Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 3 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 Be.rel-pbe-s-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 290 108 30 11415 2584 394 Max 292 109 31 11418 2594 397 Sum 10445 3893 1109 410983 93239 14239 bravais-lattice index = 14 lattice parameter (alat) = 12.2832 a.u. unit-cell volume = 946.5887 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.283219 celldm(2)= 1.000000 celldm(3)= 0.510769 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.510769 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.957831 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Be 4.00 9.01220 Be( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2447289), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4894578), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7341867), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9789157), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2447289), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4894578), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7341867), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9789157), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2447289), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4894578), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7341867), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9789157), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2447289), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4894578), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7341867), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9789157), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2447289), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4894578), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7341867), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9789157), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2447289), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4894578), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7341867), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9789157), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 410983 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 93239 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 664, 112) NL pseudopotentials 1.32 Mb ( 332, 260) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.09 Mb ( 11418) G-vector shells 0.04 Mb ( 5030) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.54 Mb ( 664, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.89 Mb ( 260, 2, 112) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 93.99442, renormalised to 94.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 86.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.85E-04, avg # of iterations = 1.1 total cpu time spent up to now is 31.2 secs total energy = -961.13436643 Ry Harris-Foulkes estimate = -961.85251229 Ry estimated scf accuracy < 0.96283604 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.1 total cpu time spent up to now is 49.4 secs total energy = -961.11028042 Ry Harris-Foulkes estimate = -961.90900063 Ry estimated scf accuracy < 1.80608178 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.8 total cpu time spent up to now is 65.4 secs total energy = -961.44526123 Ry Harris-Foulkes estimate = -961.67447831 Ry estimated scf accuracy < 0.74036098 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-04, avg # of iterations = 2.9 total cpu time spent up to now is 78.8 secs total energy = -961.54606723 Ry Harris-Foulkes estimate = -961.54827240 Ry estimated scf accuracy < 0.00527106 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-06, avg # of iterations = 7.8 total cpu time spent up to now is 103.2 secs total energy = -961.54910309 Ry Harris-Foulkes estimate = -961.54925070 Ry estimated scf accuracy < 0.00038908 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 2.5 total cpu time spent up to now is 116.6 secs total energy = -961.54917087 Ry Harris-Foulkes estimate = -961.54917644 Ry estimated scf accuracy < 0.00001333 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 3.9 total cpu time spent up to now is 132.6 secs total energy = -961.54917551 Ry Harris-Foulkes estimate = -961.54917592 Ry estimated scf accuracy < 0.00000120 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 2.9 total cpu time spent up to now is 146.6 secs total energy = -961.54917574 Ry Harris-Foulkes estimate = -961.54917574 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-11, avg # of iterations = 4.0 total cpu time spent up to now is 164.