -41.0643 -41.0643 -41.0600 -41.0600 -41.0450 -41.0450 -41.0409 -41.0409 -41.0238 -41.0238 -40.9763 -40.9763 -40.9761 -40.9761 -40.9739 -40.9739 -40.9690 -40.9690 -40.9578 -40.9578 -40.9514 -40.9514 -40.9155 -40.9155 -40.9038 -40.9038 -40.8982 -40.8982 -28.0603 -28.0603 -28.0600 -28.0600 -27.5328 -27.5328 -9.0517 -9.0517 -9.0470 -9.0470 -8.6309 -8.6309 -7.6703 -7.6703 -7.6615 -7.6615 -7.5525 -7.5525 -7.5497 -7.5497 -7.2336 -7.2336 -7.2054 -7.2054 -0.5527 -0.5527 -0.5491 -0.5491 -0.5361 -0.5361 -0.5344 -0.5344 -0.4943 -0.4943 -0.4552 -0.4552 -0.4415 -0.4415 -0.4391 -0.4391 -0.4316 -0.4316 -0.4294 -0.4294 -0.4286 -0.4286 -0.4162 -0.4162 -0.1204 -0.1204 -0.0666 -0.0666 -0.0630 -0.0630 -0.0398 -0.0398 -0.0273 -0.0273 -0.0190 -0.0190 0.0166 0.0166 0.0223 0.0223 0.0288 0.0288 0.0702 0.0702 0.0747 0.0747 0.0888 0.0888 0.0957 0.0957 0.0972 0.0972 0.1009 0.1009 0.1226 0.1226 0.1395 0.1395 0.1467 0.1467 4.3835 4.3835 5.9788 5.9788 6.0010 6.0010 7.1798 7.1798 7.1989 7.1989 9.4119 9.4119 9.5467 9.5467 10.6708 10.6708 10.7122 10.7122 10.7290 10.7290 11.3069 11.3069 11.3478 11.3478 11.3548 11.3548 11.6942 11.6942 11.7105 11.7105 11.8901 11.8901 11.9027 11.9027 11.9257 11.9257 11.9361 11.9361 12.1984 12.1984 12.2766 12.2766 12.2832 12.2832 12.3027 12.3027 12.4084 12.4084 12.5390 12.5390 12.5652 12.5652 12.5867 12.5867 12.6077 12.6077 12.6350 12.6350 12.6627 12.6627 12.7271 12.7271 12.7594 12.7594 12.7729 12.7729 12.9105 12.9105 12.9808 12.9808 13.0258 13.0258 13.1966 13.1966 13.2111 13.2111 13.2171 13.2171 13.2766 13.2766 13.3125 13.3125 13.6124 13.6124 13.6797 13.6797 13.7184 13.7184 14.0592 14.0592 14.0930 14.0930 14.1413 14.1413 14.1416 14.1416 14.1447 14.1447 14.1673 14.1673 14.1683 14.1683 14.2010 14.2010 14.2414 14.2414 14.4941 14.4941 14.4997 14.4997 15.0292 15.0292 15.1059 15.1059 15.7321 15.7321 15.7510 15.7510 15.7797 15.7797 15.7992 15.7992 15.9200 15.9200 16.1813 16.1813 16.1968 16.1968 16.2936 16.2936 16.3665 16.3665 16.3708 16.3708 16.4742 16.4742 16.4800 16.4800 18.1636 18.1636 18.1960 18.1960 18.5925 18.5925 18.6189 18.6189 18.8134 18.8134 18.9392 18.9392 18.9712 18.9712 19.1010 19.1010 19.8804 19.8805 19.9133 19.9133 19.9579 19.9583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3624 ( 22240 PWs) bands (ev): -77.1189 -77.1189 -77.1146 -77.1146 -77.1146 -77.1146 -77.0579 -77.0579 -77.0579 -77.0579 -77.0533 -77.0533 -77.0533 -77.0533 -77.0527 -77.0527 -77.0527 -77.0527 -42.8284 -42.8284 -42.8196 -42.8196 -42.8087 -42.8087 -42.7599 -42.7599 -42.7498 -42.7498 -42.7467 -42.7467 -42.7452 -42.7452 -42.7451 -42.7451 -42.7179 -42.7179 -41.1995 -41.1995 -41.1936 -41.1936 -41.1694 -41.1694 -41.0730 -41.0730 -41.0641 -41.0641 -41.0600 -41.0600 -41.0450 -41.0450 -41.0407 -41.0407 -41.0237 -41.0237 -40.9762 -40.9762 -40.9760 -40.9760 -40.9739 -40.9739 -40.9690 -40.9690 -40.9576 -40.9576 -40.9512 -40.9512 -40.9154 -40.9154 -40.9039 -40.9039 -40.8981 -40.8981 -28.0593 -28.0593 -28.0589 -28.0589 -27.5316 -27.5316 -9.0555 -9.0555 -9.0515 -9.0515 -8.6376 -8.6376 -7.6670 -7.6670 -7.6589 -7.6589 -7.5688 -7.5688 -7.5669 -7.5669 -7.2521 -7.2521 -7.2012 -7.2012 -0.5539 -0.5539 -0.5461 -0.5461 -0.5338 -0.5338 -0.5337 -0.5337 -0.4948 -0.4948 -0.4584 -0.4584 -0.4482 -0.4482 -0.4423 -0.4423 -0.4307 -0.4307 -0.4251 -0.4251 -0.4248 -0.4248 -0.4141 -0.4141 -0.1224 -0.1224 -0.0668 -0.0668 -0.0615 -0.0615 -0.0431 -0.0431 -0.0264 -0.0264 -0.0182 -0.0182 0.0194 0.0194 0.0209 0.0209 0.0277 0.0277 0.0748 0.0748 0.0754 0.0754 0.0928 0.0928 0.0957 0.0957 0.0979 0.0979 0.1005 0.1005 0.1255 0.1255 0.1404 0.1404 0.1459 0.1459 4.6331 4.6331 6.1327 6.1327 6.1512 6.1512 7.3848 7.3848 7.4030 7.4030 9.5533 9.5533 9.8091 9.8091 10.2984 10.2984 10.8433 10.8433 10.8717 10.8717 10.9126 10.9126 11.3257 11.3257 11.3296 11.3296 11.4663 11.4663 11.4997 11.4997 11.5112 11.5112 11.8622 11.8622 12.0250 12.0250 12.0318 12.0318 12.1441 12.1441 12.1490 12.1490 12.3127 12.3127 12.3608 12.3608 12.3972 12.3972 12.4089 12.4089 12.4129 12.4129 12.6132 12.6132 12.6621 12.6621 12.7282 12.7282 12.7638 12.7638 12.8836 12.8836 12.8859 12.8859 12.9425 12.9425 12.9490 12.9490 12.9573 12.9573 12.9616 12.9616 13.0649 13.0649 13.0713 13.0713 