Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 195 58 16 5965 960 150 Max 196 59 18 5968 975 151 Sum 14061 4189 1201 429521 69661 10845 bravais-lattice index = 14 lattice parameter (alat) = 16.5427 a.u. unit-cell volume = 1549.3567 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 220.00 number of Kohn-Sham states= 264 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.542661 celldm(2)= 1.000000 celldm(3)= 0.342244 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 0.342244 ) 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 2.921896 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) 8 Sym. Ops., with inversion, found (note: 8 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 [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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] 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 inv. 180 deg rotation - cart. axis [1,-1,0] 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.0000000 0.3246551), wk = 0.0246914 k( 3) = ( 0.0000000 0.0000000 0.6493102), wk = 0.0246914 k( 4) = ( 0.0000000 0.0000000 0.9739653), wk = 0.0246914 k( 5) = ( 0.0000000 0.0000000 1.2986204), wk = 0.0246914 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.3246551), wk = 0.0987654 k( 8) = ( 0.0000000 0.3333333 0.6493102), wk = 0.0987654 k( 9) = ( 0.0000000 0.3333333 0.9739653), wk = 0.0987654 k( 10) = ( 0.0000000 0.3333333 1.2986204), wk = 0.0987654 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0246914 k( 12) = ( 0.3333333 0.3333333 0.3246551), wk = 0.0493827 k( 13) = ( 0.3333333 0.3333333 0.6493102), wk = 0.0493827 k( 14) = ( 0.3333333 0.3333333 0.9739653), wk = 0.0493827 k( 15) = ( 0.3333333 0.3333333 1.2986204), wk = 0.0493827 k( 16) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0246914 k( 17) = ( -0.3333333 0.3333333 -0.3246551), wk = 0.0493827 k( 18) = ( -0.3333333 0.3333333 -0.6493102), wk = 0.0493827 k( 19) = ( -0.3333333 0.3333333 -0.9739653), wk = 0.0493827 k( 20) = ( -0.3333333 0.3333333 -1.2986204), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0123457 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0246914 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0246914 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0246914 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0987654 k( 8) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0987654 k( 9) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0987654 k( 10) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0987654 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0246914 k( 12) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0493827 k( 13) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0493827 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0493827 k( 15) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0493827 k( 16) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0246914 k( 17) = ( -0.3333333 0.3333333 -0.1111111), wk = 0.0493827 k( 18) = ( -0.3333333 0.3333333 -0.2222222), wk = 0.0493827 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0493827 k( 20) = ( -0.3333333 0.3333333 -0.4444444), wk = 0.0493827 Dense grid: 429521 G-vectors FFT dimensions: ( 135, 135, 45) Smooth grid: 69661 G-vectors FFT dimensions: ( 75, 75, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 254, 264) NL pseudopotentials 1.11 Mb ( 127, 572) Each V/rho on FFT grid 0.28 Mb ( 18225) Each G-vector array 0.05 Mb ( 5967) G-vector shells 0.02 Mb ( 2817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.09 Mb ( 254, 1056) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 4.61 Mb ( 572, 2, 264) Arrays for rho mixing 2.22 Mb ( 18225, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 219.98545, renormalised to 220.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 17.3 secs per-process dynamical memory: 87.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 58.4 secs total energy = -2389.62035351 Ry Harris-Foulkes estimate = -2394.30878672 Ry estimated scf accuracy < 5.64782951 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 4.5 total cpu time spent up to now is 125.2 secs total energy = -2382.19953596 Ry Harris-Foulkes estimate = -2421.28059735 Ry estimated scf accuracy < 247.97588028 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 5.3 total cpu time spent up to now is 199.9 secs total energy = -2392.24996644 Ry Harris-Foulkes estimate = -2394.49149530 Ry estimated scf accuracy < 10.85255029 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 4.4 total cpu time spent up to now is 254.0 secs total energy = -2392.87964721 Ry Harris-Foulkes estimate = -2394.34727176 Ry estimated scf accuracy < 12.79948043 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 3.0 total cpu time spent up to now is 290.6 secs total energy = -2393.49944775 Ry Harris-Foulkes estimate = -2393.56868779 Ry estimated scf accuracy < 0.68639622 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 6.8 total cpu time spent up to now is 363.9 secs total energy = -2393.67953230 Ry Harris-Foulkes estimate = -2393.72405393 Ry estimated scf accuracy < 0.26254553 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 401.9 secs total energy = -2393.68650797 Ry Harris-Foulkes estimate = -2393.69613533 