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11645 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.2120 -51.2120 -51.1756 -51.1756 -51.1756 -51.1756 -51.1740 -51.1740 -51.0887 -51.0887 -51.0612 -51.0612 -24.1622 -24.1622 -24.0776 -24.0776 -24.0655 -24.0655 -24.0649 -24.0649 -23.9877 -23.9877 -23.8483 -23.8483 -15.6988 -15.6988 -15.6974 -15.6974 -15.4697 -15.4697 -15.4397 -15.4397 -15.4297 -15.4297 -15.4190 -15.4190 -15.3052 -15.3052 -15.2742 -15.2742 -15.2003 -15.2003 -15.1881 -15.1881 -14.9300 -14.9300 -14.9141 -14.9141 7.4512 7.4512 10.4467 10.4467 10.8839 10.8839 11.0986 11.0986 11.8862 11.8862 12.0700 12.0700 12.2630 12.2630 13.3663 13.3663 13.5997 13.5997 14.0847 14.0847 14.1795 14.1795 14.8354 14.8354 14.8501 14.8501 14.8942 14.8942 15.0686 15.0686 15.2330 15.2330 15.3022 15.3022 15.3723 15.3723 16.5968 16.5968 17.0114 17.0114 17.1433 17.1433 17.4119 17.4119 17.4506 17.4506 17.8866 17.8866 18.4857 18.4857 18.5646 18.5646 18.7636 18.7636 18.9943 18.9943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2447 ( 11658 PWs) bands (ev): -82.2673 -82.2673 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.2077 -51.2077 -51.1745 -51.1745 -51.1745 -51.1745 -51.1729 -51.1729 -51.0876 -51.0876 -51.0635 -51.0635 -24.1548 -24.1548 -24.0812 -24.0812 -24.0701 -24.0701 -24.0700 -24.0700 -23.9929 -23.9929 -23.8644 -23.8644 -15.6958 -15.6958 -15.6745 -15.6745 -15.5317 -15.5317 -15.4981 -15.4981 -15.4235 -15.4235 -15.3993 -15.3993 -15.3305 -15.3305 -15.2909 -15.2909 -15.1655 -15.1655 -15.1543 -15.1543 -14.9613 -14.9613 -14.9610 -14.9610 7.7362 7.7362 10.6371 10.6371 11.1134 11.1134 11.3102 11.3102 12.0812 12.0812 12.2583 12.2583 12.2771 12.2771 13.5255 13.5255 13.5426 13.5426 14.1517 14.1517 14.1918 14.1918 14.5968 14.5968 14.6141 14.6141 14.8712 14.8712 14.8843 14.8843 15.0126 15.0126 15.0942 15.0942 15.1671 15.1671 15.9547 15.9547 16.0921 16.0921 17.3887 17.3887 17.6549 17.6549 17.7384 17.7384 18.0231 18.0231 18.1001 18.1001 18.7564 18.7564 18.9367 18.9367 19.2590 19.2591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4895 ( 11634 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1965 -51.1965 -51.1720 -51.1720 -51.1720 -51.1720 -51.1704 -51.1704 -51.0851 -51.0851 -51.0699 -51.0699 -24.1320 -24.1320 -24.0900 -24.0900 -24.0825 -24.0825 -24.0808 -24.0808 -24.0055 -24.0055 -23.9085 -23.9085 -15.6942 -15.6942 -15.6431 -15.6431 -15.6111 -15.6111 -15.5594 -15.5594 -15.4116 -15.4116 -15.4053 -15.4053 -15.3838 -15.3838 -15.3215 -15.3215 -15.1590 -15.1590 -15.0912 -15.0912 -15.0509 -15.0509 -15.0404 -15.0404 8.5333 8.5333 10.8700 10.8700 11.6433 11.6433 11.7723 11.7723 12.1158 12.1158 12.6316 12.6316 12.8239 12.8239 13.2662 13.2662 13.7517 13.7517 13.8105 13.8105 13.9430 13.9430 14.5986 14.5986 14.6380 14.6380 14.6889 14.6889 14.7586 14.7586 14.9623 14.9623 14.9879 14.9879 15.0143 15.0143 15.0938 15.0938 15.5359 15.5359 16.7004 16.7004 17.0311 17.0311 17.3992 17.3992 17.7663 17.7663 18.7636 18.7636 19.2657 19.2657 19.3597 19.3597 19.4197 19.4197 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 0.5644 0.5644 0.0000 0.0000 0.0000 0.0000 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 0.7342 ( 11670 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1838 -51.1838 -51.1694 -51.1694 -51.1694 -51.1694 -51.1679 -51.1679 -51.0825 -51.0825 -51.0777 -51.0777 -24.0988 -24.0988 -24.0950 -24.0950 -24.0936 -24.0936 -24.0918 -24.0918 -24.0182 -24.0182 -23.9683 -23.9683 -15.7331 -15.7331 -15.7193 -15.7193 -15.5417 -15.5417 -15.5298 -15.5298 -15.4394 -15.4394 -15.4140 -15.4140 -15.3990 -15.3990 -15.3416 -15.3416 -15.2875 -15.2875 -15.1631 -15.1631 -15.0488 -15.0488 -15.0329 -15.0329 9.6855 9.6855 10.7993 10.7993 11.8470 11.8470 12.0951 12.0951 12.1134 12.1134 12.3553 12.3553 13.2042 13.2042 13.3186 13.3186 13.3404 13.3404 13.5233 13.5233 14.0488 14.0488 14.3999 14.3999 14.5832 14.5832 14.6703 14.6703 14.7326 14.7326 15.1591 15.1591 15.1614 15.1614 15.4682 15.4682 15.9526 15.9526 16.1240 16.1240 16.1997 16.1997 16.5394 16.5394 16.7604 16.7604 17.1144 17.1144 17.5180 17.5180 18.4620 18.4620 19.8625 19.8625 20.0933 20.0933 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9789 ( 11642 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1779 -51.1779 -51.1684 -51.1684 -51.1684 -51.1684 -51.1668 -51.1668 -51.0816 -51.0816 -51.0815 -51.0815 -24.1025 -24.1025 -24.1002 -24.1002 -24.0964 -24.0964 -24.0553 -24.0553 -24.0236 -24.0236 -24.0154 -24.0154 -15.7669 -15.7669 -15.7374 -15.7374 -15.4882 -15.4882 -15.4688 -15.4688 -15.4595 -15.4595 -15.4204 -15.4204 -15.4070 -15.4070 -15.3941 -15.3941 -15.3250 -15.3250 -15.2407 -15.2407 -15.0385 -15.0385 -15.0174 -15.0174 10.7267 10.7267 10.7524 10.7524 11.3649 11.3649 11.7084 11.7084 12.2037 12.2037 12.2537 12.2537 12.9978 12.9978 13.1751 13.1751 13.2979 13.2979 13.8953 13.8953 14.0461 14.0461 14.5210 14.5210 14.5497 14.5497 14.5651 14.5651 14.8260 