13.2727 13.2727 13.2886 13.2886 13.3227 13.3227 13.5321 13.5321 13.6131 13.6131 13.6894 13.6894 13.7687 13.7687 14.0306 14.0306 14.1245 14.1245 14.1290 14.1290 14.1450 14.1450 14.1717 14.1717 14.2170 14.2170 14.2236 14.2236 14.2757 14.2757 14.5571 14.5571 14.5590 14.5590 15.0331 15.0331 15.1572 15.1572 15.1768 15.1768 15.2463 15.2463 15.4078 15.4078 15.4091 15.4091 15.7346 15.7346 15.7962 15.7962 15.8107 15.8107 16.1599 16.1599 16.1871 16.1871 16.5063 16.5063 16.5094 16.5094 16.8072 16.8072 17.9209 17.9209 17.9446 17.9446 18.6936 18.6936 18.7202 18.7202 18.8221 18.8221 18.8736 18.8736 18.8942 18.8942 19.2985 19.2985 19.5952 19.5952 19.7324 19.7324 19.7737 19.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7248 ( 22294 PWs) bands (ev): -77.1196 -77.1196 -77.1145 -77.1145 -77.1145 -77.1145 -77.0581 -77.0581 -77.0581 -77.0581 -77.0534 -77.0534 -77.0533 -77.0533 -77.0532 -77.0532 -77.0532 -77.0532 -42.8286 -42.8286 -42.8196 -42.8196 -42.8088 -42.8088 -42.7599 -42.7599 -42.7499 -42.7499 -42.7469 -42.7469 -42.7454 -42.7454 -42.7452 -42.7452 -42.7181 -42.7181 -41.1997 -41.1997 -41.1936 -41.1936 -41.1694 -41.1694 -41.0731 -41.0731 -41.0641 -41.0641 -41.0602 -41.0602 -41.0453 -41.0453 -41.0407 -41.0407 -41.0239 -41.0239 -40.9765 -40.9765 -40.9760 -40.9760 -40.9740 -40.9740 -40.9692 -40.9692 -40.9577 -40.9577 -40.9512 -40.9512 -40.9155 -40.9155 -40.9041 -40.9041 -40.8983 -40.8983 -28.0571 -28.0571 -28.0569 -28.0569 -27.5291 -27.5291 -9.0636 -9.0636 -9.0608 -9.0608 -8.6518 -8.6518 -7.6604 -7.6604 -7.6538 -7.6538 -7.6008 -7.6008 -7.6005 -7.6005 -7.2876 -7.2876 -7.1926 -7.1926 -0.5561 -0.5561 -0.5400 -0.5400 -0.5323 -0.5323 -0.5293 -0.5293 -0.4964 -0.4964 -0.4633 -0.4633 -0.4591 -0.4591 -0.4509 -0.4509 -0.4287 -0.4287 -0.4199 -0.4199 -0.4169 -0.4169 -0.4099 -0.4099 -0.1257 -0.1257 -0.0669 -0.0669 -0.0577 -0.0577 -0.0498 -0.0498 -0.0248 -0.0248 -0.0169 -0.0169 0.0136 0.0136 0.0261 0.0261 0.0293 0.0293 0.0800 0.0800 0.0842 0.0842 0.0949 0.0949 0.0982 0.0982 0.0995 0.0995 0.1002 0.1002 0.1308 0.1308 0.1421 0.1421 0.1448 0.1448 5.2942 5.2942 6.5042 6.5042 6.5126 6.5126 7.9183 7.9183 7.9346 7.9346 9.1012 9.1012 9.8877 9.8877 10.4184 10.4184 10.4522 10.4522 10.5635 10.5635 10.5742 10.5742 10.7202 10.7202 10.7256 10.7256 11.4626 11.4626 11.5005 11.5005 11.6649 11.6649 11.7884 11.7884 11.7939 11.7939 12.0799 12.0799 12.0824 12.0824 12.2654 12.2654 12.3305 12.3305 12.3835 12.3835 12.4807 12.4807 12.4821 12.4821 12.5405 12.5405 12.6027 12.6027 12.8096 12.8096 12.8363 12.8363 12.8506 12.8506 12.8804 12.8804 12.8962 12.8962 12.9023 12.9023 12.9455 12.9455 12.9656 12.9656 13.0189 13.0189 13.0410 13.0410 13.0472 13.0472 13.3562 13.3562 13.3829 13.3829 13.4759 13.4759 13.6401 13.6401 13.7038 13.7038 13.7645 13.7645 13.8462 13.8462 13.9072 13.9072 14.0214 14.0214 14.0274 14.0274 14.0841 14.0841 14.1142 14.1142 14.1499 14.1499 14.2248 14.2248 14.2346 14.2346 14.2624 14.2624 14.2633 14.2633 14.2678 14.2678 14.4661 14.4661 14.9912 14.9912 15.0357 15.0357 15.0454 15.0454 15.0540 15.0540 15.1411 15.1411 15.1767 15.1767 15.3633 15.3633 16.0112 16.0112 16.0269 16.0269 16.5673 16.5673 16.5701 16.5701 17.5206 17.5206 17.5618 17.5618 17.8048 17.8048 17.8184 17.8184 18.5875 18.5875 18.6018 18.6018 18.7408 18.7408 18.7428 18.7428 19.0664 19.0664 19.0686 19.0686 19.6933 19.6933 19.7419 19.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9986 0.9986 0.9985 0.9985 0.9979 0.9979 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0872 ( 22294 PWs) bands (ev): -77.1193 -77.1193 -77.1145 -77.1145 -77.1145 -77.1145 -77.0580 -77.0580 -77.0580 -77.0580 -77.0537 -77.0537 -77.0537 -77.0537 -77.0532 -77.0532 -77.0526 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0.0256 0.0256 0.0337 0.0337 0.0839 0.0839 0.0889 0.0889 0.0940 0.0940 0.0991 0.0991 0.0994 0.0994 0.1019 0.1019 0.1334 0.1334 0.1429 0.1429 0.1443 0.1443 5.8184 5.8184 6.7414 6.7414 6.7422 6.7422 8.3274 8.3274 8.3315 8.3315 8.3434 8.3434 9.7434 9.7434 10.1399 10.1399 10.1594 10.1594 10.2194 10.2194 10.2212 10.2212 10.6154 10.6154 10.8760 10.8760 11.6452 11.6452 11.6534 11.6534 11.7326 11.7326 11.8666 11.8666 11.8768 11.8768 12.1740 12.1740 12.2136 