Ry estimated scf accuracy < 0.13989686 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-05, avg # of iterations = 3.6 total cpu time spent up to now is 440.1 secs total energy = -2393.68123664 Ry Harris-Foulkes estimate = -2393.70254868 Ry estimated scf accuracy < 0.20226583 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-05, avg # of iterations = 4.9 total cpu time spent up to now is 487.0 secs total energy = -2393.69706742 Ry Harris-Foulkes estimate = -2393.70168698 Ry estimated scf accuracy < 0.06223356 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.83E-05, avg # of iterations = 9.0 total cpu time spent up to now is 548.8 secs total energy = -2393.69141576 Ry Harris-Foulkes estimate = -2393.70440023 Ry estimated scf accuracy < 0.10460642 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 2.5 total cpu time spent up to now is 583.9 secs total energy = -2393.69255457 Ry Harris-Foulkes estimate = -2393.69647007 Ry estimated scf accuracy < 0.04716238 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 3.1 total cpu time spent up to now is 622.9 secs total energy = -2393.69471669 Ry Harris-Foulkes estimate = -2393.69554278 Ry estimated scf accuracy < 0.01335070 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.07E-06, avg # of iterations = 10.4 total cpu time spent up to now is 689.0 secs total energy = -2393.69606905 Ry Harris-Foulkes estimate = -2393.69619682 Ry estimated scf accuracy < 0.00081227 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 3.69E-07, avg # of iterations = 9.5 total cpu time spent up to now is 770.0 secs total energy = -2393.69628994 Ry Harris-Foulkes estimate = -2393.69631749 Ry estimated scf accuracy < 0.00025959 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.8 total cpu time spent up to now is 805.7 secs total energy = -2393.69630087 Ry Harris-Foulkes estimate = -2393.69630667 Ry estimated scf accuracy < 0.00007504 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 3.7 total cpu time spent up to now is 849.6 secs total energy = -2393.69630684 Ry Harris-Foulkes estimate = -2393.69630834 Ry estimated scf accuracy < 0.00001810 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-09, avg # of iterations = 3.9 total cpu time spent up to now is 890.3 secs total energy = -2393.69630663 Ry Harris-Foulkes estimate = -2393.69630844 Ry estimated scf accuracy < 0.00000864 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 4.8 total cpu time spent up to now is 944.0 secs total energy = -2393.69630656 Ry Harris-Foulkes estimate = -2393.69631011 Ry estimated scf accuracy < 0.00004011 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 3.5 total cpu time spent up to now is 984.8 secs total energy = -2393.69630827 Ry Harris-Foulkes estimate = -2393.69630831 Ry estimated scf accuracy < 0.00000042 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 5.3 total cpu time spent up to now is 1051.3 secs total energy = -2393.69630854 Ry Harris-Foulkes estimate = -2393.69630860 Ry estimated scf accuracy < 0.00000051 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.9 total cpu time spent up to now is 1085.6 secs total energy = -2393.69630854 Ry Harris-Foulkes estimate = -2393.69630856 Ry estimated scf accuracy < 0.00000029 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1121.0 secs total energy = -2393.69630854 Ry Harris-Foulkes estimate = -2393.69630856 Ry estimated scf accuracy < 0.00000010 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1170.1 secs total energy = -2393.69630855 Ry Harris-Foulkes estimate = -2393.69630857 Ry estimated scf accuracy < 0.00000013 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1200.4 secs total energy = -2393.69630856 Ry Harris-Foulkes estimate = -2393.69630856 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1239.3 secs total energy = -2393.69630856 Ry Harris-Foulkes estimate = -2393.69630856 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-12, avg # of iterations = 3.4 total cpu time spent up to now is 1275.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8677 PWs) bands (ev): -47.9195 -47.9195 -47.9157 -47.9157 -47.9016 -47.9016 -47.9015 -47.9015 -47.3835 -47.3835 -47.3569 -47.3569 -47.3569 -47.3569 -47.3387 -47.3387 -47.2243 -47.2243 -47.1540 -47.1540 -47.1540 -47.1540 -47.0969 -47.0969 -47.0937 -47.0937 -47.0562 -47.0562 -47.0562 -47.0562 -47.0156 -47.0156 -22.3465 -22.3465 -22.3262 -22.3262 -22.2932 -22.2932 -22.2747 -22.2747 -21.9186 -21.9186 -21.8781 -21.8781 -21.8722 -21.8722 -21.8371 -21.8371 -21.7815 -21.7815 -21.7180 -21.7180 -21.6967 -21.6967 -21.5661 -21.5661 -21.5608 -21.5608 -21.5418 -21.5418 -21.5136 -21.5136 -21.4957 -21.4957 -21.4791 -21.4791 -21.4637 -21.4637 -21.4151 -21.4151 -21.3862 -21.3862 -21.3826 -21.3826 -21.3668 -21.3668 -21.3515 -21.3515 -21.3032 -21.3032 -21.0448 -21.0448 -21.0369 -21.0369 -21.0246 -21.0246 -21.0085 -21.0085 -21.0001 -21.0001 -20.9935 -20.9935 -20.9797 -20.9797 -20.9380 -20.9380 -20.7720 -20.7720 -20.7532 -20.7532 -20.7455 -20.7455 -20.7410 -20.7410 -20.7038 -20.7038 -20.6718 -20.6718 -20.6637 -20.6637 -20.6313 -20.6313 -20.5089 -20.5089 -20.5075 -20.5075 -20.5054 -20.5054 -20.4774 -20.4774 -20.4076 -20.4076 -20.3550 -20.3550 -20.3307 -20.3307 -20.3241 -20.3241 -4.5824 -4.5824 -4.5641 -4.5641 8.7747 8.7747 8.7783 8.7783 8.9946 8.9946 8.9975 8.9975 9.8006 9.8006 9.8367 9.8367 10.3670 10.3670 11.9456 11.9456 12.6108 12.6108 12.6111 12.6111 12.8865 12.8865 13.3280 13.3280 13.3305 13.3305 13.4082 13.4082 13.5800 13.5800 13.6143 13.6143 13.7174 13.7174 13.7178 13.7178 13.9443 13.9443 13.9971 13.9971 14.4593 14.4593 14.4617 14.4617 14.5019 14.5019 14.7598 14.7598 14.7635 14.7635 14.8047 14.8047 15.3375 15.3375 15.3537 15.3537 15.4607 15.4607 15.6629 15.6629 15.6655 15.6655 15.6986 15.6986 15.7383 15.7383 15.7452 15.7452 15.7717 15.7717 16.1552 16.1552 16.1594 16.1594 16.2083 16.2083 16.2115 16.2115 16.2382 16.2382 16.4644 16.4644 16.6365 16.6365 16.6433 16.6433 16.6541 16.6541 16.7741 16.7741 16.7997 16.7997 16.8235 16.8235 17.0911 17.0911 17.1965 17.1965 17.2002 17.2002 17.2503 17.2503 17.3204 17.3204 17.3631 17.3631 17.4176 17.4176 17.4944 17.4944 17.4996 17.4996 17.8448 17.8448 17.9259 17.9259 17.9948 17.9948 17.9993 17.9993 18.0105 18.0105 18.0267 18.0267 18.3190 18.3190 18.3780 18.4217 18.4218 18.4310 18.4320 18.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8881 0.8881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3247 ( 8729 PWs) bands (ev): -47.9170 -47.9170 -47.9136 -47.9136 -47.8995 -47.8995 -47.8994 -47.8994 -47.3721 -47.3721 -47.3472 -47.3472 -47.3472 -47.3472 -47.3304 -47.3304 -47.2185 -47.2185 -47.1521 -47.1521 -47.1521 -47.1521 -47.1014 -47.1014 -47.0957 -47.0957 -47.0626 -47.0626 -47.0625 -47.0625 -47.0244 -47.0244 -22.3481 -22.3481 -22.3296 -22.3296 -22.2978 -22.2978 -22.2813 -22.2813 -21.9126 -21.9126 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13.4988 13.5537 13.5537 13.6798 13.6798 13.7286 13.7286 13.8369 13.8369 13.8377 13.8377 14.1288 14.1288 14.2358 14.2358 14.4099 14.4099 14.4110 14.4110 14.5406 14.5406 14.7710 14.7710 14.7741 14.7741 14.9207 14.9207 15.2796 15.2796 15.2960 15.2960 15.3590 15.3590 15.5525 15.5525 15.5526 15.5526 15.5562 15.5562 15.5789 15.5789 15.5947 15.5947 15.8263 15.8263 15.8309 15.8309 15.9763 15.9763 16.0035 16.0035 16.1529 16.1529 16.1556 16.1556 16.3785 16.3785 16.4072 16.4072 16.4211 16.4211 16.5713 16.5713 16.7462 16.7462 16.7564 16.7564 16.7572 16.7572 16.7980 16.7980 16.9747 16.9747 17.2970 17.2970 17.3013 17.3013 17.5617 17.5617 17.5835 17.5835 17.5912 17.5912 17.6157 17.6157 17.6593 17.6593 17.6635 17.6635 18.0032 18.0032 18.0201 18.0201 18.0944 18.0944 18.1104 18.1104 18.2861 18.2861 18.2882 18.2882 18.3027 18.3027 18.3406 18.3406 18.4417 18.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9981 0.9981 0.9948 0.9948 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6493 ( 8697 PWs) bands (ev): -47.9107 -47.9107 -47.9082 -47.9082 -47.8940 -47.8940 -47.8940 -47.8940 -47.3400 -47.3400 -47.3202 -47.3202 -47.3202 -47.3202 -47.3073 -47.3073 -47.2023 -47.2023 -47.1472 -47.1472 -47.1471 -47.1471 -47.1145 -47.1145 -47.1022 -47.1022 -47.0811 -47.0811 -47.0811 -47.0811 -47.0501 -47.0501 -22.3542 -22.3542 -22.3399 -22.3399 -22.3120 -22.3120 -22.3009 -22.3009 -21.8991 -21.8991 -21.8755 -21.8755 -21.8696 -21.8696 -21.8624 -21.8624 -21.7838 -21.7838 -21.7285 -21.7285 -21.7160 -21.7160 -21.6901 -21.6901 -21.6289 -21.6289 -21.5957 -21.5957 -21.5800 -21.5800 -21.5387 -21.5387 -21.5182 -21.5182 -21.4894 -21.4894 -21.4523 -21.4523 -21.4032 -21.4032 -21.3927 -21.3927 -21.3916 -21.3916 -21.3566 -21.3566 -21.3518 -21.3518 -21.1569 -21.1569 -21.1194 -21.1194 -21.0712 -21.0712 -21.0520 -21.0520 -20.9739 -20.9739 -20.9719 -20.9719 -20.9160 -20.9160 -20.8958 -20.8958 -20.8209 -20.8209 -20.8041 -20.8041 -20.7295 -20.7295 -20.7253 -20.7253 -20.6926 -20.6926 -20.6374 -20.6374 -20.6171 -20.6171 -20.5969 -20.5969 -20.5557 -20.5557 -20.5554 -20.5554 -20.4694 -20.4694 -20.4489 -20.4489 -20.4320 -20.4320 -20.4117 -20.4117 -20.3649 -20.3649 -20.3457 -20.3457 -4.4922 -4.4922 -4.4789 -4.4789 9.0845 9.0845 9.0922 9.0922 9.1117 9.1117 9.1198 9.1198 9.1841 9.1841 9.1902 9.1902 11.3966 11.3966 12.6739 12.6739 13.1957 13.1957 13.1958 13.1958 13.5718 13.5718 13.7086 13.7086 13.7088 13.7088 13.7867 13.7867 13.8119 13.8119 14.0967 14.0967 14.0995 14.0995 14.1260 14.1260 14.5034 14.5034 14.5089 14.5089 14.5695 14.5695 14.6298 14.6298 14.8205 14.8205 14.9134 14.9134 14.9167 14.9167 14.9636 14.9636 15.2436 15.2436 15.2866 15.2866 15.3034 15.3034 15.3250 15.3250 15.3259 15.3259 15.3574 15.3574 15.3942 15.3942 15.5192 15.5192 15.5270 15.5270 15.5465 15.5465 15.5534 15.5534 15.8698 15.8698 15.8737 15.8737 15.8812 15.8812 15.9642 15.9642 16.0607 16.0607 16.0623 16.0623 16.4187 16.4187 16.4652 16.4652 16.5619 16.5619 16.5799 16.5799 16.8631 16.8631 16.9707 16.9707 17.0866 17.0866 17.1977 17.1977 17.4253 17.4253 17.4341 17.4341 17.7249 17.7249 17.9361 17.9361 17.9410 17.9410 18.0342 18.0342 18.0450 18.0450 18.0781 18.0781 18.0947 18.0947 18.2875 18.2875 18.3961 18.3961 18.4051 18.4051 18.4666 18.4666 18.5087 18.5087 18.6209 18.6212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.8824 0.8824 0.0061 0.0061 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9740 ( 8700 PWs) bands (ev): -47.9035 -47.9035 -47.9021 -47.9021 -47.8879 -47.8879 -47.8878 -47.8878 -47.2939 -47.2939 -47.2822 -47.2822 -47.2822 -47.2822 -47.2752 -47.2752 -47.1794 -47.1794 -47.1416 -47.1416 -47.1416 -47.1416 -47.1346 -47.1346 -47.1140 -47.1140 -47.1094 -47.1094 -47.1093 -47.1093 -47.0896 -47.0896 -22.3649 -22.3649 -22.3548 -22.3548 -22.3332 -22.3332 -22.3285 -22.3285 -21.9017 -21.9017 -21.8892 -21.8892 -21.8820 -21.8820 -21.8548 -21.8548 -21.7864 -21.7864 -21.7597 -21.7597 -21.7509 -21.7509 -21.7242 -21.7242 -21.6984 -21.6984 -21.6677 -21.6677 -21.6528 -21.6528 -21.5636 -21.5636 -21.5390 -21.5390 -21.5053 -21.5053 -21.4665 -21.4665 -21.4599 -21.4599 -21.4035 -21.4035 -21.3914 -21.3914 -21.3667 -21.3667 -21.3587 -21.3587 -21.1540 -21.1540 -21.1089 -21.1089 -21.0853 -21.0853 -21.0374 -21.0374 -21.0039 -21.0039 -20.9962 -20.9962 -20.9290 -20.9290 -20.8965 -20.8965 -20.8271 -20.8271 -20.8198 -20.8198 -20.7825 -20.7825 -20.7181 -20.7181 -20.6528 -20.6528 -20.6102 -20.6102 -20.6024 -20.6024 -20.5986 -20.5986 -20.5761 -20.5761 -20.5464 -20.5464 -20.4754 -20.4754 -20.4668 -20.4668 -20.4586 -20.4586 -20.4198 -20.4198 -20.3884 -20.3884 -20.3655 -20.3655 -4.4195 -4.4195 -4.4111 -4.4111 8.6843 8.6843 8.6928 8.6928 9.2611 9.2611 9.2654 9.2654 9.3599 9.3599 9.3638 9.3638 12.3147 12.3147 13.2997 13.2997 13.5258 13.5258 13.5272 13.5272 13.7439 13.7439 13.7445 13.7445 13.7459 13.7459 13.9030 13.9030 14.1455 14.1455 14.4008 14.4008 14.4031 14.4031 14.4588 14.4588 14.6261 14.6261 14.7084 14.7084 14.7131 14.7131 14.7445 14.7445 14.7499 14.7499 15.1446 15.1446 15.1446 15.1446 15.1519 15.1519 15.1691 15.1691 15.1848 15.1848 15.1872 15.1872 15.2943 15.2943 15.3082 15.3082 15.3724 15.3724 15.3977 15.3977 15.4336 15.4336 15.4341 15.4341 15.4914 15.4914 15.5713 15.5713 15.6852 15.6852 15.6884 15.6884 15.7641 15.7641 15.8874 15.8874 15.9810 15.9810 15.9845 15.9845 16.0732 16.0732 16.3315 16.3315 16.5692 16.5692 16.7411 16.7411 16.7606 16.7606 17.1680 17.1680 17.3196 17.3196 17.3747 17.3747 17.3875 17.3875 17.6772 17.6772 17.7613 17.7613 17.7719 17.7719 17.8267 17.8267 18.0302 18.0302 18.1480 18.1480 18.2840 18.2840 18.2900 18.2900 18.4175 18.4175 18.4388 18.4388 18.5446 18.5446 18.6469 18.6469 18.6569 18.6569 18.7335 18.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.2986 ( 8688 PWs) bands (ev): -47.8987 -47.8987 -47.8982 -47.8982 -47.8839 -47.8839 -47.8838 -47.8838 -47.2500 -47.2500 -47.2473 -47.2473 -47.2473 -47.2473 -47.2459 -47.2459 -47.1544 -47.1544 -47.1516 -47.1516 -47.1386 -47.1386 -47.1386 -47.1386 -47.1372 -47.1372 -47.1372 -47.1372 -47.1335 -47.1335 -47.1317 -47.1317 -22.3719 -22.3719 -22.3676 -22.3676 -22.3502 -22.3502 -22.3498 -22.3498 -21.9122 -21.9122 -21.9029 -21.9029 -21.8809 -21.8809 -21.8748 -21.8748 -21.7767 -21.7767 -21.7710 -21.7710 -21.7496 -21.7496 -21.7383 -21.7383 -21.7270 -21.7270 -21.7253 -21.7253 -21.7206 -21.7206 -21.6476 -21.6476 -21.5261 -21.5261 -21.5035 -21.5035 -21.4920 -21.4920 -21.4785 -21.4785 -21.3972 -21.3972 -21.3927 -21.3927 -21.3679 -21.3679 -21.3613 -21.3613 -21.1078 -21.1078 -21.0872 -21.0872 -21.0528 -21.0528 -21.0456 -21.0456 -21.0357 -21.0357 -21.0009 -21.0009 -20.9775 -20.9775 -20.9392 -20.9392 -20.8164 -20.8164 -20.8118 -20.8118 -20.7839 -20.7839 -20.7292 -20.7292 -20.6572 -20.6572 -20.6309 -20.6309 -20.6178 -20.6178 -20.6077 -20.6077 -20.5447 -20.5447 -20.5227 -20.5227 -20.4995 -20.4995 -20.4879 -20.4879 -20.4303 -20.4303 -20.4167 -20.4167 -20.4107 -20.4107 -20.3945 -20.3945 -4.3714 -4.3714 -4.3686 -4.3686 8.4391 8.4391 8.4448 8.4448 9.3559 9.3559 9.3571 9.3571 9.4594 9.4594 9.4605 9.4605 13.1427 13.1427 13.4536 13.4536 13.4544 13.4544 13.5842 13.5842 13.7986 13.7986 13.9637 13.9637 13.9642 13.9642 14.1562 14.1562 14.2181 14.2181 14.3142 14.3142 14.5273 14.5273 14.5324 14.5324 14.5783 14.5783 14.6228 14.6228 14.7974 14.7974 14.8353 14.8353 14.8361 14.8361 14.9173 14.9173 14.9852 14.9852 15.0120 15.0120 15.0651 15.0651 15.0694 15.0694 15.1828 15.1828 15.2647 15.2647 15.2940 15.2940 15.2943 15.2943 15.3554 15.3554 15.4749 15.4749 15.5071 15.5071 15.5083 15.5083 15.6734 15.6734 15.6734 15.6734 15.8665 15.8665 15.9880 15.9880 16.0685 16.0685 16.0839 16.0839 16.0874 16.0874 16.1644 16.1644 16.6510 16.6510 16.6522 16.6522 17.0506 17.0506 17.0552 17.0552 17.5121 17.5121 17.5182 17.5182 17.7385 17.7385 17.7615 17.7615 17.8262 17.8262 17.8300 17.8300 17.8398 17.8398 18.0265 18.0265 18.1801 18.1801 18.2054 18.2054 18.2636 18.2636 18.2982 18.2982 18.4817 18.4817 18.4837 18.4837 18.5665 18.5665 18.5857 18.5857 18.7255 18.7256 18.7321 18.7324 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 8682 PWs) bands (ev): -47.9185 -47.9185 -47.9166 -47.9166 -47.9016 -47.9016 -47.9015 -47.9015 -47.3781 -47.3781 -47.3651 -47.3651 -47.3529 -47.3529 -47.3438 -47.3438 -47.2084 -47.2084 -47.1753 -47.1753 -47.1419 -47.1419 -47.1142 -47.1142 -47.0818 -47.0818 -47.0632 -47.0632 -47.0401 -47.0401 -47.0221 -47.0221 -22.3413 -22.3413 -22.3313 -22.3313 -22.2878 -22.2878 -22.2786 -22.2786 -21.9063 -21.9063 -21.8847 -21.8847 -21.8660 -21.8660 -21.8501 -21.8501 -21.7687 -21.7687 -21.7337 -21.7337 -21.6859 -21.6859 -21.6283 -21.6283 -21.5503 -21.5503 -21.5364 -21.5364 -21.5001 -21.5001 -21.4842 -21.4842 -21.4723 -21.4723 -21.4595 -21.4595 -21.4011 -21.4011 -21.3892 -21.3892 -21.3757 -21.3757 -21.3658 -21.3658 -21.3514 -21.3514 -21.3223 -21.3223 -21.0430 -21.0430 -21.0367 -21.0367 -21.0208 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16.1816 16.1816 16.2288 16.2288 