Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:29 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 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 12 7 2 1966 875 130 Max 14 8 3 1981 908 159 Sum 889 511 151 141925 63767 10331 bravais-lattice index = 14 lattice parameter (alat) = 6.2720 a.u. unit-cell volume = 1422.1237 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 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)= 6.272001 celldm(2)= 1.000000 celldm(3)= 6.655619 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 6.655619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.150249 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Hf 12.00 178.49000 Hf( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0500830), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0500830), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0500830), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0500830), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0500830), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0500830), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0500830), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0500830), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0500830), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0500830), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0500830), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0500830), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0500830), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0500830), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0500830), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 141925 G-vectors FFT dimensions: ( 40, 40, 243) Smooth grid: 63767 G-vectors FFT dimensions: ( 27, 27, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 240, 128) NL pseudopotentials 0.88 Mb ( 120, 480) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 1972) G-vector shells 0.01 Mb ( 881) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 240, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.88 Mb ( 480, 2, 128) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.97875, renormalised to 106.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 53.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 27.7 secs total energy = -653.31289391 Ry Harris-Foulkes estimate = -656.15206628 Ry estimated scf accuracy < 3.94959300 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.8 secs total energy = -653.92123992 Ry Harris-Foulkes estimate = -656.45449096 Ry estimated scf accuracy < 5.54729877 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 2.8 total cpu time spent up to now is 67.0 secs total energy = -654.94849880 Ry Harris-Foulkes estimate = -655.18315710 Ry estimated scf accuracy < 0.63989635 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 3.9 total cpu time spent up to now is 85.7 secs total energy = -654.98441701 Ry Harris-Foulkes estimate = -655.17685014 Ry estimated scf accuracy < 0.97501756 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 3.7 total cpu time spent up to now is 102.3 secs total energy = -655.07759003 Ry Harris-Foulkes estimate = -655.10882669 Ry estimated scf accuracy < 0.12458709 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 8.4 total cpu time spent up to now is 126.5 secs total energy = -655.02668789 Ry Harris-Foulkes estimate = -655.15935897 Ry estimated scf accuracy < 3.13949084 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 7.0 total cpu time spent up to now is 147.8 secs total energy = -655.09366136 Ry Harris-Foulkes estimate = -655.09654885 Ry estimated scf accuracy < 0.03231503 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.05E-05, avg # of iterations = 2.5 total cpu time spent up to now is 161.7 secs total energy = -655.09508103 Ry Harris-Foulkes estimate = -655.09547238 Ry estimated scf accuracy < 0.00130629 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 7.0 total cpu time spent up to now is 186.6 secs total energy = -655.09523702 Ry Harris-Foulkes estimate = -655.09540815 Ry estimated scf accuracy < 0.00079267 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 200.7 secs total energy = -655.09527535 Ry Harris-Foulkes estimate = -655.09533607 Ry estimated scf accuracy < 0.00024496 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 2.2 total cpu time spent up to now is 215.1 secs total energy = -655.09530365 Ry Harris-Foulkes estimate = -655.09530659 Ry estimated scf accuracy < 0.00000621 