14.8260 15.4456 15.4456 15.8428 15.8428 16.0483 16.0483 16.0599 16.0599 16.1637 16.1637 16.4164 16.4164 16.4681 16.4681 16.5652 16.5652 16.7599 16.7599 16.9213 16.9213 17.6711 17.6711 20.3182 20.3182 20.3902 20.3903 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 11621 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.2076 -51.2076 -51.1824 -51.1824 -51.1753 -51.1753 -51.1740 -51.1740 -51.0834 -51.0834 -51.0643 -51.0643 -24.1539 -24.1539 -24.0938 -24.0938 -24.0746 -24.0746 -24.0669 -24.0669 -23.9540 -23.9540 -23.8628 -23.8628 -15.6773 -15.6773 -15.6729 -15.6729 -15.5318 -15.5318 -15.5037 -15.5037 -15.4300 -15.4300 -15.3577 -15.3577 -15.3403 -15.3403 -15.2799 -15.2799 -15.1576 -15.1576 -15.1114 -15.1114 -14.9651 -14.9651 -14.9395 -14.9395 7.7425 7.7425 9.6978 9.6978 10.9146 10.9146 10.9964 10.9964 12.0861 12.0861 12.1162 12.1162 12.5183 12.5183 12.9137 12.9137 13.7018 13.7018 14.1566 14.1566 14.4425 14.4425 14.7122 14.7122 14.8822 14.8822 14.9449 14.9449 15.0134 15.0134 15.3935 15.3935 15.4054 15.4054 16.2157 16.2157 16.5170 16.5170 16.6124 16.6124 16.8968 16.8968 17.4933 17.4933 17.6831 17.6831 17.7737 17.7737 18.0942 18.0942 18.4287 18.4287 18.5871 18.5871 18.9325 18.9325 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2447 ( 11640 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.2036 -51.2036 -51.1807 -51.1807 -51.1742 -51.1742 -51.1729 -51.1729 -51.0831 -51.0831 -51.0663 -51.0663 -24.1476 -24.1476 -24.0950 -24.0950 -24.0781 -24.0781 -24.0715 -24.0715 -23.9629 -23.9629 -23.8781 -23.8781 -15.6887 -15.6887 -15.6532 -15.6532 -15.5625 -15.5625 -15.5129 -15.5129 -15.4271 -15.4271 -15.3738 -15.3738 -15.3486 -15.3486 -15.2920 -15.2920 -15.1756 -15.1756 -15.0860 -15.0860 -15.0121 -15.0121 -14.9548 -14.9548 8.0179 8.0179 9.9130 9.9130 11.1461 11.1461 11.2360 11.2360 12.1141 12.1141 12.2879 12.2879 12.7535 12.7535 13.0207 13.0207 13.6717 13.6717 14.1869 14.1869 14.4003 14.4003 14.4523 14.4523 14.7221 14.7221 14.8094 14.8094 14.8971 14.8971 15.1536 15.1536 15.2373 15.2373 15.6096 15.6096 15.9165 15.9165 16.1835 16.1835 17.1991 17.1991 17.3503 17.3503 17.7253 17.7253 18.0187 18.0187 18.2464 18.2464 18.3925 18.3925 18.7420 18.7420 18.8116 18.8116 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4895 ( 11653 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1934 -51.1934 -51.1764 -51.1764 -51.1717 -51.1717 -51.1703 -51.1703 -51.0824 -51.0824 -51.0717 -51.0717 -24.1279 -24.1279 -24.0977 -24.0977 -24.0861 -24.0861 -24.0825 -24.0825 -23.9853 -23.9853 -23.9196 -23.9196 -15.7038 -15.7038 -15.6479 -15.6479 -15.5895 -15.5895 -15.5462 -15.5462 -15.4292 -15.4292 -15.3960 -15.3960 -15.3775 -15.3775 -15.3160 -15.3160 -15.1972 -15.1972 -15.1154 -15.1154 -15.0443 -15.0443 -15.0095 -15.0095 8.7839 8.7839 10.4281 10.4281 11.3992 11.3992 11.8093 11.8093 12.4009 12.4009 12.5318 12.5318 13.0022 13.0022 13.1729 13.1729 13.6662 13.6662 13.8415 13.8415 14.3513 14.3513 14.4189 14.4189 14.4774 14.4774 14.5173 14.5173 14.8527 14.8527 14.9841 14.9841 15.0796 15.0796 15.2353 15.2353 15.2914 15.2914 15.3711 15.3711 16.4144 16.4144 16.9529 16.9529 17.4712 17.4712 17.6752 17.6752 18.7680 18.7680 19.0524 19.0524 19.1452 19.1452 19.1995 19.1995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7342 ( 11676 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1819 -51.1819 -51.1721 -51.1721 -51.1690 -51.1690 -51.1676 -51.1676 -51.0817 -51.0817 -51.0783 -51.0783 -24.1016 -24.1016 -24.0985 -24.0985 -24.0907 -24.0907 -24.0892 -24.0892 -24.0105 -24.0105 -23.9752 -23.9752 -15.7306 -15.7306 -15.6790 -15.6790 -15.5972 -15.5972 -15.5287 -15.5287 -15.4518 -15.4518 -15.4250 -15.4250 -15.3872 -15.3872 -15.3315 -15.3315 -15.2764 -15.2764 -15.1253 -15.1253 -15.0894 -15.0894 -15.0290 -15.0290 9.8821 9.8821 10.8448 10.8448 11.4351 11.4351 12.2013 12.2013 12.3444 12.3444 12.4015 12.4015 12.5583 12.5583 13.3753 13.3753 13.6082 13.6082 13.8508 13.8508 14.1909 14.1909 14.2519 14.2519 14.5915 14.5915 14.6933 14.6933 14.7806 14.7806 14.9942 14.9942 15.1507 15.1507 15.2160 15.2160 15.5446 15.5446 15.7716 15.7716 15.8344 15.8344 16.2427 16.2427 17.3082 17.3082 17.6393 17.6393 18.3073 18.3073 18.8366 18.8366 19.8723 19.8723 20.0686 20.0686 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 0.4058 0.4058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.9789 ( 11676 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1767 -51.1767 -51.1704 -51.1704 -51.1679 -51.1679 -51.1665 -51.1665 -51.0816 -51.0816 -51.0815 -51.0815 -24.1043 -24.1043 -24.0998 -24.0998 -24.0894 -24.0894 -24.0608 -24.0608 -24.0224 -24.0224 -24.0166 -24.0166 -15.7394 -15.7394 -15.7107 -15.7107 -15.5541 -15.5541 -15.5320 -15.5320 -15.4679 -15.4679 -15.4616 -15.4616 -15.3849 -15.3849 -15.3620 -15.3620 -15.2411 -15.2411 -15.2036 -15.2036 -15.0607 -15.0607 -15.0469 -15.0469 10.8943 10.8943 10.9298 10.9298 11.3857 11.3857 11.6417 11.6417 12.0224 12.0224 12.2952 12.2952 12.5370 12.5370 13.3947 13.3947 13.7650 13.7650 13.9339 13.9339 14.0294 14.0294 14.2477 14.2477 14.5351 14.5351 14.6822 14.6822 15.0135 15.0135 15.2132 15.2132 15.3365 15.3365 15.4500 15.4500 15.5220 15.5220 15.5915 15.5915 15.9490 15.9490 16.3153 16.3153 17.5253 17.5253 17.6480 17.6480 17.9068 17.9068 18.5556 18.5556 20.3155 20.3155 20.3795 20.3795 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 0.9986 0.9986 0.7825 0.7825 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 11600 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.1960 -51.1960 -51.1960 -51.1960 -51.1746 -51.1746 -51.1746 -51.1746 -51.0729 -51.0729 -51.0729 -51.0729 -24.1298 -24.1298 -24.1298 -24.1298 -24.0710 -24.0710 -24.0710 -24.0710 -23.9022 -23.9022 -23.9022 -23.9022 -15.6192 -15.6192 -15.6192 -15.6192 -15.6000 -15.6000 -15.6000 -15.6000 -15.3932 -15.3932 -15.3932 -15.3932 -15.3060 -15.3060 -15.3060 -15.3060 -15.0559 -15.0559 -15.0559 -15.0559 -15.0100 -15.0100 -15.0100 -15.0100 8.5582 8.5582 8.5582 8.5582 10.9758 10.9758 10.9758 10.9758 12.0830 12.0830 12.0830 12.0830 12.6956 12.6956 12.6956 12.6956 13.9969 13.9969 13.9969 13.9969 14.5415 14.5415 14.5415 14.5415 15.0268 15.0268 15.0268 15.0268 15.3637 15.3637 15.3637 15.3637 15.8939 15.8939 15.8939 15.8939 16.6633 16.6633 16.6633 16.6633 17.0288 17.0288 17.0288 17.0288 17.7638 17.7638 17.7638 17.7638 18.1972 18.1972 18.1972 18.1972 18.7564 18.7564 18.7564 18.7564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2447 ( 11648 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.1930 -51.1930 -51.1930 -51.1930 -51.1735 -51.1735 -51.1735 -51.1735 -51.0739 -51.0739 -51.0739 -51.0739 -24.1267 -24.1267 -24.1263 -24.1263 -24.0753 -24.0753 -24.0749 -24.0749 -23.9153 -23.9153 -23.9147 -23.9147 -15.6663 -15.6663 -15.6447 -15.6447 -15.5705 -15.5705 -15.5556 -15.5556 -15.4023 -15.4023 -15.3989 -15.3989 -15.3203 -15.3203 -15.3180 -15.3180 -15.1200 -15.1200 -15.0998 -15.0998 -15.0053 -15.0053 -14.9868 -14.9868 8.8055 8.8055 8.8080 8.8080 11.2588 11.2588 11.2610 11.2610 12.0551 12.0551 12.0780 12.0780 12.9944 12.9944 12.9964 12.9964 13.8728 13.8728 13.9280 13.9280 14.4081 14.4081 14.4204 14.4204 14.8691 14.8691 14.9068 14.9068 15.2173 15.2173 15.2284 15.2284 15.5036 15.5036 15.5115 15.5115 16.0833 16.0833 16.0890 16.0890 16.8845 16.8845 17.1170 17.1170 17.9505 17.9505 18.1974 18.1974 18.2194 18.2194 18.2438 18.2438 18.4642 18.4642 18.4890 18.4890 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 0.9328 0.9328 0.8856 0.8856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4895 ( 11664 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1853 -51.1853 -51.1853 -51.1853 -51.1709 -51.1709 -51.1709 -51.1709 -51.0766 -51.0766 -51.0766 -51.0766 -24.1160 -24.1160 -24.1156 -24.1156 -24.0849 -24.0849 -24.0845 -24.0845 -23.9496 -23.9496 -23.9486 -23.9486 -15.7024 -15.7024 -15.6677 -15.6677 -15.5483 -15.5483 -15.5475 -15.5475 -15.4354 -15.4354 -15.4006 -15.4006 -15.3474 -15.3474 -15.3365 -15.3365 -15.2159 -15.2159 -15.1501 -15.1501 -15.0185 -15.0185 -15.0031 -15.0031 9.4804 9.4804 9.4819 9.4819 11.7560 11.7560 11.8340 11.8340 12.0730 12.0730 12.1816 12.1816 13.3855 13.3855 13.4791 13.4791 13.7254 13.7254 13.7330 13.7330 14.1772 14.1772 14.1975 14.1975 14.6818 14.6818 14.7720 14.7720 14.8183 14.8183 14.8185 14.8185 15.1845 15.1845 15.1899 15.1899 15.4745 15.4745 15.4749 15.4749 16.1971 16.1971 16.3594 16.3594 17.8908 17.8908 17.9731 17.9731 18.5406 18.5406 18.6528 18.6528 19.1982 19.1982 19.2077 19.2077 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 0.9916 0.9916 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7342 ( 11672 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1772 -51.1772 -51.1772 -51.1772 -51.1682 -51.1682 -51.1682 -51.1682 -51.0799 -51.0799 -51.0799 -51.0799 -24.1022 -24.1022 -24.1018 -24.1018 -24.0886 -24.0886 -24.0882 -24.0882 -23.9928 -23.9928 -23.9921 -23.9921 -15.7016 -15.7016 -15.6735 -15.6735 -15.5883 -15.5883 -15.5834 -15.5834 -15.4613 -15.4613 -15.4325 -15.4325 -15.3636 -15.3636 -15.3626 -15.3626 -15.2069 -15.2069 -15.1596 -15.1596 -15.0629 -15.0629 -15.0560 -15.0560 10.4028 10.4028 10.4044 10.4044 11.6336 11.6336 11.6665 11.6665 12.3611 12.3611 12.4029 12.4029 12.8956 12.8956 13.1238 13.1238 13.9873 13.9873 13.9993 13.9993 14.1337 14.1337 14.1734 14.1734 14.4815 14.4815 14.6791 14.6791 14.8511 14.8511 14.9041 14.9041 15.2714 15.2714 15.2829 15.2829 15.3685 15.3685 15.4767 15.4767 15.5118 15.5118 15.5261 15.5261 18.2687 18.2687 18.2717 18.2717 18.8302 18.8302 18.8588 18.8588 19.6209 19.6209 19.6434 19.6434 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 0.9902 0.9902 