16.2629 16.2629 16.5428 16.5428 16.6777 16.6777 16.7094 16.7094 16.8039 16.8039 16.8129 16.8129 16.8225 16.8225 16.9680 16.9680 16.9794 16.9794 17.0327 17.0327 17.0497 17.0497 17.2064 17.2064 17.2289 17.2289 17.3559 17.3559 17.4799 17.4799 17.5035 17.5035 17.5926 17.5926 17.6751 17.6751 17.8401 17.8401 17.9339 17.9339 18.1192 18.1192 18.1584 18.1584 18.1724 18.1724 18.2013 18.2013 18.2848 18.2848 18.3307 18.3307 18.3428 18.3428 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3247 ( 8713 PWs) bands (ev): -47.9161 -47.9161 -47.9144 -47.9144 -47.8994 -47.8994 -47.8994 -47.8994 -47.3670 -47.3670 -47.3549 -47.3549 -47.3435 -47.3435 -47.3351 -47.3351 -47.2036 -47.2036 -47.1725 -47.1725 -47.1409 -47.1409 -47.1152 -47.1152 -47.0868 -47.0868 -47.0692 -47.0692 -47.0472 -47.0472 -47.0305 -47.0305 -22.3435 -22.3435 -22.3342 -22.3342 -22.2932 -22.2932 -22.2850 -22.2850 -21.9021 -21.9021 -21.8821 -21.8821 -21.8662 -21.8662 -21.8557 -21.8557 -21.7714 -21.7714 -21.7329 -21.7329 -21.6931 -21.6931 -21.6367 -21.6367 -21.5867 -21.5867 -21.5440 -21.5440 -21.5175 -21.5175 -21.5053 -21.5053 -21.4910 -21.4910 -21.4630 -21.4630 -21.4130 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15.3936 15.3936 15.4811 15.4811 15.5326 15.5326 15.5351 15.5351 15.6035 15.6035 15.7129 15.7129 15.7597 15.7597 15.7869 15.7869 15.9121 15.9121 16.0138 16.0138 16.0790 16.0790 16.1895 16.1895 16.3104 16.3104 16.4502 16.4502 16.5467 16.5467 16.6072 16.6072 16.7367 16.7367 16.7493 16.7493 16.9320 16.9320 17.0197 17.0197 17.0532 17.0532 17.1712 17.1712 17.3948 17.3948 17.4119 17.4119 17.4734 17.4734 17.5166 17.5166 17.5238 17.5238 17.6194 17.6194 17.6880 17.6880 17.8570 17.8570 17.9143 17.9143 18.0862 18.0862 18.0885 18.0885 18.1982 18.1982 18.3331 18.3331 18.3516 18.3516 18.4330 18.4330 18.4410 18.4410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9576 0.9576 0.0184 0.0184 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6493 ( 8694 PWs) bands (ev): -47.9100 -47.9100 -47.9088 -47.9088 -47.8940 -47.8940 -47.8940 -47.8940 -47.3358 -47.3358 -47.3261 -47.3261 -47.3173 -47.3173 -47.3109 -47.3109 -47.1906 -47.1906 -47.1651 -47.1651 -47.1386 -47.1386 -47.1184 -47.1184 -47.1012 -47.1012 -47.0865 -47.0865 -47.0680 -47.0680 -47.0549 -47.0549 -22.3511 -22.3511 -22.3434 -22.3434 -22.3096 -22.3096 -22.3034 -22.3034 -21.8936 -21.8936 -21.8813 -21.8813 -21.8702 -21.8702 -21.8661 -21.8661 -21.7805 -21.7805 -21.7391 -21.7391 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14.2992 14.4062 14.4062 14.4824 14.4824 14.6332 14.6332 14.8542 14.8542 14.8571 14.8571 14.9686 14.9686 15.1338 15.1338 15.1875 15.1875 15.2151 15.2151 15.2646 15.2646 15.3064 15.3064 15.3166 15.3166 15.3282 15.3282 15.4157 15.4157 15.4249 15.4249 15.5590 15.5590 15.6055 15.6055 15.6789 15.6789 15.7426 15.7426 15.8972 15.8972 15.9165 15.9165 16.0547 16.0547 16.0589 16.0589 16.1720 16.1720 16.2034 16.2034 16.4533 16.4533 16.4657 16.4657 16.9084 16.9084 16.9565 16.9565 17.1759 17.1759 17.2535 17.2535 17.2764 17.2764 17.3466 17.3466 17.4194 17.4194 17.5860 17.5860 17.6575 17.6575 17.7661 17.7661 17.7826 17.7826 17.8478 17.8478 17.9798 17.9798 18.1402 18.1402 18.2537 18.2537 18.3510 18.3510 18.4500 18.4500 18.4649 18.4650 18.5056 18.5056 18.6005 18.6005 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9472 0.9472 0.8787 0.8787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.9740 ( 8715 PWs) bands (ev): -47.9031 -47.9031 -47.9024 -47.9024 -47.8879 -47.8879 -47.8878 -47.8878 -47.2913 -47.2913 -47.2855 -47.2855 -47.2806 -47.2806 -47.2771 -47.2771 -47.1725 -47.1725 -47.1565 -47.1565 -47.1369 -47.1369 -47.1254 -47.1254 -47.1225 -47.1225 -47.1127 -47.1127 -47.0998 -47.0998 -47.0922 -47.0922 -22.3626 -22.3626 -22.3568 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13.5576 13.5576 13.6903 13.6903 13.7187 13.7187 13.9351 13.9351 14.0479 14.0479 14.1990 14.1990 14.2706 14.2706 14.4255 14.4255 14.4545 14.4545 14.5495 14.5495 14.6757 14.6757 14.6995 14.6995 14.8065 14.8065 14.8170 14.8170 14.9680 14.9680 15.0513 15.0513 15.1265 15.1265 15.1311 15.1311 15.1451 15.1451 15.3134 15.3134 15.3542 15.3542 15.4057 15.4057 15.4199 15.4199 15.4590 15.4590 15.5004 15.5004 15.5216 15.5216 15.5775 15.5775 15.6600 15.6600 15.6792 15.6792 15.7348 15.7348 15.8075 15.8075 15.9529 15.9529 15.9788 15.9788 16.0351 16.0351 16.1110 16.1110 16.2557 16.2557 16.3920 16.3920 16.5088 16.5088 16.9312 16.9312 17.0601 17.0601 17.1864 17.1864 17.2037 17.2037 17.4519 17.4519 17.6783 17.6783 17.7211 17.7211 17.8161 17.8161 17.8910 17.8910 17.9030 17.9030 18.1643 18.1643 18.1840 18.1840 18.2940 18.2940 18.3867 18.3867 18.4046 18.4046 18.4986 18.4986 18.5112 18.5112 18.6545 18.6545 18.6992 18.