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 4.1 total cpu time spent up to now is 236.5 secs total energy = -655.09530607 Ry Harris-Foulkes estimate = -655.09530812 Ry estimated scf accuracy < 0.00000810 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 2.0 total cpu time spent up to now is 250.9 secs total energy = -655.09530637 Ry Harris-Foulkes estimate = -655.09530677 Ry estimated scf accuracy < 0.00000177 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 2.7 total cpu time spent up to now is 266.2 secs total energy = -655.09530656 Ry Harris-Foulkes estimate = -655.09530658 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-11, avg # of iterations = 3.2 total cpu time spent up to now is 283.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7857 PWs) bands (ev): -47.7488 -47.7488 -47.7488 -47.7488 -47.7235 -47.7235 -47.7235 -47.7235 -22.0931 -22.0931 -22.0928 -22.0928 -21.9985 -21.9985 -21.9983 -21.9983 -14.6543 -14.6543 -14.6543 -14.6543 -14.3266 -14.3266 -14.3265 -14.3265 -14.2047 -14.2047 -14.2045 -14.2045 -14.1519 -14.1519 -14.1518 -14.1518 -2.2863 -2.2863 -2.2724 -2.2724 -0.3574 -0.3574 -0.1640 -0.1640 0.8209 0.8209 1.5551 1.5551 1.9829 1.9829 3.3676 3.3676 3.4453 3.4453 4.6136 4.6136 6.8054 6.8054 8.0587 8.0587 8.4181 8.4181 10.0861 10.0861 10.1372 10.1372 10.1809 10.1809 10.2557 10.2557 10.3761 10.3761 10.3946 10.3946 10.4025 10.4025 10.6122 10.6122 10.6310 10.6310 10.7684 10.7684 11.2941 11.2941 11.3312 11.3312 11.5159 11.5159 11.5675 11.5675 12.6342 12.6342 12.6626 12.6626 12.6839 12.6839 12.9295 12.9295 12.9447 12.9447 13.2209 13.2209 13.3351 13.3351 13.3886 13.3886 13.5283 13.5283 13.5947 13.5947 14.1671 14.1671 14.4830 14.4830 14.7925 14.7925 15.0358 15.0358 15.0791 15.0791 15.1590 15.1590 15.1841 15.1841 15.4988 15.4988 15.6498 15.6498 16.0571 16.0571 16.1061 16.1061 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 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0501 ( 7868 PWs) bands (ev): -47.7488 -47.7488 -47.7488 -47.7488 -47.7235 -47.7235 -47.7235 -47.7235 -22.0931 -22.0931 -22.0929 -22.0929 -21.9986 -21.9986 -21.9984 -21.9984 -14.6543 -14.6543 -14.6542 -14.6542 -14.3267 -14.3267 -14.3265 -14.3265 -14.2047 -14.2047 -14.2046 -14.2046 -14.1519 -14.1519 -14.1518 -14.1518 -2.2829 -2.2829 -2.2760 -2.2760 -0.3170 -0.3170 -0.2224 -0.2224 0.9569 0.9569 1.2767 1.2767 2.3234 2.3234 2.8485 2.8485 3.9530 3.9530 4.4115 4.4115 7.0289 7.0289 7.5488 7.5488 8.9944 8.9944 9.7497 9.7497 10.1033 10.1033 10.1478 10.1478 10.1564 10.1564 10.2095 10.2095 10.4596 10.4596 10.4669 10.4669 10.5605 10.5605 10.5769 10.5769 11.3524 11.3524 11.3923 11.3923 11.3989 11.3989 11.4619 11.4619 11.5090 11.5090 12.1619 12.1619 12.7022 12.7022 12.7229 12.7229 12.8501 12.8501 12.8524 12.8524 13.3728 13.3728 13.4528 13.4528 13.4841 13.4841 13.5523 13.5523 13.6778 13.6778 14.0604 14.0604 14.5201 14.5201 14.6614 14.6614 15.0721 15.0721 15.1050 15.1050 15.1306 15.1306 15.1575 15.1575 15.5342 15.5342 15.6077 15.6077 16.1040 16.1040 16.1239 16.1239 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 0.0000 0.0000 0.0000 0.0000 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 0.1443-0.0000 ( 7932 PWs) bands (ev): -47.7444 -47.7444 -47.7444 -47.7444 -47.7208 -47.7208 -47.7207 -47.7207 -22.1033 -22.1033 -22.1032 -22.1032 -22.0160 -22.0160 -22.0159 -22.0159 -14.6538 -14.6538 -14.6536 -14.6536 -14.3625 -14.3625 -14.3625 -14.3625 -14.2471 -14.2471 -14.2470 -14.2470 -14.2061 -14.2061 -14.2060 -14.2060 -2.0653 -2.0653 -2.0541 -2.0541 -0.0980 -0.0980 0.0615 0.0615 1.1149 1.1149 1.7479 1.7479 2.2305 2.2305 3.3741 3.3741 3.6302 3.6302 4.5079 4.5079 7.0816 7.0816 7.8808 7.8808 8.6175 8.6175 9.1045 9.1045 9.1467 9.1467 9.7842 9.7842 9.8960 9.8960 9.9485 9.9485 10.0533 10.0533 10.3025 10.3025 10.3617 10.3617 10.4075 10.4075 10.6073 10.6073 10.8665 10.8665 11.1280 11.1280 11.4233 11.4233 11.5846 11.5846 11.6062 11.6062 11.8242 11.8242 11.9284 11.9284 12.1271 12.1271 12.5940 12.5940 12.7768 12.7768 12.8773 12.8773 12.9062 12.9062 13.3276 13.3276 13.5771 13.5771 13.7590 13.7590 14.8368 14.8368 14.8998 14.8998 15.4216 15.4216 15.5897 15.5897 15.7486 15.7486 15.8027 15.8027 15.8637 15.8637 16.1227 16.1227 16.2132 16.2132 16.3175 16.