12.2136 12.3416 12.3416 12.3568 12.3568 12.4404 12.4404 12.4680 12.4680 12.5135 12.5135 12.5171 12.5171 12.5237 12.5237 12.7827 12.7827 12.7949 12.7949 12.8130 12.8130 12.8367 12.8367 12.9321 12.9321 12.9675 12.9675 12.9809 12.9809 13.0079 13.0079 13.0150 13.0150 13.0708 13.0708 13.1781 13.1781 13.3085 13.3085 13.3419 13.3419 13.4152 13.4152 13.5057 13.5057 13.7985 13.7985 13.8624 13.8624 13.8625 13.8625 13.9155 13.9155 13.9493 13.9493 13.9544 13.9544 13.9947 13.9947 14.0599 14.0599 14.1347 14.1347 14.1733 14.1733 14.2087 14.2087 14.2776 14.2776 14.2866 14.2866 14.3590 14.3590 14.3767 14.3767 14.3934 14.3934 14.4487 14.4487 14.5492 14.5492 15.0349 15.0349 15.1433 15.1433 15.1831 15.1831 15.1847 15.1847 15.8421 15.8421 15.8595 15.8595 16.4481 16.4481 16.6364 16.6364 16.6376 16.6376 17.9501 17.9501 17.9844 17.9844 18.4843 18.4843 18.4860 18.4860 18.8039 18.8039 18.8041 18.8041 18.8303 18.8303 18.8360 18.8360 18.8811 18.8811 19.1100 19.1100 20.6459 20.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.9918 0.9918 0.3698 0.3698 0.1382 0.1382 0.0448 0.0448 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22255 PWs) bands (ev): -77.1180 -77.1180 -77.1158 -77.1158 -77.1147 -77.1147 -77.0578 -77.0578 -77.0565 -77.0565 -77.0543 -77.0543 -77.0535 -77.0535 -77.0532 -77.0532 -77.0530 -77.0530 -42.8262 -42.8262 -42.8192 -42.8192 -42.8114 -42.8114 -42.7611 -42.7611 -42.7549 -42.7549 -42.7518 -42.7518 -42.7395 -42.7395 -42.7348 -42.7348 -42.7224 -42.7224 -41.1978 -41.1978 -41.1908 -41.1908 -41.1755 -41.1755 -41.0721 -41.0721 -41.0674 -41.0674 -41.0581 -41.0581 -41.0423 -41.0423 -41.0374 -41.0374 -41.0272 -41.0272 -40.9777 -40.9777 -40.9766 -40.9766 -40.9699 -40.9699 -40.9663 -40.9663 -40.9595 -40.9595 -40.9553 -40.9553 -40.9110 -40.9110 -40.9045 -40.9045 -40.9005 -40.9005 -28.0603 -28.0603 -28.0600 -28.0600 -27.5328 -27.5328 -9.0507 -9.0507 -9.0480 -9.0480 -8.6309 -8.6309 -7.6685 -7.6685 -7.6634 -7.6634 -7.5519 -7.5519 -7.5502 -7.5502 -7.2336 -7.2336 -7.2055 -7.2055 -0.5486 -0.5486 -0.5453 -0.5453 -0.5352 -0.5352 -0.5347 -0.5347 -0.4915 -0.4915 -0.4604 -0.4604 -0.4417 -0.4417 -0.4400 -0.4400 -0.4341 -0.4341 -0.4281 -0.4281 -0.4254 -0.4254 -0.4183 -0.4183 -0.1206 -0.1206 -0.0646 -0.0646 -0.0613 -0.0613 -0.0435 -0.0435 -0.0258 -0.0258 -0.0179 -0.0179 0.0190 0.0190 0.0233 0.0233 0.0301 0.0301 0.0691 0.0691 0.0741 0.0741 0.0854 0.0854 0.0959 0.0959 0.0984 0.0984 0.0995 0.0995 0.1247 0.1247 0.1371 0.1371 0.1421 0.1421 4.6064 4.6064 5.5300 5.5300 5.8808 5.8808 7.0971 7.0971 7.6090 7.6090 9.3477 9.3477 9.9082 9.9082 10.0677 10.0677 10.7699 10.7699 11.4253 11.4253 11.4508 11.4508 11.5082 11.5082 11.6042 11.6042 11.6940 11.6940 11.7286 11.7286 11.7333 11.7333 11.8230 11.8230 11.9072 11.9072 11.9139 11.9139 11.9457 11.9457 12.0799 12.0799 12.1034 12.1034 12.1821 12.1821 12.3371 12.3371 12.3769 12.3769 12.4710 12.4710 12.5509 12.5509 12.6517 12.6517 12.6556 12.6556 12.6892 12.6892 12.8536 12.8536 12.8860 12.8860 12.9042 12.9042 12.9514 12.9514 13.0496 13.0496 13.1140 13.1140 13.1530 13.1530 13.3126 13.3126 13.3295 13.3295 13.3979 13.3979 13.4483 13.4483 13.4603 13.4603 13.6180 13.6180 13.6906 13.6906 13.8190 13.8190 13.9234 13.9234 13.9534 13.9534 14.0078 14.0078 14.0256 14.0256 14.1000 14.1000 14.1522 14.1522 14.1876 14.1876 14.2927 14.2927 14.4572 14.4572 14.8667 14.8667 15.0747 15.0747 15.3280 15.3280 15.3659 15.3659 15.4956 15.4956 15.6661 15.6661 15.7662 15.7662 15.9750 15.9750 15.9987 15.9987 16.3318 16.3318 16.4032 16.4032 16.4827 16.4827 16.4961 16.4961 17.0121 17.0121 17.1591 17.1591 17.8925 17.8925 17.9280 17.9280 18.2399 18.2399 18.6445 18.6445 18.7523 18.7523 18.9612 18.9612 18.9717 18.9717 18.9806 18.9806 19.0393 19.0393 19.1598 19.1598 19.2968 19.