0.8840 0.8840 0.7262 0.7262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.9789 ( 11684 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1738 -51.1738 -51.1738 -51.1738 -51.1670 -51.1670 -51.1670 -51.1670 -51.0815 -51.0815 -51.0815 -51.0815 -24.1027 -24.1027 -24.1027 -24.1027 -24.0745 -24.0745 -24.0745 -24.0745 -24.0195 -24.0195 -24.0195 -24.0195 -15.6679 -15.6679 -15.6679 -15.6679 -15.6283 -15.6283 -15.6283 -15.6283 -15.4683 -15.4683 -15.4683 -15.4683 -15.3664 -15.3664 -15.3664 -15.3664 -15.1329 -15.1329 -15.1329 -15.1329 -15.1189 -15.1189 -15.1189 -15.1189 11.2877 11.2877 11.2877 11.2877 11.4376 11.4376 11.4376 11.4376 11.6832 11.6832 11.6832 11.6832 13.1955 13.1955 13.1955 13.1955 13.9504 13.9504 13.9504 13.9504 14.3334 14.3334 14.3334 14.3334 14.5924 14.5924 14.5924 14.5924 14.8217 14.8217 14.8217 14.8217 14.9106 14.9106 14.9106 14.9106 15.5101 15.5101 15.5101 15.5101 15.8363 15.8363 15.8363 15.8363 18.6888 18.6888 18.6888 18.6888 18.7786 18.7786 18.7786 18.7786 19.7149 19.7149 19.7149 19.7149 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 0.8960 0.8960 0.8960 0.8960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 11619 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.2039 -51.2039 -51.1843 -51.1843 -51.1780 -51.1780 -51.1745 -51.1745 -51.0798 -51.0798 -51.0665 -51.0665 -24.1505 -24.1505 -24.1134 -24.1134 -24.0715 -24.0715 -24.0556 -24.0556 -23.9400 -23.9400 -23.8750 -23.8750 -15.6992 -15.6992 -15.6161 -15.6161 -15.6047 -15.6047 -15.4560 -15.4560 -15.4074 -15.4074 -15.3820 -15.3820 -15.3236 -15.3236 -15.2843 -15.2843 -15.2077 -15.2077 -15.0357 -15.0357 -15.0284 -15.0284 -14.9233 -14.9233 8.0202 8.0202 9.7831 9.7831 10.0178 10.0178 10.9779 10.9779 12.0229 12.0229 12.3154 12.3154 12.4476 12.4476 13.1221 13.1221 13.6806 13.6806 14.4310 14.4310 14.5794 14.5794 14.9636 14.9636 14.9962 14.9962 15.1071 15.1071 15.1274 15.1274 15.2283 15.2283 15.4646 15.4646 16.0146 16.0146 16.2467 16.2467 16.8136 16.8136 17.1204 17.1204 17.1932 17.1932 17.4631 17.4631 17.8948 17.8948 18.2490 18.2490 18.4269 18.4269 18.5874 18.5874 18.7335 18.7335 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2447 ( 11656 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.2001 -51.2001 -51.1821 -51.1821 -51.1769 -51.1769 -51.1734 -51.1734 -51.0800 -51.0800 -51.0683 -51.0683 -24.1449 -24.1449 -24.1127 -24.1127 -24.0755 -24.0755 -24.0604 -24.0604 -23.9501 -23.9501 -23.8896 -23.8896 -15.6948 -15.6948 -15.6463 -15.6463 -15.5742 -15.5742 -15.4896 -15.4896 -15.4084 -15.4084 -15.3882 -15.3882 -15.3502 -15.3502 -15.2975 -15.2975 -15.1899 -15.1899 -15.0775 -15.0775 -15.0215 -15.0215 -14.9503 -14.9503 8.2881 8.2881 9.9937 9.9937 10.2539 10.2539 11.2566 11.2566 12.0286 12.0286 12.5006 12.5006 12.6695 12.6695 13.3491 13.3491 13.6439 13.6439 14.3352 14.3352 14.5010 14.5010 14.7066 14.7066 14.7914 14.7914 14.8647 14.8647 14.9526 14.9526 14.9937 14.9937 15.1845 15.1845 15.6126 15.6126 15.8528 15.8528 16.4231 16.4231 16.9925 16.9925 17.1199 17.1199 17.6087 17.6087 17.8123 17.8123 18.1730 18.1730 18.5395 18.5395 18.7929 18.7929 18.9726 18.9726 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4895 ( 11667 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1906 -51.1906 -51.1766 -51.1766 -51.1744 -51.1744 -51.1708 -51.1708 -51.0805 -51.0805 -51.0730 -51.0730 -24.1280 -24.1280 -24.1094 -24.1094 -24.0848 -24.0848 -24.0721 -24.0721 -23.9760 -23.9760 -23.9289 -23.9289 -15.7018 -15.7018 -15.6555 -15.6555 -15.5723 -15.5723 -15.5382 -15.5382 -15.4255 -15.4255 -15.4089 -15.4089 -15.3813 -15.3813 -15.3248 -15.3248 -15.1946 -15.1946 -15.1215 -15.1215 -15.0415 -15.0415 -15.0076 -15.0076 9.0269 9.0269 10.4907 10.4907 10.8234 10.8234 11.8597 11.8597 12.0091 12.0091 12.8734 12.8734 13.0428 13.0428 13.4560 13.4560 13.5343 13.5343 14.1356 14.1356 14.2251 14.2251 14.3644 14.3644 14.5053 14.5053 14.5776 14.5776 14.7276 14.7276 14.8836 14.8836 15.0936 15.0936 15.2115 15.2115 15.2794 15.2794 15.5735 15.5735 16.2682 16.2682 16.3598 16.3598 17.7747 17.7747 17.9665 17.9665 18.6431 18.6431 19.1962 19.1962 19.3069 19.3069 19.5868 19.5868 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 0.0755 0.