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443 0.0501 ( 7935 PWs) bands (ev): -47.7444 -47.7444 -47.7444 -47.7444 -47.7208 -47.7208 -47.7208 -47.7208 -22.1033 -22.1033 -22.1033 -22.1033 -22.0159 -22.0159 -22.0159 -22.0159 -14.6537 -14.6537 -14.6537 -14.6537 -14.3625 -14.3625 -14.3625 -14.3625 -14.2471 -14.2471 -14.2470 -14.2470 -14.2061 -14.2061 -14.2060 -14.2060 -2.0625 -2.0625 -2.0570 -2.0570 -0.0637 -0.0637 0.0150 0.0150 1.2331 1.2331 1.5153 1.5153 2.5200 2.5200 2.9868 2.9868 3.9914 3.9914 4.3574 4.3574 7.2377 7.2377 7.6047 7.6047 8.8980 8.8980 9.0856 9.0856 9.1849 9.1849 9.4943 9.4943 9.9657 9.9657 9.9990 9.9990 10.0233 10.0233 10.1597 10.1597 10.3836 10.3836 10.5174 10.5174 10.6742 10.6742 10.9598 10.9598 11.1711 11.1711 11.2414 11.2414 11.4548 11.4548 11.4829 11.4829 12.0111 12.0111 12.2421 12.2421 12.2824 12.2824 12.4520 12.4520 12.5526 12.5526 12.6255 12.6255 13.0957 13.0957 13.2643 13.2643 13.6921 13.6921 13.7668 13.7668 14.8598 14.8598 14.8946 14.8946 15.4363 15.4363 15.5204 15.5204 15.7721 15.7721 15.8088 15.8088 15.9038 15.9038 16.0385 16.0385 16.2619 16.2619 16.3124 16.3124 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 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 7984 PWs) bands (ev): -47.7334 -47.7334 -47.7333 -47.7333 -47.7145 -47.7145 -47.7145 -47.7145 -22.1271 -22.1271 -22.1269 -22.1269 -22.0592 -22.0592 -22.0591 -22.0591 -14.6613 -14.6613 -14.6612 -14.6612 -14.4842 -14.4842 -14.4841 -14.4841 -14.3576 -14.3576 -14.3575 -14.3575 -14.2715 -14.2715 -14.2715 -14.2715 -1.4331 -1.4331 -1.4277 -1.4277 0.6267 0.6267 0.7102 0.7102 1.8739 1.8739 2.2224 2.2224 2.8342 2.8342 3.3622 3.3622 3.9976 3.9976 4.3052 4.3052 6.8996 6.8996 7.0052 7.0052 7.7141 7.7141 7.8025 7.8025 8.2728 8.2728 8.8722 8.8722 8.9292 8.9292 9.4059 9.4059 9.4292 9.4292 9.5920 9.5920 9.8672 9.8672 9.9450 9.9450 10.2020 10.2020 10.3132 10.3132 10.4104 10.4104 10.6719 10.6719 10.7255 10.7255 10.7760 10.7760 11.5044 11.5044 11.5812 11.5812 11.6584 11.6584 11.8140 11.8140 12.2856 12.2856 12.5200 12.5200 12.7699 12.7699 12.7845 12.7845 13.0244 13.0244 13.1031 13.1031 14.1210 14.1210 14.2121 14.2121 15.0259 15.0259 15.4169 15.4169 15.4787 15.4787 16.4195 16.4195 16.5297 16.5297 16.6079 16.6079 16.6743 16.6743 17.2343 17.2343 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 0.8760 0.8760 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.0501 ( 7975 PWs) bands (ev): -47.7334 -47.7334 -47.7333 -47.7333 -47.7145 -47.7145 -47.7145 -47.7145 -22.1270 -22.1270 -22.1270 -22.1270 -22.0592 -22.0592 -22.0591 -22.0591 -14.6612 -14.6612 -14.6612 -14.6612 -14.4842 -14.4842 -14.4841 -14.4841 -14.3576 -14.3576 -14.3575 -14.3575 -14.2715 -14.2715 -14.2715 -14.2715 -1.4317 -1.4317 -1.4291 -1.4291 0.6459 0.6459 0.6875 0.6875 1.9443 1.9443 2.1102 2.1102 2.9761 2.9761 3.2251 3.2251 4.0978 4.0978 4.2447 4.2447 6.9257 6.9257 6.9785 6.9785 7.7314 7.7314 7.7741 7.7741 8.3658 8.3658 8.5932 8.5932 9.2572 9.2572 9.4114 9.4114 9.4234 9.4234 9.6054 9.6054 9.6821 9.6821 9.7909 9.7909 10.3533 10.3533 10.3776 10.3776 10.4870 10.4870 10.5469 10.5469 10.8190 10.8190 10.9520 10.9520 11.2191 11.2191 11.2490 11.2490 11.8686 11.8686 12.1374 12.1374 12.2052 12.2052 12.4874 12.4874 12.7759 12.7759 12.8633 12.8633 12.9615 12.9615 13.0112 13.0112 14.1435 14.1435 14.1951 14.1951 15.0982 15.0982 15.2535 15.2535 15.7296 15.7296 16.1038 16.1038 16.6074 16.6074 16.6406 16.6406 16.8080 16.8080 17.0771 17.0771 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 0.9986 0.9986 0.9493 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 8004 PWs) bands (ev): -47.7215 -47.7215 -47.7215 -47.7215 -47.7091 -47.7091 -47.7090 -47.7090 -22.1483 -22.1483 -22.1482 -22.1482 -22.1058 -22.1058 -22.1057 -22.1057 -14.6951 -14.6951 -14.6951 -14.6951 -14.6282 -14.6282 -14.6281 -14.6281 -14.4335 -14.4335 -14.4334 -14.4334 -14.3066 -14.3066 -14.3066 -14.3066 -0.5309 -0.5309 -0.5301 -0.5301 1.6574 1.6574 1.6743 1.6743 2.5068 2.5068 2.6261 2.6261 3.2796 3.2796 3.4843 3.4843 4.0807 4.0807 4.2155 4.2155 5.2459 5.2459 5.3703 5.3703 6.9768 6.9768 7.2809 7.2809 7.4036 7.4036 7.4923 7.4923 8.4402 8.4402 8.9293 8.9293 8.9545 8.9545 8.9866 8.9866 9.2334 9.2334 9.4677 9.4677 9.7496 9.7496 9.9869 9.9869 10.1877 10.1877 10.3051 10.3051 10.5432 10.5432 10.6166 10.6166 11.3642 11.3642 11.4323 11.4323 11.4482 11.4482 11.8036 11.8036 11.8455 11.8455 12.2416 12.2416 12.4038 12.4038 12.6166 12.6166 12.9230 12.9230 13.0443 13.0443 13.4935 13.4935 13.7022 13.7022 14.3353 14.3353 14.7447 14.7447 14.8605 14.8605 16.2849 16.2849 16.4256 16.4256 17.4753 17.4753 17.6834 17.6834 17.7312 17.7312 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 0.9999 0.9999 0.6215 0.6215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.0501 ( 8017 PWs) bands (ev): -47.7215 -47.7215 -47.7215 -47.7215 -47.7091 -47.7091 -47.7090 -47.7090 -22.1483 -22.1483 -22.1482 -22.1482 -22.1058 -22.1058 -22.1058 -22.1058 -14.6951 -14.6951 -14.6951 -14.6951 -14.6282 -14.6282 -14.6282 -14.6282 -14.4335 -14.4335 -14.4335 -14.4335 -14.3066 -14.3066 -14.3066 -14.3066 -0.5307 -0.5307 -0.5303 -0.5303 1.6614 1.6614 1.6699 1.6699 2.5333 2.5333 2.5922 2.5922 3.3312 3.3312 3.4320 3.4320 4.1182 4.1182 4.1847 4.1847 5.2761 5.2761 5.3381 5.3381 7.0583 7.0583 7.2228 7.2228 7.4003 7.4003 7.4287 7.4287 8.6133 8.6133 8.8935 8.8935 8.9367 8.9367 8.9505 8.9505 9.2316 9.2316 9.3056 9.3056 9.9190 9.9190 10.0336 10.0336 10.1022 10.1022 10.1790 10.1790 10.7395 10.7395 10.7899 10.7899 11.0673 11.0673 11.1577 11.1577 11.7588 11.7588 11.8631 11.8631 11.8727 11.8727 12.1076 12.1076 12.4856 12.4856 12.7266 12.7266 12.8395 12.8395 12.9667 12.9667 13.5600 13.5600 13.6608 13.6608 14.3744 14.3744 14.5142 14.5142 15.2414 15.2414 15.7751 15.7751 16.9032 16.9032 17.3238 17.3238 17.6858 17.6858 17.7106 17.7106 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7986 PWs) bands (ev): -47.7159 -47.7159 -47.7158 -47.7158 -47.7075 -47.7075 -47.7075 -47.7075 -22.1545 -22.1545 -22.1545 -22.1545 -22.1278 -22.1278 -22.1276 -22.1276 -14.7112 -14.7112 -14.7111 -14.7111 -14.6994 -14.6994 -14.6993 -14.6993 -14.4469 -14.4469 -14.4469 -14.4469 -14.3211 -14.3211 -14.3209 -14.3209 0.0522 0.0522 0.0525 0.0525 2.3094 2.3094 2.3938 2.3938 2.4897 2.4897 2.5856 2.5856 3.4689 3.4689 3.6266 3.6266 3.6520 3.6520 3.9215 3.9215 4.7674 4.7674 5.0283 5.0283 6.5618 6.5618 6.5949 6.5949 6.9049 6.9049 7.2169 7.2169 8.2162 8.2162 8.5348 8.5348 8.7394 8.7394 8.7543 8.7543 8.7912 8.7912 9.6147 9.6147 9.8202 9.8202 9.8989 9.8989 10.1443 10.1443 10.1659 10.1659 10.4423 10.4423 10.7380 10.7380 11.1974 11.1974 11.3312 11.3312 11.3905 11.3905 11.7406 11.7406 11.7582 11.7582 12.1509 12.1509 12.4692 12.4692 12.5588 12.5588 12.9747 12.9747 13.1414 13.1414 13.2063 13.2063 13.5598 13.5598 14.1275 14.1275 14.5187 14.5187 14.6112 14.6112 16.2029 16.2029 16.3739 16.3739 17.7837 17.7837 17.9885 17.9886 18.1657 18.1657 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 0.9963 0.9963 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0501 ( 8014 PWs) bands (ev): -47.7159 -47.7159 -47.7158 -47.7158 -47.7075 -47.7075 -47.7075 -47.7075 -22.1546 -22.1546 -22.1545 -22.1545 -22.1278 -22.1278 -22.1277 -22.1277 -14.7113 -14.7113 -14.7112 -14.7112 -14.6994 -14.6994 -14.6994 -14.6994 -14.4470 -14.4470 -14.4470 -14.4470 -14.3211 -14.3211 -14.3210 -14.3210 0.0523 0.0523 0.0524 0.0524 2.3240 2.3240 2.3625 2.3625 2.5241 2.5241 2.5683 2.5683 3.4878 3.4878 3.5450 3.5450 3.7572 3.7572 3.8696 3.8696 4.8341 4.8341 4.9634 4.9634 6.5719 6.5719 6.5893 6.5893 6.9801 6.9801 7.1363 7.1363 8.2563 8.2563 8.3793 8.3793 8.7616 8.7616 8.7768 8.7768 9.0041 9.0041 9.3729 9.3729 9.8759 9.8759 10.0149 10.0149 10.0378 10.0378 10.1205 10.1205 10.6434 10.6434 10.8337 10.8337 10.9763 10.9763 11.0638 11.0638 11.6942 11.6942 11.7509 11.7509 11.8005 11.8005 12.1267 12.1267 12.3822 12.3822 12.6984 12.6984 12.8465 12.8465 13.0122 13.0122 13.3910 13.3910 13.5195 13.5195 14.1638 14.1638 14.2921 14.2921 15.0150 15.0150 15.6073 15.6073 16.9716 16.9716 17.5362 17.5362 18.0197 18.0197 18.0963 18.0964 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 0.9454 0.9454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 7947 PWs) bands (ev): -47.7367 -47.7367 -47.7366 -47.7366 -47.7163 -47.7163 -47.7162 -47.7162 -22.1201 -22.1201 -22.1200 -22.1200 -22.0462 -22.0462 -22.0462 -22.0462 -14.6552 -14.6552 -14.6552 -14.6552 -14.4425 -14.4425 -14.4424 -14.4424 -14.3246 -14.3246 -14.3246 -14.3246 -14.2650 -14.2650 -14.2650 -14.2650 -1.6378 -1.6378 -1.6308 -1.6308 0.3941 0.3941 0.4999 0.4999 1.6463 1.6463 2.0874 2.0874 2.6642 2.6642 3.3673 3.3673 3.9147 3.9147 4.3456 4.3456 7.3960 7.3960 7.6139 7.6139 7.9219 7.9219 7.9397 7.9397 8.7328 8.7328 8.7890 8.7890 9.1009 9.1009 9.4759 9.4759 9.6139 9.6139 9.6699 9.6699 9.7715 9.7715 10.1734 10.1734 10.2212 10.2212 10.3665 10.3665 10.6223 10.6223 10.8048 10.8048 10.9236 10.9236 11.2565 11.2565 11.4322 11.4322 11.4681 11.4681 11.5286 11.5286 12.1888 12.1888 12.2548 12.2548 12.4207 12.4207 12.5758 12.5758 12.9077 12.9077 13.0000 13.0000 13.5469 13.5469 15.0383 15.0383 15.1484 15.1484 15.4320 15.4320 15.5086 15.5086 16.1587 16.1587 16.3269 16.3269 16.3616 16.3616 16.4147 16.4147 16.4994 16.4994 16.9146 16.9146 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 0.9770 0.9770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165 0.0501 ( 7941 PWs) bands (ev): -47.7367 -47.7367 -47.7366 -47.7366 -47.7163 -47.7163 -47.7162 -47.7162 -22.1201 -22.1201 -22.1200 -22.1200 -22.0462 -22.0462 -22.0461 -22.0461 -14.6552 -14.6552 -14.6552 -14.6552 -14.4425 -14.4425 -14.4424 -14.4424 -14.3246 -14.3246 -14.3245 -14.3245 -14.2650 -14.2650 -14.2649 -14.2649 -1.6361 -1.6361 -1.6326 -1.6326 0.4179 0.4179 0.4706 0.4706 1.7325 1.7325 1.9383 1.9383 2.8525 2.8525 3.1735 3.1735 4.0665 4.0665 4.2664 4.2664 7.4462 7.4462 7.5562 7.5562 7.9220 7.9220 7.9386 7.9386 8.7530 8.7530 8.7838 8.7838 9.1784 9.1784 9.3957 9.3957 9.5146 9.5146 9.5780 9.5780 10.0379 10.0379 10.1364 10.1364 10.2317 10.2317 10.4040 10.4040 10.6533 10.6533 10.7124 10.7124 10.8975 10.8975 11.0376 11.0376 11.5238 11.5238 11.5826 11.5826 11.6677 11.6677 11.9589 11.9589 12.3831 12.3831 12.4415 12.4415 12.5509 12.5509 12.7916 12.7916 13.1850 13.1850 13.4373 13.4373 15.0400 15.0400 15.1022 15.1022 15.5184 15.5184 15.5590 15.5590 16.1767 16.1767 16.3032 16.3032 16.3698 16.3698 16.4392 16.4392 16.4560 16.4560 16.5952 16.5952 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 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 k = 0.1250 0.3608-0.0000 ( 7992 PWs) bands (ev): -47.7251 -47.7251 -47.7251 -47.7251 -47.7105 -47.7105 -47.7105 -47.7105 -22.1424 -22.1424 -22.1424 -22.1424 -22.0911 -22.0911 -22.0911 -22.0911 -14.6702 -14.6702 -14.6702 -14.6702 -14.5710 -14.5710 -14.5709 -14.5709 -14.4265 -14.4265 -14.4265 -14.4265 -14.3160 -14.3160 -14.3160 -14.3160 -0.8573 -0.8573 -0.8551 -0.8551 1.2833 1.2833 1.3189 1.3189 2.4376 2.4376 2.5570 2.5570 3.2232 3.2232 3.3679 3.3679 4.1513 4.1513 4.2411 4.2411 6.0626 6.0626 6.1096 6.1096 7.5198 7.5198 7.5987 7.5987 7.8002 7.8002 8.0845 8.0845 8.2301 8.2301 8.3115 8.3115 8.9143 8.9143 9.0429 9.0429 9.0608 9.0608 9.5182 9.5182 9.7109 9.7109 9.9898 9.9898 10.2560 10.2560 10.3376 10.3376 10.5440 10.5440 10.6680 10.6680 10.8275 10.8275 11.0059 11.0059 11.6468 11.6468 11.7138 11.7138 11.9019 11.9019 12.0654 12.0654 12.3615 12.3615 12.6924 12.6924 12.7444 12.7444 13.0834 13.0834 14.6036 14.6036 14.7061 14.7061 15.6263 15.6263 15.7914 15.7914 15.9176 15.9176 16.1873 16.1873 16.3462 16.3462 16.9010 16.9010 17.0862 17.0862 17.4885 17.4885 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 0.0847 0.0847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.3608 0.0501 ( 8008 PWs) bands (ev): -47.7251 -47.7251 -47.7251 -47.7251 -47.7105 -47.7105 -47.7105 -47.7105 -22.1425 -22.1425 -22.1424 -22.1424 -22.0912 -22.0912 -22.0912 -22.0912 -14.6703 -14.6703 -14.6702 -14.6702 -14.5710 -14.5710 -14.5710 -14.5710 -14.4266 -14.4266 -14.4265 -14.4265 -14.3160 -14.3160 -14.3160 -14.3160 -0.8568 -0.8568 -0.8557 -0.8557 1.2905 1.2905 1.3111 1.3111 2.4629 2.4629 2.5267 2.5267 3.2608 3.2608 3.3328 3.3328 4.1692 4.1692 4.2260 4.2260 6.0739 6.0739 6.0980 6.0980 7.5303 7.5303 7.5784 7.5784 7.8611 7.8611 7.9925 7.9925 8.2701 8.2701 8.3022 8.3022 8.9456 8.9456 9.0125 9.0125 9.1486 9.1486 9.3547 9.3547 9.8264 9.8264 9.9653 9.9653 10.2809 10.2809 10.3321 10.3321 10.5124 10.5124 10.6033 10.6033 10.9215 10.9215 11.0071 11.0071 11.6247 11.6247 11.6835 11.6835 11.9449 11.9449 12.0624 12.0624 12.3687 12.3687 12.5460 12.5460 12.9102 12.9102 13.0546 13.0546 14.6164 14.6164 14.6710 14.6710 15.6220 15.6220 15.6972 15.6972 16.1340 16.1340 16.2166 16.2166 16.3410 16.3410 16.6091 16.6091 17.2722 17.2722 17.4234 17.4234 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 0.4344 0.4344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 7997 PWs) bands (ev): -47.7159 -47.7159 -47.7158 -47.7158 -47.7075 -47.7075 -47.7074 -47.7074 -22.1547 -22.1547 -22.1545 -22.1545 -22.1268 -22.1268 -22.1268 -22.1268 -14.7035 -14.7035 -14.7034 -14.7034 -14.6624 -14.6624 -14.6623 -14.6623 -14.4695 -14.4695 -14.4694 -14.4694 -14.3499 -14.3499 -14.3498 -14.3498 -0.0170 -0.0170 -0.0165 -0.0165 2.2625 2.2625 2.3423 2.3423 2.5891 2.5891 2.7344 2.7344 3.4624 3.4624 3.6525 3.6525 3.8894 3.8894 4.0660 4.0660 4.9968 4.9968 5.1091 5.1091 6.8489 6.8489 6.9035 6.9035 7.0506 7.0506 7.2103 7.2103 7.8588 7.8588 7.9441 7.9441 8.4657 8.4657 8.6649 8.6649 8.7094 8.7094 9.1189 9.1189 9.3235 9.3235 9.8028 9.8028 9.8491 9.8491 10.2470 10.2470 10.5294 10.5294 10.7114 10.7114 10.8287 10.8287 10.9261 10.9261 11.1768 11.1768 11.5757 11.5757 11.6917 11.6917 11.9439 11.9439 12.2492 12.2492 12.4841 12.4841 12.7181 12.7181 13.2330 13.2330 14.2311 14.2311 14.4277 14.4277 15.2362 15.2362 15.4376 15.4376 15.5607 15.5607 16.5540 16.5540 16.8856 16.8856 17.3965 17.3965 17.4309 17.4309 17.8543 17.