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3624 ( 22276 PWs) bands (ev): -77.1181 -77.1181 -77.1158 -77.1158 -77.1149 -77.1149 -77.0578 -77.0578 -77.0569 -77.0569 -77.0542 -77.0542 -77.0534 -77.0534 -77.0532 -77.0532 -77.0531 -77.0531 -42.8262 -42.8262 -42.8193 -42.8193 -42.8114 -42.8114 -42.7611 -42.7611 -42.7550 -42.7550 -42.7518 -42.7518 -42.7396 -42.7396 -42.7348 -42.7348 -42.7225 -42.7225 -41.1978 -41.1978 -41.1908 -41.1908 -41.1756 -41.1756 -41.0722 -41.0722 -41.0674 -41.0674 -41.0582 -41.0582 -41.0424 -41.0424 -41.0374 -41.0374 -41.0273 -41.0273 -40.9778 -40.9778 -40.9767 -40.9767 -40.9700 -40.9700 -40.9664 -40.9664 -40.9596 -40.9596 -40.9553 -40.9553 -40.9111 -40.9111 -40.9045 -40.9045 -40.9006 -40.9006 -28.0592 -28.0592 -28.0590 -28.0590 -27.5316 -27.5316 -9.0547 -9.0547 -9.0524 -9.0524 -8.6377 -8.6377 -7.6654 -7.6654 -7.6607 -7.6607 -7.5684 -7.5684 -7.5673 -7.5673 -7.2521 -7.2521 -7.2012 -7.2012 -0.5496 -0.5496 -0.5426 -0.5426 -0.5342 -0.5342 -0.5328 -0.5328 -0.4923 -0.4923 -0.4633 -0.4633 -0.4487 -0.4487 -0.4427 -0.4427 -0.4325 -0.4325 -0.4248 -0.4248 -0.4227 -0.4227 -0.4149 -0.4149 -0.1226 -0.1226 -0.0652 -0.0652 -0.0603 -0.0603 -0.0461 -0.0461 -0.0247 -0.0247 -0.0171 -0.0171 0.0205 0.0205 0.0232 0.0232 0.0286 0.0286 0.0733 0.0733 0.0745 0.0745 0.0896 0.0896 0.0959 0.0959 0.0989 0.0989 0.0997 0.0997 0.1270 0.1270 0.1380 0.1380 0.1420 0.1420 4.8470 4.8470 5.7221 5.7221 6.0463 6.0463 7.3023 7.3023 7.7892 7.7892 9.3762 9.3762 10.0046 10.0046 10.2507 10.2507 10.7640 10.7640 11.0858 11.0858 11.1391 11.1391 11.2373 11.2373 11.2803 11.2803 11.5014 11.5014 11.5595 11.5595 11.6179 11.6179 11.8483 11.8483 11.9400 11.9400 12.0263 12.0263 12.1083 12.1083 12.1704 12.1704 12.2031 12.2031 12.2129 12.2129 12.2963 12.2963 12.4267 12.4267 12.4720 12.4720 12.5236 12.5236 12.6118 12.6118 12.7177 12.7177 12.7507 12.7507 12.8229 12.8229 12.8636 12.8636 12.9450 12.9450 13.0176 13.0176 13.1453 13.1453 13.1616 13.1616 13.2035 13.2035 13.2670 13.2670 13.3185 13.3185 13.3516 13.3516 13.4185 13.4185 13.5258 13.5258 13.6531 13.6531 13.7116 13.7116 13.8187 13.8187 13.8860 13.8860 13.9638 13.9638 13.9887 13.9887 14.0599 14.0599 14.1230 14.1230 14.1381 14.1381 14.1773 14.1773 14.3519 14.3519 14.4163 14.4163 14.5049 14.5049 14.6778 14.6778 14.8591 14.8591 15.3296 15.3296 15.4245 15.4245 15.5106 15.5106 15.6229 15.6229 15.6850 15.6850 15.8349 15.8349 16.0632 16.0632 16.0838 16.0838 16.3658 16.3658 16.4973 16.4973 16.7018 16.7018 16.7534 16.7534 17.5162 17.5162 17.6789 17.6789 18.0477 18.0477 18.1120 18.1120 18.5337 18.5337 18.9001 18.9001 18.9263 18.9263 18.9673 18.9673 19.1033 19.1033 19.5644 19.5644 19.9065 19.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4981 0.4981 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7248 ( 22290 PWs) bands (ev): -77.1183 -77.1183 -77.1157 -77.1157 -77.1149 -77.1149 -77.0582 -77.0582 -77.0570 -77.0570 -77.0544 -77.0544 -77.0532 -77.0532 -77.0531 -77.0531 -77.0529 -77.0529 -42.8263 -42.8263 -42.8193 -42.8193 -42.8115 -42.8115 -42.7610 -42.7610 -42.7550 -42.7550 -42.7518 -42.7518 -42.7398 -42.7398 -42.7349 -42.7349 -42.7227 -42.7227 -41.1978 -41.1978 -41.1908 -41.1908 -41.1756 -41.1756 -41.0722 -41.0722 -41.0673 -41.0673 -41.0585 -41.0585 -41.0426 -41.0426 -41.0374 -41.0374 -41.0274 -41.0274 -40.9780 -40.9780 -40.9769 -40.9769 -40.9701 -40.9701 -40.9664 -40.9664 -40.9596 -40.9596 -40.9553 -40.9553 -40.9112 -40.9112 -40.9047 -40.9047 -40.9007 -40.9007 -28.0571 -28.0571 -28.0569 -28.0569 -27.5291 -27.5291 -9.0630 -9.0630 -9.0614 -9.0614 -8.6518 -8.6518 -7.6591 -7.6591 -7.6553 -7.6553 -7.6007 -7.6007 -7.6006 -7.6006 -7.2876 -7.2876 -7.1927 -7.1927 -0.5514 -0.5514 -0.5369 -0.5369 -0.5329 -0.5329 -0.5281 -0.5281 -0.4945 -0.4945 -0.4675 -0.4675 -0.4599 -0.4599 -0.4506 -0.4506 -0.4297 -0.4297 -0.4208 -0.4208 -0.4164 -0.4164 -0.4087 -0.4087 -0.1257 -0.1257 -0.0663 -0.0663 -0.0572 -0.0572 -0.0516 -0.0516 -0.0230 -0.0230 -0.0157 -0.0157 0.0168 0.0168 0.0263 0.0263 0.0304 0.0304 0.0771 0.0771 0.0838 0.0838 0.0945 0.0945 0.0961 0.0961 0.0999 0.0999 0.1002 0.1002 0.1311 0.1311 0.1396 0.1396 0.1422 0.1422 5.4789 5.4789 6.2035 6.2035 6.4548 6.4548 7.8124 7.8124 8.2250 8.2250 9.3184 9.3184 9.4032 9.4032 9.9334 9.9334 10.2192 10.2192 10.7599 10.7599 10.8915 10.8915 11.0240 11.0240 11.0296 11.0296 11.4940 11.4940 11.6686 11.6686 11.8181 11.8181 11.8534 11.8534 11.9663 11.9663 11.9927 11.9927 12.0249 12.0249 12.2034 12.2034 12.2930 12.2930 12.3149 12.3149 12.3524 12.3524 12.4848 12.4848 12.5693 12.5693 12.6102 12.6102 12.6577 12.6577 12.6808 12.6808 12.7478 12.7478 12.7926 12.7926 12.8611 