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2336 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 1.2986 ( 8701 PWs) bands (ev): -47.8986 -47.8986 -47.8983 -47.8983 -47.8839 -47.8839 -47.8838 -47.8838 -47.2494 -47.2494 -47.2480 -47.2480 -47.2470 -47.2470 -47.2463 -47.2463 -47.1537 -47.1537 -47.1523 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-4.3693 -4.3693 8.4373 8.4373 8.4403 8.4403 9.3602 9.3602 9.3614 9.3614 9.4598 9.4598 9.4604 9.4604 13.2510 13.2510 13.4893 13.4893 13.5631 13.5631 13.5895 13.5895 13.7149 13.7149 13.8321 13.8321 13.8950 13.8950 13.9964 13.9964 14.2226 14.2226 14.2691 14.2691 14.2862 14.2862 14.4911 14.4911 14.6008 14.6008 14.6998 14.6998 14.7319 14.7319 14.8233 14.8233 14.8534 14.8534 14.9023 14.9023 14.9678 14.9678 15.0641 15.0641 15.1132 15.1132 15.1900 15.1900 15.2949 15.2949 15.3546 15.3546 15.3700 15.3700 15.3730 15.3730 15.3948 15.3948 15.4319 15.4319 15.5506 15.5506 15.5911 15.5911 15.7419 15.7419 15.7540 15.7540 15.9106 15.9106 15.9702 15.9702 16.0980 16.0980 16.1114 16.1114 16.2919 16.2919 16.3014 16.3014 16.5817 16.5817 16.5932 16.5932 16.8977 16.8977 16.9275 16.9275 17.0854 17.0854 17.1263 17.1263 17.6053 17.6053 17.6429 17.6429 17.9132 17.9132 17.9207 17.9207 17.9630 17.9630 18.0096 18.0096 18.1078 18.1078 18.1437 18.1437 18.2185 18.2185 18.2927 18.2927 18.4380 18.4380 18.4734 18.4734 18.6570 18.6570 18.6878 18.6878 18.7667 18.7667 18.7778 18.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-20.5155 -20.5107 -20.5107 -20.4982 -20.4982 -20.4926 -20.4926 -20.3768 -20.3768 -20.3631 -20.3631 -20.3382 -20.3382 -20.3380 -20.3380 -4.5755 -4.5755 -4.5709 -4.5709 8.7476 8.7476 8.7755 8.7755 8.9645 8.9645 9.0041 9.0041 9.8143 9.8143 9.8233 9.8233 10.9669 10.9669 11.4957 11.4957 11.9526 11.9526 12.3187 12.3187 13.2951 13.2951 13.3247 13.3247 13.4166 13.4166 13.5387 13.5387 13.6272 13.6272 13.7398 13.7398 13.7815 13.7815 13.9083 13.9083 13.9537 13.9537 13.9957 13.9957 14.0607 14.0607 14.0948 14.0948 14.6797 14.6797 14.8110 14.8110 14.8142 14.8142 15.0961 15.0961 15.1071 15.1071 15.4727 15.4727 15.4751 15.4751 15.5639 15.5639 15.6744 15.6744 15.7234 15.7234 15.8474 15.8474 15.9163 15.9163 15.9195 15.9195 16.0589 16.0589 16.0945 16.0945 16.1631 16.1631 16.2544 16.2544 16.4476 16.4476 16.4523 16.4523 16.4773 16.4773 16.5096 16.5096 16.6987 16.6987 16.7888 16.7888 16.8408 16.8408 16.9216 16.9216 16.9681 16.9681 17.0173 17.0173 17.0279 17.0279 17.2309 17.2309 17.2635 17.2635 17.4244 17.4244 17.4668 17.4668 17.4683 17.4683 17.7041 17.7041 17.8293 17.8293 17.8314 17.8314 17.9791 17.9791 18.0255 18.0255 18.1340 18.1340 18.1788 18.1788 18.2916 18.2916 18.3323 18.3323 18.3972 18.3972 18.4299 18.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9648 0.9648 0.9509 0.9509 0.7550 0.7550 0.2222 0.2222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3247 ( 8713 PWs) bands (ev): -47.9157 -47.9157 -47.9148 -47.9148 -47.8995 -47.8995 -47.8994 -47.8994 -47.3626 -47.3626 -47.3540 -47.3540 -47.3468 -47.3468 -47.3401 -47.3401 -47.1905 -47.1905 -47.1677 -47.1677 -47.1521 -47.1521 -47.1320 -47.1320 -47.0744 -47.0744 -47.0625 -47.0625 -47.0474 -47.0474 -47.0361 -47.0361 -22.3405 -22.3405 -22.3357 -22.3357 -22.2916 -22.2916 -22.2873 -22.2873 -21.8933 -21.8933 -21.8804 -21.8804 -21.8688 -21.8688 -21.8629 -21.8629 -21.7607 -21.7607 -21.7289 -21.7289 -21.7083 -21.7083 -21.6714 -21.6714 -21.5656 -21.5656 -21.5415 -21.5415 -21.5200 -21.5200 -21.5075 -21.5075 -21.4729 -21.4729 -21.4521 -21.4521 -21.4092 -21.4092 -21.3912 -21.3912 -21.3881 -21.3881 -21.3769 -21.3769 -21.3501 -21.3501 -21.3440 -21.3440 -21.0948 -21.0948 -21.0876 -21.0876 -21.0528 -21.0528 -21.0369 -21.0369 -20.9749 -20.9749 -20.9701 -20.9701 -20.9377 -20.9377 -20.9338 -20.9338 -20.7812 -20.7812 -20.7682 -20.7682 -20.7591 -20.7591 -20.7343 -20.7343 -20.6691 -20.6691 -20.6578 -20.6578 -20.6264 -20.6264 -20.6160 -20.6160 -20.5651 -20.5651 -20.5476 -20.5476 -20.4573 -20.4573 -20.4555 -20.4555 -20.4116 -20.4116 -20.3998 -20.3998 -20.3335 -20.3335 -20.3305 -20.3305 -4.5503 -4.5503 -4.5461 -4.5461 8.8462 8.8462 8.8736 8.8736 9.0183 9.0183 9.0576 9.0576 9.5888 9.5888 9.5947 9.5947 11.2078 11.2078 11.6769 11.6769 12.1822 12.1822 12.5070 12.5070 13.4761 13.4761 13.5154 13.5154 13.5959 13.5959 13.7323 13.7323 13.7828 13.7828 13.8640 13.8640 13.8914 13.8914 14.0707 14.0707 14.0909 14.0909 14.1235 14.1235 14.1558 14.1558 14.1602 14.1602 14.7260 14.7260 14.7277 14.7277 14.8988 14.8988 15.0009 15.0009 15.0290 15.0290 15.2721 15.2721 15.4073 15.4073 15.4467 15.4467 15.5352 15.5352 15.5646 15.5646 15.7099 15.7099 15.7893 15.7893 15.8042 15.8042 15.8778 15.8778 15.9643 15.9643 15.9817 15.9817 16.2106 16.2106 16.2176 16.2176 16.2851 16.2851 16.3056 16.3056 16.5110 16.5110 16.5811 16.5811 16.6900 16.6900 16.8575 16.8575 16.9630 16.9630 17.0726 17.0726 17.1058 17.1058 17.2417 17.2417 17.2631 17.2631 17.4277 17.4277 17.4585 17.4585 17.5420 17.5420 17.5490 17.5490 17.7281 17.7281 17.7615 17.7615 17.7875 17.7875 17.7953 17.7953 17.9769 17.9769 18.1046 18.1046 18.1231 18.1231 18.1536 18.1536 18.3117 18.3117 18.4107 18.4107 18.5005 18.5005 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6493 ( 8674 PWs) bands (ev): -47.9097 -47.9097 -47.9091 -47.9091 -47.8941 -47.8941 -47.8940 -47.8940 -47.3322 -47.3322 -47.3253 -47.3253 -47.3199 -47.3199 -47.3147 -47.3147 -47.1804 -47.1804 -47.1627 -47.1627 -47.1472 -47.1472 -47.1320 -47.1320 -47.0906 -47.0906 -47.0811 -47.0811 -47.0679 -47.0679 -47.0591 -47.0591 -22.3491 -22.3491 -22.3450 -22.3450 -22.3086 -22.3086 -22.3052 -22.3052 -21.8902 -21.8902 -21.8835 -21.8835 -21.8715 -21.8715 -21.8691 -21.8691 -21.7726 -21.7726 -21.7461 -21.7461 -21.7134 -21.7134 -21.6958 -21.6958 -21.6264 -21.6264 -21.6038 -21.6038 -21.5511 -21.5511 -21.5339 -21.5339 -21.5087 -21.5087 -21.4929 -21.4929 -21.4402 -21.4402 -21.4238 -21.4238 -21.3966 -21.3966 -21.3923 -21.3923 -21.3502 -21.3502 -21.3490 -21.3490 -21.1492 -21.1492 -21.1256 -21.1256 -21.0771 -21.0771 -21.0677 -21.0677 -20.9672 -20.9672 -20.9586 -20.9586 -20.9218 -20.9218 -20.9153 -20.9153 -20.7958 -20.7958 -20.7820 -20.7820 -20.7654 -20.7654 -20.7392 -20.7392 -20.6772 -20.6772 -20.6647 -20.6647 -20.6099 -20.6099 -20.5934 -20.5934 -20.5492 -20.5492 -20.5425 -20.5425 -20.4680 -20.4680 -20.4574 -20.4574 -20.4316 -20.4316 -20.4186 -20.4186 -20.3536 -20.3536 -20.3462 -20.3462 -4.4872 -4.4872 -4.4839 -4.4839 9.0450 9.0450 9.0654 9.0654 9.1167 9.1167 9.1417 9.1417 9.1991 9.1991 9.2032 9.2032 11.8046 11.8046 12.1683 12.1683 12.7266 12.7266 12.9408 12.9408 13.8725 13.8725 13.9281 13.9281 13.9343 13.9343 14.0226 14.0226 14.0716 14.0716 14.0857 14.0857 14.1800 14.1800 14.2043 14.2043 14.3292 14.3292 14.4854 14.4854 14.4871 14.4871 14.5301 14.5301 14.7760 14.7760 14.8376 14.8376 14.8510 14.8510 15.0482 15.0482 15.0803 15.0803 15.1281 15.1281 15.2104 15.2104 15.2142 15.2142 15.2887 15.2887 15.3709 15.3709 15.5220 15.5220 15.5801 15.5801 15.5961 15.5961 15.6345 15.6345 15.7326 15.7326 15.7616 15.7616 15.9075 15.9075 15.9857 15.9857 16.0350 16.0350 16.0684 16.0684 16.1185 16.1185 16.2535 16.2535 16.4703 16.4703 16.6601 16.6601 16.8206 16.8206 17.0712 17.0712 17.0915 17.0915 17.3660 17.3660 17.4087 17.4087 17.4192 17.4192 17.5001 17.5001 17.5831 17.5831 17.6019 17.6019 17.6824 17.6824 17.7427 17.7427 17.8359 17.8359 17.9174 17.9174 18.0040 18.0040 18.1071 18.1071 18.2524 18.2524 18.3035 18.3035 18.3321 18.3321 18.5068 18.5068 18.5627 18.5628 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8374 0.8374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.9740 ( 8690 PWs) bands (ev): -47.9029 -47.9029 -47.9026 -47.9026 -47.8879 -47.8879 -47.8878 -47.8878 -47.2890 -47.2890 -47.2849 -47.2849 -47.2822 -47.2822 -47.2791 -47.2791 -47.1669 -47.1669 -47.1571 -47.1571 -47.1416 -47.1416 -47.1339 -47.1339 -47.1151 -47.1151 -47.1094 -47.1094 -47.0993 -47.0993 -47.0945 -47.0945 -22.3614 -22.3614 -22.3582 -22.3582 -22.3329 -22.3329 -22.3292 -22.3292 -21.8969 -21.8969 -21.8868 -21.8868 -21.8771 -21.8771 -21.8689 -21.8689 -21.7797 -21.7797 -21.7669 -21.7669 -21.7379 -21.7379 -21.7362 -21.7362 -21.7008 -21.7008 -21.6816 -21.6816 -21.6289 -21.6289 -21.5888 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14.9849 15.0217 15.0217 15.1891 15.1891 15.2013 15.2013 15.2597 15.2597 15.2820 15.2820 15.4005 15.4005 15.4696 15.4696 15.5542 15.5542 15.5598 15.5598 15.5667 15.5667 15.6500 15.6500 15.6929 15.6929 15.7405 15.7405 15.7643 15.7643 15.7874 15.7874 15.9098 15.9098 15.9989 15.9989 16.0644 16.0644 16.1252 16.1252 16.2601 16.2601 16.4023 16.4023 16.5851 16.5851 16.8902 16.8902 16.9433 16.9433 16.9710 16.9710 17.3108 17.3108 17.4907 17.4907 17.7017 17.7017 17.7911 17.7911 17.7976 17.7976 17.9263 17.9263 17.9339 17.9339 18.0747 18.0747 18.1608 18.1608 18.1728 18.1728 18.2301 18.2301 18.3519 18.3519 18.3828 18.3828 18.5222 18.5222 18.6568 18.6568 18.6830 18.6832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 1.2986 ( 8709 PWs) bands (ev): -47.8985 -47.8985 -47.8984 -47.8984 -47.8839 -47.8839 -47.8838 -47.8838 -47.2488 -47.2488 -47.2477 -47.2477 -47.2474 -47.2474 -47.2467 -47.2467 -47.1534 -47.1534 -47.1526 -47.1526 -47.1381 -47.1381 -47.1381 -47.1381 -47.1377 -47.1377 -47.1377 -47.1377 -47.1328 -47.1328 -47.1324 -47.1324 -22.3698 -22.3698 -22.3681 -22.3681 -22.3526 -22.3526 -22.3472 -22.3472 -21.9029 -21.9029 -21.8886 -21.8886 -21.8799 -21.8799 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.9740 ( 8690 PWs) bands (ev): -47.9029 -47.9029 -47.9026 -47.9026 -47.8879 -47.8879 -47.8879 -47.8879 -47.2890 -47.2890 -47.2849 -47.2849 -47.2821 -47.2821 -47.2791 -47.2791 -47.1669 -47.1669 -47.1571 -47.1571 -47.1416 -47.1416 -47.1339 -47.1339 -47.1151 -47.1151 -47.1094 -47.1094 -47.0993 -47.0993 -47.0945 -47.0945 -22.3614 -22.3614 -22.3582 -22.3582 -22.3329 -22.3329 -22.3292 -22.3292 -21.8969 -21.8969 -21.8868 -21.8868 -21.8771 -21.8771 -21.8689 -21.8689 -21.7797 -21.7797 -21.7669 -21.7669 -21.7379 -21.7379 -21.7362 -21.7362 -21.7008 -21.7008 -21.6816 -21.6816 -21.6289 -21.6289 -21.5888 -21.5888 -21.5189 -21.5189 -21.5078 -21.5078 -21.4642 -21.4642 -21.4626 -21.4626 -21.4000 -21.4000 -21.3916 -21.3916 -21.3590 -21.3590 -21.3565 -21.3565 -21.1530 -21.1530 -21.1361 -21.1361 -21.0646 -21.0646 -21.0524 -21.0524 -20.9949 -20.9949 -20.9871 -20.9871 -20.9410 -20.9410 -20.9257 -20.9257 -20.7908 -20.7908 -20.7752 -20.7752 -20.7621 -20.7621 -20.7195 -20.7195 -20.6858 -20.6858 -20.6722 -20.6722 -20.6424 -20.6424 -20.6116 -20.6116 -20.5353 -20.5353 -20.5261 -20.5261 -20.4662 -20.4662 -20.4562 -20.4562 -20.4394 -20.4394 -20.4147 -20.4147 -20.3993 -20.3993 -20.3786 -20.3786 -4.4163 -4.4163 -4.4142 -4.4142 8.6833 8.6833 8.6893 8.6893 9.2532 9.2532 9.2660 9.2660 9.3622 9.3622 9.3674 9.3674 12.5869 12.5869 12.8180 12.8180 13.3004 13.3004 13.3526 13.3526 13.8871 13.8871 13.9820 13.9820 14.0302 14.0302 14.1509 14.1509 14.1600 14.1600 14.2865 14.2865 14.4097 14.4097 14.4230 14.4230 14.5172 14.5172 14.5755 14.5755 14.6588 14.6588 14.8037 14.8037 14.8228 14.8228 14.8857 14.8857 14.9849 14.9849 15.0217 15.0217 15.1891 15.1891 15.2013 15.2013 15.2597 15.2597 15.2820 15.2820 15.4005 15.4005 15.4696 15.4696 15.5542 15.5542 15.5598 15.5598 15.5667 15.5667 15.6500 15.6500 15.6929 15.6929 15.7405 15.7405 15.7643 15.7643 15.7874 15.7874 15.9099 15.9099 15.9989 15.9989 16.0644 16.0644 16.1252 16.1252 16.2601 16.2601 16.4023 16.4023 16.5851 16.5851 16.8902 16.8902 16.9433 16.9433 16.9710 16.9710 17.3108 17.3108 17.4907 17.4907 17.7017 17.7017 17.7911 17.7911 17.7977 17.7977 17.9263 17.9263 17.9339 17.9339 18.0747 18.0747 18.1608 18.1608 18.1728 18.1728 18.2301 18.2301 18.3519 18.3519 18.3828 18.3828 18.5222 18.5222 18.6568 18.6568 18.6830 18.