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.5052 0.0501 ( 7999 PWs) bands (ev): -47.7159 -47.7159 -47.7158 -47.7158 -47.7075 -47.7075 -47.7074 -47.7074 -22.1546 -22.1546 -22.1546 -22.1546 -22.1268 -22.1268 -22.1268 -22.1268 -14.7035 -14.7035 -14.7035 -14.7035 -14.6624 -14.6624 -14.6624 -14.6624 -14.4695 -14.4695 -14.4694 -14.4694 -14.3499 -14.3499 -14.3498 -14.3498 -0.0169 -0.0169 -0.0166 -0.0166 2.2745 2.2745 2.3215 2.3215 2.6239 2.6239 2.7051 2.7051 3.5018 3.5018 3.5921 3.5921 3.9462 3.9462 4.0322 4.0322 5.0215 5.0215 5.0841 5.0841 6.8591 6.8591 6.8962 6.8962 7.0868 7.0868 7.1665 7.1665 7.8855 7.8855 7.9279 7.9279 8.4849 8.4849 8.5627 8.5627 8.8353 8.8353 8.9994 8.9994 9.4665 9.4665 9.6626 9.6626 9.9892 9.9892 10.1606 10.1606 10.5379 10.5379 10.6578 10.6578 10.8565 10.8565 10.9561 10.9561 11.2400 11.2400 11.4272 11.4272 11.8242 11.8242 11.9309 11.9309 12.2604 12.2604 12.3598 12.3598 12.8855 12.8855 13.1265 13.1265 14.2936 14.2936 14.3946 14.3946 15.2462 15.2462 15.3143 15.3143 15.8050 15.8050 16.2054 16.2054 17.1781 17.1781 17.3740 17.3740 17.4880 17.4880 17.7345 17.7345 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 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 8013 PWs) bands (ev): -47.7159 -47.7159 -47.7159 -47.7159 -47.7075 -47.7075 -47.7074 -47.7074 -22.1547 -22.1547 -22.1547 -22.1547 -22.1260 -22.1260 -22.1259 -22.1259 -14.6849 -14.6849 -14.6848 -14.6848 -14.6268 -14.6268 -14.6267 -14.6267 -14.4947 -14.4947 -14.4947 -14.4947 -14.3856 -14.3856 -14.3856 -14.3856 -0.0797 -0.0797 -0.0795 -0.0795 2.2031 2.2031 2.2432 2.2432 2.8102 2.8102 2.8855 2.8855 3.5209 3.5209 3.5418 3.5418 4.0866 4.0866 4.1576 4.1576 5.5103 5.5103 5.5342 5.5342 6.5529 6.5529 6.5890 6.5890 7.4110 7.4110 7.4804 7.4804 7.6523 7.6523 7.7176 7.7176 7.9241 7.9241 8.1659 8.1659 8.9634 8.9634 9.1100 9.1100 9.1454 9.1454 9.4733 9.4733 9.6898 9.6898 10.1404 10.1404 10.2768 10.2768 10.4934 10.4934 10.5412 10.5412 10.8896 10.8896 11.0464 11.0464 11.1316 11.1316 11.4596 11.4596 11.9639 11.9639 12.4343 12.4343 12.5584 12.5584 12.5741 12.5741 13.0507 13.0507 15.2987 15.2987 15.6182 15.6182 15.8621 15.8621 16.0695 16.0695 16.6626 16.6626 17.1083 17.1083 17.2536 17.2536 17.4272 17.4272 17.7236 17.7236 17.8821 17.8821 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 0.5064 0.5064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.0501 ( 8008 PWs) bands (ev): -47.7159 -47.7159 -47.7159 -47.7159 -47.7075 -47.7075 -47.7074 -47.7074 -22.1547 -22.1547 -22.1547 -22.1547 -22.1260 -22.1260 -22.1259 -22.1259 -14.6849 -14.6849 -14.6848 -14.6848 -14.6268 -14.6268 -14.6267 -14.6267 -14.4947 -14.4947 -14.4947 -14.4947 -14.3856 -14.3856 -14.3855 -14.3855 -0.0796 -0.0796 -0.0796 -0.0796 2.2032 2.2032 2.2432 2.2432 2.8104 2.8104 2.8853 2.8853 3.5258 3.5258 3.5364 3.5364 4.0907 4.0907 4.1540 4.1540 5.5104 5.5104 5.5340 5.5340 6.5573 6.5573 6.5840 6.5840 7.4105 7.4105 7.4802 7.4802 7.6602 7.6602 7.7079 7.7079 7.9773 7.9773 8.0958 8.0958 8.9729 8.9729 9.1446 9.1446 9.1945 9.1945 9.3882 9.3882 9.7532 9.7532 9.9478 9.9478 10.4299 10.4299 10.4895 10.4895 10.6190 10.6190 10.8123 10.8123 11.0209 11.0209 11.1179 11.1179 11.5770 11.5770 11.8175 11.8175 12.4435 12.4435 12.5201 12.5201 12.7466 12.7466 12.9634 12.9634 15.3597 15.3597 15.5103 15.5103 15.9403 15.9403 16.0730 16.0730 16.6738 16.6738 16.9032 16.9032 17.3902 17.3902 17.4973 17.4973 17.7099 17.7099 17.7650 17.7650 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 8007 PWs) bands (ev): -47.7109 -47.7109 -47.7108 -47.7108 -47.7074 -47.7074 -47.7074 -47.7074 -22.1557 -22.1557 -22.1557 -22.1557 -22.1444 -22.1444 -22.1443 -22.1443 -14.7043 -14.7043 -14.7043 -14.7043 -14.6273 -14.6273 -14.6273 -14.6273 -14.5223 -14.5223 -14.5223 -14.5223 -14.4237 -14.4237 -14.4237 -14.4237 0.3684 0.3684 0.3699 0.3699 2.8158 2.8158 2.8617 2.8617 2.9227 2.9227 2.9716 2.9716 3.6893 3.6893 3.7277 3.7277 3.7700 3.7700 3.8115 3.8115 5.1599 5.1599 5.1813 5.1813 6.3498 6.3498 6.3604 6.3604 6.8575 6.8575 6.9295 6.9295 7.2753 7.2753 7.4424 7.4424 8.3138 8.3138 8.4104 8.4104 8.5423 8.5423 8.6994 8.6994 8.7064 8.7064 9.2970 9.2970 9.4112 9.4112 9.9691 9.9691 10.1143 10.1143 10.2113 10.2113 10.7398 10.7398 10.7868 10.7868 10.9749 10.9749 11.0617 11.0617 11.4452 11.4452 11.8111 11.8111 12.2999 12.2999 12.5481 12.5481 12.7075 12.7075 13.0399 13.0399 15.4769 15.4769 15.5001 15.5001 16.1777 16.1777 16.9686 16.9686 17.0003 17.0003 17.1192 17.1192 17.2657 17.2657 17.3142 17.3142 17.6227 17.6227 17.7858 17.7858 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 0.6933 0.6933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0501 ( 8000 PWs) bands (ev): -47.7109 -47.7109 -47.7108 -47.7108 -47.7074 -47.7074 -47.7074 -47.7074 -22.1557 -22.1557 -22.1557 -22.1557 -22.1443 -22.1443 -22.1443 -22.1443 -14.7043 -14.7043 -14.7043 -14.7043 -14.6273 -14.6273 -14.6273 -14.6273 -14.5223 -14.5223 -14.5223 -14.5223 -14.4237 -14.4237 -14.4237 -14.4237 0.3684 0.3684 0.3699 0.3699 2.8167 2.8167 2.8586 2.8586 2.9274 2.9274 2.9690 2.9690 3.6936 3.6936 3.7170 3.7170 3.7839 3.7839 3.8040 3.8040 5.1600 5.1600 5.1812 5.1812 6.3501 6.3501 6.3601 6.3601 6.8573 6.8573 6.9284 6.9284 7.3109 7.3109 7.3961 7.3961 8.3515 8.3515 8.4020 8.4020 8.5458 8.5458 8.6908 8.6908 8.7795 8.7795 9.0177 9.0177 9.6926 9.6926 9.9246 9.9246 10.1031 10.1031 10.1992 10.1992 10.7305 10.7305 10.7793 10.7793 10.9534 10.9534 11.0004 11.0004 11.5973 11.5973 11.7655 11.7655 12.3164 12.3164 12.4131 12.4131 12.8493 12.8493 12.9901 12.9901 15.4698 15.4698 15.4901 15.4901 16.3143 16.3143 16.6461 16.6461 17.0365 17.0365 17.1306 17.1306 17.3510 17.3510 17.4732 17.4732 17.5654 17.5654 17.7594 17.7594 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 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443-0.0501 ( 7935 PWs) bands (ev): -47.7444 -47.7444 -47.7444 -47.7444 -47.7208 -47.7208 -47.7208 -47.7208 -22.1033 -22.1033 -22.1033 -22.1033 -22.0159 -22.0159 -22.0159 -22.0159 -14.6537 -14.6537 -14.6537 -14.6537 -14.3625 -14.3625 -14.3625 -14.3625 -14.2471 -14.2471 -14.2471 -14.2471 -14.2061 -14.2061 -14.2060 -14.2060 -2.0625 -2.0625 -2.0570 -2.0570 -0.0637 -0.0637 0.0150 0.0150 1.2331 1.2331 1.5153 1.5153 2.5200 2.5200 2.9868 2.9868 3.9914 3.9914 4.3574 4.3574 7.2377 7.2377 7.6047 7.6047 8.8980 8.8980 9.0856 9.0856 9.1849 9.1849 9.4943 9.4943 9.9657 9.9657 9.9990 9.9990 10.0233 10.0233 10.1598 10.1598 10.3836 10.3836 10.5174 10.5174 10.6742 10.6742 10.9598 10.9598 11.1711 11.1711 11.2414 11.2414 11.4548 11.4548 11.4829 11.4829 12.0111 12.0111 12.2421 12.2421 12.2824 12.2824 12.4520 12.4520 12.5526 12.5526 12.6256 12.6256 13.0957 13.0957 13.2643 13.2643 13.6920 13.6920 13.7668 13.7668 14.8598 14.8598 14.8946 14.8946 15.4363 15.4363 15.5204 15.5204 15.7721 15.7721 15.8088 15.8088 15.9038 15.9038 16.0385 16.0385 16.2619 16.2619 16.3124 16.3124 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 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0501 ( 7975 PWs) bands (ev): -47.7334 -47.7334 -47.7333 -47.7333 -47.7145 -47.7145 -47.7145 -47.7145 -22.1270 -22.1270 -22.1270 -22.1270 -22.0592 -22.0592 -22.0591 -22.0591 -14.6612 -14.6612 -14.6612 -14.6612 -14.4842 -14.4842 -14.4841 -14.4841 -14.3576 -14.3576 -14.3575 -14.3575 -14.2715 -14.2715 -14.2715 -14.2715 -1.4317 -1.4317 -1.4291 -1.4291 0.6459 0.6459 0.6875 0.6875 1.9443 1.9443 2.1102 2.1102 2.9761 2.9761 3.2251 3.2251 4.0977 4.0977 4.2447 4.2447 6.9257 6.9257 6.9785 6.9785 7.7314 7.7314 7.7741 7.7741 8.3658 8.3658 8.5932 8.5932 9.2572 9.2572 9.4114 9.4114 9.4234 9.4234 9.6054 9.6054 9.6821 9.6821 9.7909 9.7909 10.3533 10.3533 10.3776 10.3776 10.4870 10.4870 10.5469 10.5469 10.8190 10.8190 10.9520 10.9520 11.2192 11.2192 11.2490 11.2490 11.8686 11.8686 12.1374 12.1374 12.2052 12.2052 12.4874 12.4874 12.7759 12.7759 12.8633 12.8633 12.9615 12.9615 13.0112 13.0112 14.1436 14.1436 14.1951 14.1951 15.0982 15.0982 15.2535 15.2535 15.7296 15.7296 16.1038 16.1038 16.6074 16.6074 16.6406 16.6406 16.8079 16.8079 17.0771 17.0771 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 0.9986 0.9986 0.9493 0.9493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0501 ( 8017 PWs) bands (ev): -47.7215 -47.7215 -47.7215 -47.7215 -47.7091 -47.7091 -47.7090 -47.7090 -22.1483 -22.1483 -22.1482 -22.1482 -22.1058 -22.1058 -22.1058 -22.1058 -14.6951 -14.6951 -14.6951 -14.6951 -14.6282 -14.6282 -14.6282 -14.6282 -14.4335 -14.4335 -14.4335 -14.4335 -14.3066 -14.3066 -14.3066 -14.3066 -0.5307 -0.5307 -0.5303 -0.5303 1.6614 1.6614 1.6699 1.6699 2.5333 2.5333 2.5922 2.5922 3.3312 3.3312 3.4320 3.4320 4.1182 4.1182 4.1847 4.1847 5.2761 5.2761 5.3381 5.3381 7.0583 7.0583 7.2228 7.2228 7.4003 7.4003 7.4287 7.4287 8.6133 8.6133 8.8935 8.8935 8.9367 8.9367 8.9505 8.9505 9.2316 9.2316 9.3056 9.3056 9.9190 9.9190 10.0336 10.0336 10.1022 10.1022 10.1790 10.1790 10.7395 10.7395 10.7899 10.7899 11.0673 11.0673 11.1577 11.1577 11.7588 11.7588 11.8631 11.8631 11.8727 11.8727 12.1076 12.1076 12.4855 12.4855 12.7266 12.7266 12.8395 12.8395 12.9667 12.9667 13.5600 13.5600 13.6608 13.6608 14.3744 14.3744 14.5142 14.5142 15.2414 15.2414 15.7751 15.7751 16.9032 16.9032 17.3238 17.3238 17.6858 