12.8611 12.9057 12.9057 12.9464 12.9464 13.1154 13.1154 13.2079 13.2079 13.2516 13.2516 13.2844 13.2844 13.3604 13.3604 13.4909 13.4909 13.5391 13.5391 13.5826 13.5826 13.6410 13.6410 13.7562 13.7562 13.7898 13.7898 13.8962 13.8962 13.9176 13.9176 13.9726 13.9726 14.0427 14.0427 14.0910 14.0910 14.1319 14.1319 14.1743 14.1743 14.2210 14.2210 14.3100 14.3100 14.3482 14.3482 14.3939 14.3939 14.5261 14.5261 14.5380 14.5380 14.6722 14.6722 14.8989 14.8989 15.2240 15.2240 15.2480 15.2480 15.4885 15.4885 15.6303 15.6303 15.8439 15.8439 15.9716 15.9716 16.5342 16.5342 16.7196 16.7196 17.0662 17.0662 17.3931 17.3931 17.5869 17.5869 17.6974 17.6974 18.1061 18.1061 18.4966 18.4966 18.5491 18.5491 18.7860 18.7860 19.0460 19.0460 19.3344 19.3344 19.4722 19.4722 19.7195 19.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9555 0.9555 0.5654 0.5654 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.0872 ( 22330 PWs) bands (ev): -77.1184 -77.1184 -77.1160 -77.1160 -77.1148 -77.1148 -77.0583 -77.0583 -77.0571 -77.0571 -77.0546 -77.0546 -77.0536 -77.0536 -77.0534 -77.0534 -77.0531 -77.0531 -42.8265 -42.8265 -42.8194 -42.8194 -42.8115 -42.8115 -42.7610 -42.7610 -42.7550 -42.7550 -42.7519 -42.7519 -42.7399 -42.7399 -42.7350 -42.7350 -42.7227 -42.7227 -41.1979 -41.1979 -41.1909 -41.1909 -41.1756 -41.1756 -41.0723 -41.0723 -41.0674 -41.0674 -41.0586 -41.0586 -41.0427 -41.0427 -41.0375 -41.0375 -41.0276 -41.0276 -40.9781 -40.9781 -40.9770 -40.9770 -40.9701 -40.9701 -40.9665 -40.9665 -40.9596 -40.9596 -40.9554 -40.9554 -40.9113 -40.9113 -40.9048 -40.9048 -40.9008 -40.9008 -28.0560 -28.0560 -28.0559 -28.0559 -27.5278 -27.5278 -9.0674 -9.0674 -9.0661 -9.0661 -8.6593 -8.6593 -7.6560 -7.6560 -7.6526 -7.6526 -7.6168 -7.6168 -7.6164 -7.6164 -7.3047 -7.3047 -7.1883 -7.1883 -0.5523 -0.5523 -0.5341 -0.5341 -0.5320 -0.5320 -0.5260 -0.5260 -0.4962 -0.4962 -0.4692 -0.4692 -0.4646 -0.4646 -0.4550 -0.4550 -0.4284 -0.4284 -0.4198 -0.4198 -0.4130 -0.4130 -0.4060 -0.4060 -0.1269 -0.1269 -0.0665 -0.0665 -0.0551 -0.0551 -0.0549 -0.0549 -0.0227 -0.0227 -0.0152 -0.0152 0.0148 0.0148 0.0253 0.0253 0.0344 0.0344 0.0801 0.0801 0.0886 0.0886 0.0947 0.0947 0.0969 0.0969 0.1000 0.1000 0.1009 0.1009 0.1330 0.1330 0.1404 0.1404 0.1425 0.1425 5.9679 5.9679 6.5357 6.5357 6.7264 6.7264 8.1769 8.1769 8.5172 8.5172 8.5648 8.5648 9.3824 9.3824 9.4301 9.4301 9.6634 9.6634 10.6849 10.6849 10.8557 10.8557 10.9001 10.9001 11.2763 11.2763 11.6420 11.6420 11.6835 11.6835 11.9009 11.9009 11.9681 11.9681 12.0408 12.0408 12.0882 12.0882 12.1061 12.1061 12.2621 12.2621 12.2950 12.2950 12.4130 12.4130 12.4383 12.4383 12.4935 12.4935 12.5708 12.5708 12.6266 12.6266 12.6599 12.6599 12.6836 12.6836 12.7263 12.7263 12.7898 12.7898 12.8075 12.8075 12.8562 12.8562 12.9740 12.9740 13.0523 13.0523 13.1606 13.1606 13.2140 13.2140 13.2844 13.2844 13.2974 13.2974 13.3806 13.3806 13.4596 13.4596 13.5849 13.5849 13.6491 13.6491 13.7947 13.7947 13.8287 13.8287 13.9105 13.9105 13.9365 13.9365 13.9612 13.9612 13.9794 13.9794 14.0073 14.0073 14.0479 14.0479 14.0819 14.0819 14.0877 14.0877 14.1127 14.1127 14.1645 14.1645 14.2140 14.2140 14.3228 14.3228 14.5594 14.5594 14.6441 14.6441 14.6543 14.6543 14.6774 14.6774 15.2717 15.2717 15.4911 15.4911 15.6565 15.6565 15.7265 15.7265 15.8933 15.8933 16.5309 16.5309 16.8872 16.8872 17.1084 17.1084 17.1273 17.1273 17.5970 17.5970 17.8494 17.8494 18.4216 18.4216 18.6798 18.6798 18.7369 18.7369 18.8089 18.8089 18.8340 18.8340 19.1658 19.1658 19.3211 19.3211 19.3225 19.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8937 0.8937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22248 PWs) bands (ev): -77.1166 -77.1166 -77.1166 -77.1166 -77.1153 -77.1153 -77.0579 -77.0579 -77.0554 -77.0554 -77.0554 -77.0554 -77.0534 -77.0534 -77.0529 -77.0529 -77.0529 -77.0529 -42.8243 -42.8243 -42.8202 -42.8202 -42.8123 -42.8123 -42.7615 -42.7615 -42.7555 -42.7555 -42.7546 -42.7546 -42.7341 -42.7341 -42.7300 -42.7300 -42.7287 -42.7287 -41.1971 -41.1971 -41.1873 -41.1873 -41.1804 -41.1804 -41.0707 -41.0707 -41.0700 -41.0700 -41.0578 -41.0578 -41.0392 -41.0392 -41.0352 -41.0352 -41.0309 -41.0309 -40.9782 -40.9782 -40.9768 -40.9768 -40.9681 -40.9681 -40.9629 -40.9629 -40.9604 -40.9604 -40.9597 -40.9597 -40.9076 -40.9076 -40.9052 -40.9052 -40.9026 -40.9026 -28.0602 -28.0602 -28.0602 -28.0602 -27.5328 -27.5328 -9.0494 -9.0494 -9.0494 -9.0494 -8.6310 -8.6310 -7.6660 -7.6660 -7.6659 -7.6659 -7.5511 -7.5511 -7.5510 -7.5510 -7.2336 -7.2336 -7.2056 -7.2056 -0.5474 -0.5474 -0.5419 -0.5419 -0.5351 -0.5351 -0.5349 -0.5349 -0.4899 -0.4899 -0.4637 -0.4637 -0.4417 -0.4417 -0.4405 -0.4405 -0.4351 -0.4351 -0.4267 -0.4267 -0.4238 -0.4238 -0.4202 -0.4202 -0.1207 -0.1207 -0.0631 -0.0631 -0.0613 -0.0613 -0.0439 -0.0439 -0.0273 -0.0273 -0.0160 -0.0160 0.0203 0.0203 0.0238 0.0238 0.0306 0.0306 0.0686 0.0686 0.0734 0.0734 0.0845 0.0845 0.0957 0.0957 0.0982 0.0982 0.0998 0.0998 0.1260 0.1260 0.1354 0.1354 0.1398 0.1398 4.7933 4.7933 5.4943 5.4943 5.5002 5.5002 7.5090 7.5090 7.5126 7.5126 8.8489 8.8489 10.1993 10.1993 10.7858 10.7858 10.7942 10.7942 11.1065 11.1065 11.5382 11.5382 11.5416 11.5416 11.5441 11.5441 11.5449 11.5449 11.6028 11.6028 11.8134 11.8134 11.8214 11.8214 11.8882 11.8882 11.9506 11.9506 11.9731 11.9731 12.0126 12.0126 12.0688 12.0688 12.0800 12.0800 12.2985 12.2985 12.4281 12.4281 12.4672 12.4672 12.4676 12.4676 12.6269 12.6269 12.6815 12.6815 12.7449 12.7449 12.7514 12.7514 12.7893 12.7893 12.8018 12.8018 12.8861 12.8861 13.1958 13.1958 13.2009 13.2009 13.3633 13.3633 13.3644 13.3644 13.3725 13.3725 13.5209 13.5209 13.5330 13.5330 13.5796 13.5796 13.6389 13.6389 13.7351 13.7351 13.7434 13.7434 13.7459 13.7459 13.7759 13.7759 13.8013 13.8013 13.8575 13.8575 14.1572 14.1572 14.1617 14.1617 14.1636 14.1636 14.3564 14.3564 14.3709 14.3709 15.1152 15.1152 15.1388 15.1388 15.1717 15.1717 15.3951 15.3951 15.4571 15.4571 15.7641 15.7641 15.7687 15.7687 15.8086 15.8086 15.8131 15.8131 16.4401 16.4401 16.4538 16.4538 16.4785 16.4785 17.2374 17.2374 17.2591 17.2591 17.6455 17.6455 17.6546 17.6546 17.6895 17.6895 17.8422 17.8422 18.1864 18.1864 18.2084 18.2084 18.3326 18.3326 18.8388 18.8388 19.0604 19.0604 19.0617 19.0617 19.5725 19.5725 19.5807 19.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4161 0.4161 0.1963 0.1963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3624 ( 22245 PWs) bands (ev): -77.1167 -77.1167 -77.1167 -77.1167 -77.1149 -77.1149 -77.0578 -77.0578 -77.0557 -77.0557 -77.0557 -77.0557 -77.0530 -77.0530 -77.0526 -77.0526 -77.0526 -77.0526 -42.8243 -42.8243 -42.8202 -42.8202 -42.8122 -42.8122 -42.7614 -42.7614 -42.7556 -42.7556 -42.7547 -42.7547 -42.7341 -42.7341 -42.7300 -42.7300 -42.7288 -42.7288 -41.1970 -41.1970 -41.1873 -41.1873 -41.1803 -41.1803 -41.0707 -41.0707 -41.0700 -41.0700 -41.0579 -41.0579 -41.0393 -41.0393 -41.0353 -41.0353 -41.0308 -41.0308 -40.9783 -40.9783 -40.9769 -40.9769 -40.9681 -40.9681 -40.9630 -40.9630 -40.9604 -40.9604 -40.9597 -40.9597 -40.9076 -40.9076 -40.9052 -40.9052 -40.9026 -40.9026 -28.0591 -28.0591 -28.0591 -28.0591 -27.5316 -27.5316 -9.0535 -9.0535 -9.0535 -9.0535 -8.6377 -8.6377 -7.6631 -7.6631 -7.6630 -7.6630 -7.5680 -7.5680 -7.5678 -7.5678 -7.2521 -7.2521 -7.2013 -7.2013 -0.5477 -0.5477 -0.5399 -0.5399 -0.5345 -0.5345 -0.5325 -0.5325 -0.4908 -0.4908 -0.4664 -0.4664 -0.4490 -0.4490 -0.4429 -0.4429 -0.4333 -0.4333 -0.4242 -0.4242 -0.4220 -0.4220 -0.4154 -0.4154 -0.1226 -0.1226 -0.0643 -0.0643 -0.0605 -0.0605 -0.0461 -0.0461 -0.0257 -0.0257 -0.0153 -0.0153 0.0220 0.0220 0.0234 0.0234 0.0291 0.0291 0.0729 0.0729 0.0736 0.0736 0.0888 0.0888 0.0960 0.0960 0.0982 0.0982 0.1001 0.1001 0.1280 0.1280 0.1361 0.1361 0.1402 0.1402 5.0256 5.0256 5.6918 5.6918 5.6958 5.6958 7.6871 7.6871 7.6912 7.6912 8.9398 8.9398 10.4749 10.4749 10.5900 10.5900 10.6015 10.6015 10.8640 10.8640 11.2794 11.2794 11.2885 11.2885 11.3358 11.3358 11.5002 11.5002 11.5017 11.5017 11.7542 11.7542 11.7566 11.7566 11.8076 11.8076 11.9836 11.9836 12.0928 12.0928 12.0961 12.0961 12.1567 12.1567 12.1629 12.1629 12.3622 12.3622 12.4197 12.4197 12.4490 12.4490 12.4804 12.4804 12.6403 12.6403 12.6541 12.6541 12.7349 12.7349 12.7662 12.7662 12.8809 12.8809 12.9012 12.9012 13.0906 13.0906 13.1900 13.1900 13.2054 13.2054 13.3371 13.3371 13.3983 13.3983 13.4208 13.4208 13.4607 13.4607 13.5614 