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-1.2986 ( 8709 PWs) bands (ev): -47.8985 -47.8985 -47.8984 -47.8984 -47.8839 -47.8839 -47.8838 -47.8838 -47.2488 -47.2488 -47.2477 -47.2477 -47.2474 -47.2474 -47.2467 -47.2467 -47.1534 -47.1534 -47.1526 -47.1526 -47.1381 -47.1381 -47.1381 -47.1381 -47.1377 -47.1377 -47.1377 -47.1377 -47.1328 -47.1328 -47.1324 -47.1324 -22.3698 -22.3698 -22.3681 -22.3681 -22.3526 -22.3526 -22.3472 -22.3472 -21.9029 -21.9029 -21.8886 -21.8886 -21.8799 -21.8799 -21.8697 -21.8697 -21.7768 -21.7768 -21.7718 -21.7718 -21.7585 -21.7585 -21.7565 -21.7565 -21.7388 -21.7388 -21.7357 -21.7357 -21.7067 -21.7067 -21.6742 -21.6742 -21.5167 -21.5167 -21.5077 -21.5077 -21.4785 -21.4785 -21.4732 -21.4732 -21.3998 -21.3998 -21.3894 -21.3894 -21.3630 -21.3630 -21.3602 -21.3602 -21.1140 -21.1140 -21.1077 -21.1077 -21.0566 -21.0566 -21.0533 -21.0533 -21.0099 -21.0099 -20.9985 -20.9985 -20.9692 -20.9692 -20.9450 -20.9450 -20.8113 -20.8113 -20.7864 -20.7864 -20.7380 -20.7380 -20.7214 -20.7214 -20.7074 -20.7074 -20.6706 -20.6706 -20.6420 -20.6420 -20.5984 -20.5984 -20.5295 -20.5295 -20.5200 -20.5200 -20.4743 -20.4743 -20.4650 -20.4650 -20.4396 -20.4396 -20.4322 -20.4322 -20.4103 -20.4103 -20.4072 -20.4072 -4.3703 -4.3703 -4.3696 -4.3696 8.4385 8.4385 8.4418 8.4418 9.3544 9.3544 9.3596 9.3596 9.4606 9.4606 9.4610 9.4610 13.2870 13.2870 13.4042 13.4042 13.5552 13.5552 13.6754 13.6754 13.7756 13.7756 13.8124 13.8124 13.9569 13.9569 14.0250 14.0250 14.1924 14.1924 14.2516 14.2516 14.3881 14.3881 14.3915 14.3915 14.4658 14.4658 14.5504 14.5504 14.6409 14.6409 14.6852 14.6852 14.7703 14.7703 14.9112 14.9112 14.9658 14.9658 15.0458 15.0458 15.2009 15.2009 15.2653 15.2653 15.3126 15.3126 15.3896 15.3896 15.4973 15.4973 15.5106 15.5106 15.5553 15.5553 15.5775 15.5775 15.6129 15.6129 15.6448 15.6448 15.7055 15.7055 15.8914 15.8914 15.9122 15.9122 16.0039 16.0039 16.0101 16.0101 16.1281 16.1281 16.1633 16.1633 16.2647 16.2647 16.5187 16.5187 16.6305 16.6305 16.6905 16.6905 16.8866 16.8866 17.0842 17.0842 17.1420 17.1420 17.4780 17.4780 17.5259 17.5259 17.7160 17.7160 17.7238 17.7238 17.8965 17.8965 17.9706 17.9706 18.1744 18.1744 18.2459 18.2459 18.3889 18.3889 18.4057 18.4057 18.4519 18.4519 18.4869 18.4869 18.6428 18.6428 18.7635 18.7636 18.7931 18.7931 18.8042 18.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1277 0.1277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.4926 ev ! total energy = -2393.69630855 Ry Harris-Foulkes estimate = -2393.69630856 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -767.10916847 Ry hartree contribution = 491.19788178 Ry xc contribution = -340.54944483 Ry ewald contribution = -1777.23484104 Ry smearing contrib. (-TS) = -0.00073599 Ry convergence has been achieved in 26 iterations Writing output data file V8O.save init_run : 14.66s CPU 14.93s WALL ( 1 calls) electrons : 1248.20s CPU 1258.17s WALL ( 1 calls) Called by init_run: wfcinit : 13.89s CPU 14.04s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 1103.73s CPU 1109.82s WALL ( 26 calls) sum_band : 137.37s CPU 139.68s WALL ( 26 calls) v_of_rho : 0.64s CPU 0.63s WALL ( 27 calls) v_h : 0.08s CPU 0.06s WALL ( 27 calls) v_xc : 0.56s CPU 0.57s WALL ( 27 calls) newd : 5.73s CPU 7.31s WALL ( 27 calls) mix_rho : 0.46s CPU 0.45s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.53s WALL ( 1060 calls) cegterg : 1083.96s CPU 1089.85s WALL ( 520 calls) Called by sum_band: sum_band:bec : 12.19s CPU 12.13s WALL ( 520 calls) addusdens : 2.43s CPU 3.73s WALL ( 26 calls) Called by *egterg: h_psi : 570.78s CPU 575.98s WALL ( 2801 calls) s_psi : 60.92s CPU 60.90s WALL ( 2801 calls) g_psi : 0.34s CPU 0.34s WALL ( 2261 calls) cdiaghg : 391.44s CPU 392.27s WALL ( 2781 calls) cegterg:over : 30.50s CPU 30.52s WALL ( 2261 calls) cegterg:upda : 18.42s CPU 18.47s WALL ( 2261 calls) cegterg:last : 8.01s CPU 8.04s WALL ( 520 calls) cdiaghg:chol : 16.60s CPU 16.70s WALL ( 2781 calls) cdiaghg:inve : 14.49s CPU 14.44s WALL ( 2781 calls) cdiaghg:para : 29.78s CPU 29.89s WALL ( 5562 calls) Called by h_psi: h_psi:vloc : 480.99s CPU 486.02s WALL ( 2801 calls) h_psi:vnl : 89.43s CPU 89.57s WALL ( 2801 calls) add_vuspsi : 46.26s CPU 46.41s WALL ( 2801 calls) General routines calbec : 60.40s CPU 60.40s WALL ( 3321 calls) fft : 1.87s CPU 1.88s WALL ( 821 calls) ffts : 0.15s CPU 0.20s WALL ( 212 calls) fftw : 557.39s CPU 563.34s WALL ( 1626752 calls) interpolate : 0.68s CPU 0.69s WALL ( 212 calls) Parallel routines fft_scatter : 393.30s CPU 396.48s WALL ( 1627785 calls) PWSCF : 21m19.80s CPU 21m34.44s WALL This run was terminated on: 8:55:12 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=