17.6858 17.7106 17.7106 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1250 0.3608-0.0501 ( 8008 PWs) bands (ev): -47.7251 -47.7251 -47.7251 -47.7251 -47.7105 -47.7105 -47.7105 -47.7105 -22.1425 -22.1425 -22.1424 -22.1424 -22.0912 -22.0912 -22.0911 -22.0911 -14.6703 -14.6703 -14.6702 -14.6702 -14.5710 -14.5710 -14.5710 -14.5710 -14.4266 -14.4266 -14.4265 -14.4265 -14.3161 -14.3161 -14.3160 -14.3160 -0.8568 -0.8568 -0.8557 -0.8557 1.2905 1.2905 1.3111 1.3111 2.4629 2.4629 2.5267 2.5267 3.2608 3.2608 3.3328 3.3328 4.1692 4.1692 4.2260 4.2260 6.0739 6.0739 6.0980 6.0980 7.5303 7.5303 7.5784 7.5784 7.8611 7.8611 7.9925 7.9925 8.2701 8.2701 8.3022 8.3022 8.9456 8.9456 9.0125 9.0125 9.1485 9.1485 9.3547 9.3547 9.8264 9.8264 9.9653 9.9653 10.2809 10.2809 10.3321 10.3321 10.5124 10.5124 10.6033 10.6033 10.9215 10.9215 11.0071 11.0071 11.6247 11.6247 11.6835 11.6835 11.9448 11.9448 12.0624 12.0624 12.3687 12.3687 12.5460 12.5460 12.9101 12.9101 13.0546 13.0546 14.6164 14.6164 14.6710 14.6710 15.6220 15.6220 15.6972 15.6972 16.1340 16.1340 16.2166 16.2166 16.3411 16.3411 16.6091 16.6091 17.2722 17.2722 17.4234 17.4234 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 0.4342 0.4342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1250 0.5052-0.0501 ( 7999 PWs) bands (ev): -47.7159 -47.7159 -47.7158 -47.7158 -47.7075 -47.7075 -47.7074 -47.7074 -22.1546 -22.1546 -22.1546 -22.1546 -22.1268 -22.1268 -22.1268 -22.1268 -14.7035 -14.7035 -14.7035 -14.7035 -14.6624 -14.6624 -14.6623 -14.6623 -14.4695 -14.4695 -14.4694 -14.4694 -14.3499 -14.3499 -14.3498 -14.3498 -0.0169 -0.0169 -0.0166 -0.0166 2.2745 2.2745 2.3215 2.3215 2.6239 2.6239 2.7051 2.7051 3.5018 3.5018 3.5921 3.5921 3.9462 3.9462 4.0322 4.0322 5.0215 5.0215 5.0841 5.0841 6.8592 6.8592 6.8962 6.8962 7.0868 7.0868 7.1665 7.1665 7.8855 7.8855 7.9279 7.9279 8.4849 8.4849 8.5626 8.5626 8.8353 8.8353 8.9994 8.9994 9.4665 9.4665 9.6626 9.6626 9.9892 9.9892 10.1606 10.1606 10.5379 10.5379 10.6578 10.6578 10.8565 10.8565 10.9561 10.9561 11.2399 11.2399 11.4272 11.4272 11.8242 11.8242 11.9309 11.9309 12.2604 12.2604 12.3598 12.3598 12.8855 12.8855 13.1265 13.1265 14.2936 14.2936 14.3946 14.3946 15.2462 15.2462 15.3143 15.3143 15.8050 15.8050 16.2054 16.2054 17.1781 17.1781 17.3740 17.3740 17.4880 17.4880 17.7345 17.7345 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 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0510 ev ! total energy = -655.09530658 Ry Harris-Foulkes estimate = -655.09530659 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.50541484 Ry hartree contribution = 142.87329429 Ry xc contribution = -229.13143001 Ry ewald contribution = -404.33131080 Ry smearing contrib. (-TS) = -0.00044521 Ry convergence has been achieved in 15 iterations Writing output data file Hf2Al3C5.save init_run : 7.85s CPU 8.05s WALL ( 1 calls) electrons : 269.12s CPU 271.72s WALL ( 1 calls) Called by init_run: wfcinit : 7.48s CPU 7.60s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 234.66s CPU 236.75s WALL ( 15 calls) sum_band : 31.98s CPU 32.39s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.11s WALL ( 16 calls) newd : 2.20s CPU 2.23s WALL ( 16 calls) mix_rho : 0.13s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.38s WALL ( 775 calls) cegterg : 229.66s CPU 231.53s WALL ( 375 calls) Called by sum_band: sum_band:bec : 4.97s CPU 4.94s WALL ( 375 calls) addusdens : 0.88s CPU 0.90s WALL ( 15 calls) Called by *egterg: h_psi : 129.14s CPU 130.85s WALL ( 1856 calls) s_psi : 15.78s CPU 15.84s WALL ( 1856 calls) g_psi : 0.06s CPU 0.09s WALL ( 1456 calls) cdiaghg : 70.66s CPU 70.95s WALL ( 1831 calls) cegterg:over : 8.34s CPU 8.37s WALL ( 1456 calls) cegterg:upda : 4.59s CPU 4.50s WALL ( 1456 calls) cegterg:last : 1.96s CPU 1.97s WALL ( 375 calls) cdiaghg:chol : 2.76s CPU 2.72s WALL ( 1831 calls) cdiaghg:inve : 2.18s CPU 2.12s WALL ( 1831 calls) cdiaghg:para : 4.90s CPU 5.05s WALL ( 3662 calls) Called by h_psi: h_psi:vloc : 102.93s CPU 104.57s WALL ( 1856 calls) h_psi:vnl : 26.04s CPU 26.14s WALL ( 1856 calls) add_vuspsi : 12.48s CPU 12.51s WALL ( 1856 calls) General routines calbec : 18.70s CPU 18.79s WALL ( 2231 calls) fft : 0.34s CPU 0.34s WALL ( 480 calls) ffts : 0.02s CPU 0.04s WALL ( 124 calls) fftw : 119.70s CPU 121.61s WALL ( 590732 calls) interpolate : 0.11s CPU 0.11s WALL ( 124 calls) Parallel routines fft_scatter : 93.40s CPU 95.17s WALL ( 591336 calls) PWSCF : 4m47.62s CPU 4m55.23s WALL This run was terminated on: 4:32:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=