13.5614 13.6254 13.6254 13.6432 13.6432 13.7151 13.7151 13.7209 13.7209 13.8444 13.8444 13.8611 13.8611 13.8676 13.8676 13.8829 13.8829 14.1150 14.1150 14.1186 14.1186 14.1389 14.1389 14.4130 14.4130 14.4141 14.4141 14.4510 14.4510 14.4861 14.4861 14.6976 14.6976 15.4428 15.4428 15.4711 15.4711 15.4816 15.4816 15.6382 15.6382 15.6739 15.6739 15.7998 15.7998 16.1652 16.1652 16.1907 16.1907 16.3211 16.3211 16.9357 16.9357 16.9515 16.9515 17.3357 17.3357 17.4148 17.4148 17.4693 17.4693 17.4845 17.4845 17.7466 17.7466 17.7581 17.7581 18.2395 18.2395 18.9461 18.9461 18.9485 18.9485 19.0837 19.0837 20.0035 20.0035 20.0139 20.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0110 0.0110 0.0101 0.0101 0.0007 0.0007 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 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 0.7248 ( 22269 PWs) bands (ev): -77.1169 -77.1169 -77.1169 -77.1169 -77.1147 -77.1147 -77.0576 -77.0576 -77.0557 -77.0557 -77.0557 -77.0557 -77.0530 -77.0530 -77.0530 -77.0530 -77.0529 -77.0529 -42.8244 -42.8244 -42.8203 -42.8203 -42.8122 -42.8122 -42.7613 -42.7613 -42.7556 -42.7556 -42.7547 -42.7547 -42.7341 -42.7341 -42.7303 -42.7303 -42.7290 -42.7290 -41.1970 -41.1970 -41.1873 -41.1873 -41.1803 -41.1803 -41.0708 -41.0708 -41.0700 -41.0700 -41.0580 -41.0580 -41.0393 -41.0393 -41.0357 -41.0357 -41.0308 -41.0308 -40.9784 -40.9784 -40.9771 -40.9771 -40.9682 -40.9682 -40.9630 -40.9630 -40.9604 -40.9604 -40.9596 -40.9596 -40.9078 -40.9078 -40.9054 -40.9054 -40.9027 -40.9027 -28.0570 -28.0570 -28.0570 -28.0570 -27.5291 -27.5291 -9.0622 -9.0622 -9.0622 -9.0622 -8.6518 -8.6518 -7.6574 -7.6574 -7.6572 -7.6572 -7.6007 -7.6007 -7.6005 -7.6005 -7.2876 -7.2876 -7.1926 -7.1926 -0.5490 -0.5490 -0.5347 -0.5347 -0.5334 -0.5334 -0.5277 -0.5277 -0.4935 -0.4935 -0.4700 -0.4700 -0.4604 -0.4604 -0.4505 -0.4505 -0.4301 -0.4301 -0.4212 -0.4212 -0.4163 -0.4163 -0.4082 -0.4082 -0.1256 -0.1256 -0.0660 -0.0660 -0.0585 -0.0585 -0.0504 -0.0504 -0.0235 -0.0235 -0.0143 -0.0143 0.0187 0.0187 0.0260 0.0260 0.0307 0.0307 0.0758 0.0758 0.0835 0.0835 0.0941 0.0941 0.0964 0.0964 0.0980 0.0980 0.1011 0.1011 0.1315 0.1315 0.1376 0.1376 0.1413 0.1413 5.6291 5.6291 6.1900 6.1900 6.1924 6.1924 8.1058 8.1058 8.1115 8.1115 9.0923 9.0923 9.6570 9.6570 9.8126 9.8126 9.8143 9.8143 11.0494 11.0494 11.0598 11.0598 11.2326 11.2326 11.3193 11.3193 11.3774 11.3774 11.3802 11.3802 11.9172 11.9172 11.9183 11.9183 11.9608 11.9608 11.9808 11.9808 12.1160 12.1160 12.1162 12.1162 12.3238 12.3238 12.3301 12.3301 12.3442 12.3442 12.4048 12.4048 12.4234 12.4234 12.4385 12.4385 12.7109 12.7109 12.7289 12.7289 12.7388 12.7388 12.7668 12.7668 12.9026 12.9026 12.9125 12.9125 13.1577 13.1577 13.2035 13.2035 13.2113 13.2113 13.3169 13.3169 13.4252 13.4252 13.4332 13.4332 13.4665 13.4665 13.5848 13.5848 13.5998 13.5998 13.6396 13.6396 13.7082 13.7082 13.7151 13.7151 13.7558 13.7558 13.7580 13.7580 13.8901 13.8901 14.0495 14.0495 14.0929 14.0929 14.1251 14.1251 14.1680 14.1680 14.2055 14.2055 14.2092 14.2092 14.4199 14.4199 14.4455 14.4455 14.4605 14.4605 14.6035 14.6035 14.7771 14.7771 14.7944 14.7944 15.0399 15.0399 15.1551 15.1551 15.1687 15.1687 16.0037 16.0037 16.1518 16.1518 16.1798 16.1798 16.5757 16.5757 16.6141 16.6141 16.6898 16.6898 17.6333 17.6333 17.7819 17.7819 17.7973 17.7973 17.9806 17.9806 17.9863 17.9863 18.3385 18.3385 18.6425 18.6425 18.8700 18.8700 18.8811 18.8811 19.6142 19.6142 19.6232 19.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0010 0.0010 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 0.0000 0.0000 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 0.5774-1.0872 ( 22224 PWs) bands (ev): -77.1168 -77.1168 -77.1168 -77.1168 -77.1144 -77.1144 -77.0574 -77.0574 -77.0553 -77.0553 -77.0553 -77.0553 -77.0536 -77.0536 -77.0524 -77.0524 -77.0524 -77.0524 -42.8242 -42.8242 -42.8201 -42.8201 -42.8123 -42.8123 -42.7615 -42.7615 -42.7555 -42.7555 -42.7546 -42.7546 -42.7340 -42.7340 -42.7303 -42.7303 -42.7290 -42.7290 -41.1970 -41.1970 -41.1872 -41.1872 -41.1803 -41.1803 -41.0708 -41.0708 -41.0699 -41.0699 -41.0581 -41.0581 -41.0392 -41.0392 -41.0357 -41.0357 -41.0309 -41.0309 -40.9784 -40.9784 -40.9771 -40.9771 -40.9682 -40.9682 -40.9630 -40.9630 -40.9604 -40.9604 -40.9595 -40.9595 -40.9078 -40.9078 -40.9054 -40.9054 -40.9028 -40.9028 -28.0560 -28.0560 -28.0560 -28.0560 -27.5278 -27.5278 -9.0668 -9.0668 -9.0668 -9.0668 -8.6593 -8.6593 -7.6545 -7.6545 -7.6543 -7.6543 -7.6167 -7.6167 -7.6165 -7.6165 -7.3046 -7.3046 -7.1883 -7.1883 -0.5498 -0.5498 -0.5328 -0.5328 -0.5318 -0.5318 -0.5255 -0.5255 -0.4954 -0.4954 -0.4712 -0.4712 -0.4653 -0.4653 -0.4547 -0.4547 -0.4286 -0.4286 -0.4205 -0.4205 -0.4129 -0.4129 -0.4053 -0.4053 -0.1268 -0.1268 -0.0665 -0.0665 -0.0583 -0.0583 -0.0516 -0.0516 -0.0229 -0.0229 -0.0139 -0.0139 0.0171 0.0171 0.0251 0.0251 0.0344 0.0344 0.0786 0.0786 0.0885 0.0885 0.0957 0.0957 0.0964 0.0964 0.0977 0.0977 0.1017 0.1017 0.1329 0.1329 0.1384 0.1384 0.1421 0.1421 6.0839 6.0839 6.5371 6.5371 6.5462 6.5462 8.3732 8.3732 8.3796 8.3796 8.8066 8.8066 9.2485 9.2485 9.2594 9.2594 9.2670 9.2670 11.0060 11.0060 11.0175 11.0175 11.2603 11.2603 11.2673 11.2673 11.5171 11.5171 11.8375 11.8375 11.9707 11.9707 11.9850 11.9850 12.0225 12.0225 12.0308 12.0308 12.1166 12.1166 12.1220 12.1220 12.3457 12.3457 12.3534 12.3534 12.3680 12.3680 12.4136 12.4136 12.6104 12.6104 12.6129 12.6129 12.6434 12.6434 12.6709 12.6709 12.6854 12.6854 12.7821 12.7821 12.9509 12.9509 12.9670 12.9670 13.0017 13.0017 13.0176 13.0176 13.0748 13.0748 13.2688 13.2688 13.2861 13.2861 13.4341 13.4341 13.4458 13.4458 13.5105 13.5105 13.5399 13.5399 13.5415 13.5415 13.6547 13.6547 13.6643 13.6643 13.8411 13.8411 13.9024 13.9024 13.9145 13.9145 13.9199 13.9199 14.0015 14.0015 14.0247 14.0247 14.0253 14.0253 14.0941 14.0941 14.1440 14.1440 14.1637 14.1637 14.2279 14.2279 14.2561 14.2561 14.2589 14.2589 14.7362 14.7362 14.7535 14.7535 15.1828 15.1828 15.2109 15.2109 15.4258 15.4258 15.9043 15.9043 16.0237 16.0237 16.3206 16.3206 16.3381 16.3381 16.4393 16.4393 16.4865 16.4865 17.8304 17.8304 17.8558 17.8558 17.8738 17.8738 18.3518 18.3518 18.4550 18.4550 18.4912 18.4912 18.5116 18.5116 18.5618 18.5618 18.8026 18.8026 19.2709 19.2709 19.2839 19.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.3518 ev ! total energy = -3806.27302183 Ry Harris-Foulkes estimate = -3806.27302184 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2221.11155527 Ry hartree contribution = 1300.40198006 Ry xc contribution = -576.37751596 Ry ewald contribution = -2309.18487577 Ry smearing contrib. (-TS) = -0.00105490 Ry convergence has been achieved in 14 iterations Writing output data file YGa2Co3.save init_run : 11.63s CPU 11.85s WALL ( 1 calls) electrons : 477.23s CPU 480.18s WALL ( 1 calls) Called by init_run: wfcinit : 11.10s CPU 11.24s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 417.40s CPU 419.89s WALL ( 14 calls) sum_band : 56.52s CPU 56.94s WALL ( 14 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.15s CPU 0.15s WALL ( 15 calls) newd : 3.18s CPU 3.23s WALL ( 15 calls) mix_rho : 0.12s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.63s WALL ( 348 calls) cegterg : 401.70s CPU 404.09s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.36s WALL ( 168 calls) addusdens : 0.99s CPU 1.00s WALL ( 14 calls) Called by *egterg: h_psi : 245.70s CPU 247.88s WALL ( 630 calls) s_psi : 22.48s CPU 22.52s WALL ( 630 calls) g_psi : 0.36s CPU 0.34s WALL ( 450 calls) cdiaghg : 90.95s CPU 91.16s WALL ( 618 calls) cegterg:over : 19.76s CPU 19.76s WALL ( 450 calls) cegterg:upda : 13.26s CPU 13.31s WALL ( 450 calls) cegterg:last : 7.04s CPU 7.07s WALL ( 168 calls) cdiaghg:chol : 4.54s CPU 4.49s WALL ( 618 calls) cdiaghg:inve : 3.86s CPU 3.89s WALL ( 618 calls) cdiaghg:para : 7.32s CPU 7.37s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 195.48s CPU 197.64s WALL ( 630 calls) h_psi:vnl : 49.22s CPU 49.26s WALL ( 630 calls) add_vuspsi : 25.40s CPU 25.42s WALL ( 630 calls) General routines calbec : 33.76s CPU 33.79s WALL ( 798 calls) fft : 0.30s CPU 0.32s WALL ( 281 calls) fftw : 228.56s CPU 231.28s WALL ( 607632 calls) Parallel routines fft_scatter : 130.44s CPU 132.12s WALL ( 607913 calls) PWSCF : 8m27.78s CPU 8m34.40s WALL This run was terminated on: 10:55:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=