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7342 ( 11675 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1802 -51.1802 -51.1718 -51.1718 -51.1708 -51.1708 -51.1680 -51.1680 -51.0811 -51.0811 -51.0787 -51.0787 -24.1051 -24.1051 -24.1019 -24.1019 -24.0882 -24.0882 -24.0833 -24.0833 -24.0063 -24.0063 -23.9809 -23.9809 -15.7172 -15.7172 -15.6577 -15.6577 -15.6138 -15.6138 -15.5402 -15.5402 -15.4568 -15.4568 -15.4372 -15.4372 -15.3941 -15.3941 -15.3517 -15.3517 -15.2297 -15.2297 -15.1123 -15.1123 -15.0994 -15.0994 -15.0421 -15.0421 10.0686 10.0686 10.9219 10.9219 11.3560 11.3560 11.8754 11.8754 12.1697 12.1697 12.4706 12.4706 12.9692 12.9692 13.1971 13.1971 13.6693 13.6693 14.0937 14.0937 14.2420 14.2420 14.2940 14.2940 14.4187 14.4187 14.6452 14.6452 14.8136 14.8136 14.9164 14.9164 15.0172 15.0172 15.0793 15.0793 15.3689 15.3689 15.4574 15.4574 15.7321 15.7321 15.8805 15.8805 17.8268 17.8268 18.1620 18.1620 18.7929 18.7929 18.9865 18.9865 19.8692 19.8692 20.0201 20.0201 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.9789 ( 11656 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1757 -51.1757 -51.1707 -51.1707 -51.1684 -51.1684 -51.1666 -51.1666 -51.0816 -51.0816 -51.0815 -51.0815 -24.1035 -24.1035 -24.0964 -24.0964 -24.0887 -24.0887 -24.0658 -24.0658 -24.0215 -24.0215 -24.0175 -24.0175 -15.7172 -15.7172 -15.6880 -15.6880 -15.5883 -15.5883 -15.5542 -15.5542 -15.4749 -15.4749 -15.4668 -15.4668 -15.3959 -15.3959 -15.3612 -15.3612 -15.2038 -15.2038 -15.1722 -15.1722 -15.0762 -15.0762 -15.0668 -15.0668 11.0288 11.0288 11.0808 11.0808 11.4315 11.4315 11.5504 11.5504 11.9056 11.9056 12.1618 12.1618 12.7794 12.7794 13.2927 13.2927 13.8737 13.8737 14.0862 14.0862 14.1673 14.1673 14.3030 14.3030 14.4726 14.4726 14.6192 14.6192 14.8723 14.8723 14.9540 14.9540 15.0211 15.0211 15.1822 15.1822 15.2925 15.2925 15.4985 15.4985 15.7731 15.7731 15.9590 15.9590 18.0951 18.0951 18.1676 18.1676 18.4753 18.4753 18.9433 18.9433 20.1812 20.1813 20.3815 20.3815 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 0.9530 0.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 11616 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.1942 -51.1942 -51.1942 -51.1942 -51.1768 -51.1768 -51.1768 -51.1768 -51.0725 -51.0725 -51.0725 -51.0725 -24.1374 -24.1374 -24.1374 -24.1374 -24.0593 -24.0593 -24.0593 -24.0593 -23.9063 -23.9063 -23.9063 -23.9063 -15.6767 -15.6767 -15.6767 -15.6767 -15.5172 -15.5172 -15.5172 -15.5172 -15.3862 -15.3862 -15.3862 -15.3862 -15.3068 -15.3068 -15.3068 -15.3068 -15.1447 -15.1447 -15.1447 -15.1447 -14.9531 -14.9531 -14.9531 -14.9531 8.7970 8.7970 8.7970 8.7970 10.3779 10.3779 10.3779 10.3779 12.0864 12.0864 12.0864 12.0864 12.8875 12.8875 12.8875 12.8875 14.1489 14.1489 14.1489 14.1489 14.9514 14.9514 14.9514 14.9514 15.2050 15.2050 15.2050 15.2050 15.3289 15.3289 15.3289 15.3289 15.6475 15.6475 15.6475 15.6475 16.4422 16.4422 16.4422 16.4422 16.9438 16.9438 16.9438 16.9438 17.8699 17.8699 17.8699 17.8699 18.1284 18.1284 18.1284 18.1284 18.7303 18.7303 18.7303 18.7303 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 0.0004 0.0004 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 k = 0.2500-0.5000 0.2447 ( 11624 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.1912 -51.1912 -51.1912 -51.1912 -51.1757 -51.1757 -51.1757 -51.1757 -51.0736 -51.0736 -51.0736 -51.0736 -24.1341 -24.1341 -24.1338 -24.1338 -24.0639 -24.0639 -24.0637 -24.0637 -23.9191 -23.9191 -23.9186 -23.9186 -15.6850 -15.6850 -15.6719 -15.6719 -15.5297 -15.5297 -15.5128 -15.5128 -15.4003 -15.4003 -15.3889 -15.3889 -15.3355 -15.3355 -15.3204 -15.3204 -15.1610 -15.1610 -15.1368 -15.1368 -14.9787 -14.9787 -14.9683 -14.9683 9.0420 9.0420 9.0446 9.0446 10.6216 10.6216 10.6233 10.6233 12.1849 12.1849 12.2032 12.2032 13.1276 13.1276 13.1326 13.1326 14.1026 14.1026 14.1445 14.1445 14.5931 14.5931 14.6259 14.6259 14.8884 14.8884 14.9494 14.9494 15.1928 15.1928 15.1977 15.1977 15.3782 15.3782 15.4103 15.4103 15.9715 15.9715 16.0074 16.0074 16.7285 16.7285 16.8592 16.8592 17.7309 17.7309 17.8844 17.8844 18.3517 18.3517 18.4000 18.4000 19.0803 19.0803 19.1852 19.1852 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4895 ( 11654 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1836 -51.1836 -51.1836 -51.1836 -51.1729 -51.1729 -51.1729 -51.1729 -51.0764 -51.0764 -51.0764 -51.0764 -24.1231 -24.1231 -24.1229 -24.1229 -24.0745 -24.0745 -24.0742 -24.0742 -23.9526 -23.9526 -23.9518 -23.9518 -15.6936 -15.6936 -15.6699 -15.6699 -15.5449 -15.5449 -15.5391 -15.5391 -15.4272 -15.4272 -15.4125 -15.4125 -15.3660 -15.3660 -15.3611 -15.3611 -15.1794 -15.1794 -15.1402 -15.1402 -15.0258 -15.0258 -15.0147 -15.0147 9.6987 9.6987 9.7006 9.7006 11.1725 11.1725 11.1823 11.1823 12.3715 12.3715 12.4033 12.4033 13.5253 13.5253 13.5364 13.5364 13.8223 13.8223 13.9193 13.9193 14.1453 14.1453 14.2108 14.2108 14.5623 14.5623 14.6696 14.6696 14.9014 14.9014 14.9033 14.9033 15.0686 15.0686 15.0851 15.0851 15.4727 15.4727 15.4820 15.4820 15.9200 15.9200 16.0304 16.0304 18.2750 18.2750 18.3129 18.3129 18.7669 18.7669 18.7873 18.7873 19.3548 19.3548 19.4742 19.4742 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 0.9926 0.9926 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7342 ( 11668 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1760 -51.1760 -51.1760 -51.1760 -51.1695 -51.1695 -51.1695 -51.1695 -51.0799 -51.0799 -51.0799 -51.0799 -24.1060 -24.1060 -24.1060 -24.1060 -24.0826 -24.0826 -24.0825 -24.0825 -23.9946 -23.9946 -23.9940 -23.9940 -15.6857 -15.6857 -15.6677 -15.6677 -15.5890 -15.5890 -15.5843 -15.5843 -15.4599 -15.4599 -15.4427 -15.4427 -15.3893 -15.3893 -15.3786 -15.3786 -15.1668 -15.1668 -15.1446 -15.1446 -15.0761 -15.0761 -15.0683 -15.0683 10.5604 10.5604 10.5604 10.5604 11.5161 11.5161 11.5438 11.5438 12.2362 12.2362 12.2599 12.2599 13.3142 13.3142 13.4049 13.4049 13.6712 13.6712 13.7032 13.7032 14.3633 14.3633 14.3687 14.3687 14.5360 14.5360 14.6290 14.6290 14.7396 14.7396 14.7841 14.7841 15.0265 15.0265 15.0479 15.0479 15.2237 15.2237 15.3064 15.3064 15.4505 15.4505 15.4818 15.4818 18.6190 18.6190 18.6448 18.6448 19.1149 19.1149 19.1326 19.1326 19.7591 19.7591 19.7924 19.7924 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 0.9985 0.9985 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.9789 ( 11668 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1731 -51.1731 -51.1731 -51.1731 -51.1676 -51.1676 -51.1676 -51.1676 -51.0815 -51.0815 -51.0815 -51.0815 -24.0993 -24.0993 -24.0993 -24.0993 -24.0779 -24.0779 -24.0779 -24.0779 -24.0195 -24.0195 -24.0195 -24.0195 -15.6633 -15.6633 -15.6633 -15.6633 -15.6187 -15.6187 -15.6187 -15.6187 -15.4745 -15.4745 -15.4745 -15.4745 -15.3814 -15.3814 -15.3814 -15.3814 -15.1374 -15.1374 -15.1374 -15.1374 -15.1079 -15.1079 -15.1079 -15.1079 11.3236 11.3236 11.3236 11.3236 11.4867 11.4867 11.4867 11.4867 11.6955 11.6955 11.6955 11.6955 13.4563 13.4563 13.4563 13.4563 13.7442 13.7442 13.7442 13.7442 14.3467 14.3467 14.3467 14.3467 14.4936 14.4936 14.4936 14.4936 14.7818 14.7818 14.7818 14.7818 14.9779 14.9779 14.9779 14.9779 15.2825 15.2825 15.2825 15.2825 15.4726 15.4726 15.4726 15.4726 18.9103 18.9103 18.9103 18.9103 19.1169 19.1169 19.1169 19.1169 19.9586 19.9586 19.9586 19.9586 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 0.9927 0.9927 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 11672 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.1918 -51.1918 -51.1918 -51.1918 -51.1795 -51.1795 -51.1795 -51.1795 -51.0722 -51.0722 -51.0722 -51.0722 -24.1433 -24.1433 -24.1433 -24.1433 -24.0490 -24.0490 -24.0490 -24.0490 -23.9108 -23.9108 -23.9108 -23.9108 -15.7002 -15.7002 -15.7002 -15.7002 -15.4581 -15.4581 -15.4581 -15.4581 -15.3888 -15.3888 -15.3888 -15.3888 -15.2831 -15.2831 -15.2831 -15.2831 -15.2284 -15.2284 -15.2284 -15.2284 -14.9266 -14.9266 -14.9266 -14.9266 9.4562 9.4562 9.4562 9.4562 9.4698 9.4698 9.4698 9.4698 12.0362 12.0362 12.0362 12.0362 13.0228 13.0228 13.0228 13.0228 14.3840 14.3840 14.3840 14.3840 15.2431 15.2431 15.2431 15.2431 15.4551 15.4551 15.4551 15.4551 15.4703 15.4703 15.4703 15.4703 15.5097 15.5097 15.5097 15.5097 15.9802 15.9802 15.9802 15.9802 16.6711 16.6711 16.6711 16.6711 17.9876 17.9876 17.9876 17.9876 18.5718 18.5718 18.5718 18.5718 18.6456 18.6456 18.6456 18.6456 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 0.9980 0.9980 0.9980 0.9980 0.9938 0.9938 0.9938 0.9938 0.8989 0.8989 0.8989 0.8989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2447 ( 11596 PWs) bands (ev): -82.2673 -82.2673 -82.2673 -82.2673 -82.2608 -82.2608 -82.2608 -82.2608 -51.1887 -51.1887 -51.1887 -51.1887 -51.1785 -51.1785 -51.1785 -51.1785 -51.0733 -51.0733 -51.0733 -51.0733 -24.1396 -24.1396 -24.1396 -24.1396 -24.0539 -24.0539 -24.0539 -24.0539 -23.9230 -23.9230 -23.9230 -23.9230 -15.6936 -15.6936 -15.6936 -15.6936 -15.4816 -15.4816 -15.4816 -15.4816 -15.3911 -15.3911 -15.3911 -15.3911 -15.3381 -15.3381 -15.3381 -15.3381 -15.1828 -15.1828 -15.1828 -15.1828 -14.9579 -14.9579 -14.9579 -14.9579 9.6610 9.6610 9.6610 9.6610 9.7502 9.7502 9.7502 9.7502 12.1920 12.1920 12.1920 12.1920 13.2814 13.2814 13.2814 13.2814 14.3677 14.3677 14.3677 14.3677 14.5821 14.5821 14.5821 14.5821 15.1110 15.1110 15.1110 15.1110 15.2796 15.2796 15.2796 15.2796 15.5152 15.5152 15.5152 15.5152 15.6430 15.6430 15.6430 15.6430 16.2849 16.2849 16.2849 16.2849 18.4652 18.4652 18.4652 18.4652 18.6089 18.6089 18.6089 18.6089 18.9055 18.9055 18.9055 18.9055 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 0.8556 0.8556 0.8556 0.8556 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4895 ( 11652 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1807 -51.1807 -51.1807 -51.1807 -51.1759 -51.1759 -51.1759 -51.1759 -51.0762 -51.0762 -51.0762 -51.0762 -24.1280 -24.1280 -24.1280 -24.1280 -24.0659 -24.0659 -24.0659 -24.0659 -23.9556 -23.9556 -23.9556 -23.9556 -15.6781 -15.6781 -15.6781 -15.6781 -15.5365 -15.5365 -15.5365 -15.5365 -15.4148 -15.4148 -15.4148 -15.4148 -15.3885 -15.3885 -15.3885 -15.3885 -15.1376 -15.1376 -15.1376 -15.1376 -15.0322 -15.0322 -15.0322 -15.0322 10.2009 10.2009 10.2009 10.2009 10.4491 10.4491 10.4491 10.4491 12.5823 12.5823 12.5823 12.5823 13.3778 13.3778 13.3778 13.3778 13.9882 13.9882 13.9882 13.9882 14.3849 14.3849 14.3849 14.3849 14.6113 14.6113 14.6113 14.6113 14.7909 14.7909 14.7909 14.7909 15.3009 15.3009 15.3009 15.3009 15.3783 15.3783 15.3783 15.3783 15.4855 15.4855 15.4855 15.4855 18.9458 18.9458 18.9458 18.9458 19.1646 19.1646 19.1646 19.1646 19.5441 19.5442 19.5442 19.5442 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 0.9813 0.9813 0.9813 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7342 ( 11632 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1734 -51.1734 -51.1734 -51.1734 -51.1722 -51.1722 -51.1722 -51.1722 -51.0798 -51.0798 -51.0798 -51.0798 -24.1086 -24.1086 -24.1086 -24.1086 -24.0780 -24.0780 -24.0780 -24.0780 -23.9962 -23.9962 -23.9962 -23.9962 -15.6626 -15.6626 -15.6626 -15.6626 -15.5912 -15.5912 -15.5912 -15.5912 -15.4555 -15.4555 -15.4555 -15.4555 -15.4008 -15.4008 -15.4008 -15.4008 -15.1151 -15.1151 -15.1151 -15.1151 -15.1016 -15.1016 -15.1016 -15.1016 10.8781 10.8781 10.8781 10.8781 11.1512 11.1512 11.1512 11.1512 12.4087 12.4087 12.4087 12.4087 13.1775 13.1775 13.1775 13.1775 13.9234 13.9234 13.9234 13.9234 14.4759 14.4759 14.4759 14.4759 14.5672 14.5672 14.5672 14.5672 14.6650 14.6650 14.6650 14.6650 14.8005 14.8005 14.8005 14.8005 15.0709 15.0709 15.0709 15.0709 15.3600 15.3600 15.3600 15.3600 19.1005 19.1005 19.1005 19.1005 19.6638 19.6638 19.6638 19.6638 19.7460 19.7460 19.7460 19.7460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.9789 ( 11712 PWs) bands (ev): -82.2672 -82.2672 -82.2672 -82.2672 -82.2608 -82.2608 -82.2608 -82.2608 -51.1723 -51.1723 -51.1723 -51.1723 -51.1684 -51.1684 -51.1684 -51.1684 -51.0815 -51.0815 -51.0815 -51.0815 -24.0941 -24.0941 -24.0941 -24.0941 -24.0831 -24.0831 -24.0831 -24.0831 -24.0195 -24.0195 -24.0195 -24.0195 -15.6591 -15.6591 -15.6591 -15.6591 -15.6062 -15.6062 -15.6062 -15.6062 -15.4840 -15.4840 -15.4840 -15.4840 -15.3948 -15.3948 -15.3948 -15.3948 -15.1407 -15.1407 -15.1407 -15.1407 -15.0988 -15.0988 -15.0988 -15.0988 11.3658 11.3658 11.3658 11.3658 11.5677 11.5677 11.5677 11.5677 11.6718 11.6718 11.6718 11.6718 13.5903 13.5903 13.5903 13.5903 13.8283 13.8283 13.8283 13.8283 14.4154 14.4154 14.4154 14.4154 14.4706 14.4706 14.4706 14.4706 14.7143 14.7143 14.7143 14.7143 14.8020 14.8020 14.8020 14.8020 14.8610 14.8610 14.8610 14.8610 15.3127 15.3127 15.3127 15.3127 19.0898 19.0898 19.0898 19.0898 19.8164 19.8164 19.8164 19.8164 19.9344 19.9344 19.9344 19.9344 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 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 15.5394 ev ! total energy = -961.54917575 Ry Harris-Foulkes estimate = -961.54917575 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.86833785 Ry hartree contribution = 113.81472895 Ry xc contribution = -268.04028819 Ry ewald contribution = -630.45487210 Ry smearing contrib. (-TS) = -0.00040655 Ry convergence has been achieved in 9 iterations Writing output data file Ta3Be2.save init_run : 6.12s CPU 6.36s WALL ( 1 calls) electrons : 153.66s CPU 157.08s WALL ( 1 calls) Called by init_run: wfcinit : 5.28s CPU 5.35s WALL ( 1 calls) potinit : 0.11s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 131.15s CPU 132.30s WALL ( 10 calls) sum_band : 20.26s CPU 21.53s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.20s CPU 0.20s WALL ( 10 calls) newd : 1.95s CPU 3.03s WALL ( 10 calls) mix_rho : 0.12s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.51s WALL ( 630 calls) cegterg : 124.18s CPU 125.21s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.26s CPU 2.32s WALL ( 300 calls) addusdens : 1.59s CPU 2.69s WALL ( 10 calls) Called by *egterg: h_psi : 72.76s CPU 73.42s WALL ( 1389 calls) s_psi : 7.18s CPU 7.15s WALL ( 1389 calls) g_psi : 0.26s CPU 0.23s WALL ( 1059 calls) cdiaghg : 28.11s CPU 28.47s WALL ( 1329 calls) cegterg:over : 6.66s CPU 6.66s WALL ( 1059 calls) cegterg:upda : 6.12s CPU 6.19s WALL ( 1059 calls) cegterg:last : 2.13s CPU 2.11s WALL ( 300 calls) cdiaghg:chol : 1.70s CPU 1.74s WALL ( 1329 calls) cdiaghg:inve : 1.28s CPU 1.29s WALL ( 1329 calls) cdiaghg:para : 2.29s CPU 2.34s WALL ( 2658 calls) Called by h_psi: h_psi:vloc : 56.95s CPU 57.64s WALL ( 1389 calls) h_psi:vnl : 15.41s CPU 15.39s WALL ( 1389 calls) add_vuspsi : 7.94s CPU 7.85s WALL ( 1389 calls) General routines calbec : 10.16s CPU 10.26s WALL ( 1689 calls) fft : 0.50s CPU 0.52s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 59.06s CPU 59.47s WALL ( 436536 calls) interpolate : 0.12s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 22.76s CPU 22.89s WALL ( 436920 calls) PWSCF : 2m46.98s CPU 2m52.69s WALL This run was terminated on: 14:25:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=