Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 30 8 1391 1038 160 Max 39 31 9 1395 1063 167 Sum 1335 1087 311 50135 37693 5853 bravais-lattice index = 14 lattice parameter (alat) = 5.6975 a.u. unit-cell volume = 508.6344 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 5.697524 celldm(2)= 1.581658 celldm(3)= 1.738740 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 1.581658 0.000000 ) a(3) = ( 0.000000 0.000000 1.738740 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.632248 -0.000000 ) b(3) = ( 0.000000 0.000000 0.575129 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7908292 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8693698 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7908292 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8693698 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7908292 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8693698 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7908292 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8693698 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1150258), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2300517), wk = 0.0088889 k( 4) = ( 0.0000000 0.1264496 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1264496 0.1150258), wk = 0.0177778 k( 6) = ( 0.0000000 0.1264496 0.2300517), wk = 0.0177778 k( 7) = ( 0.0000000 0.2528991 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2528991 0.1150258), wk = 0.0177778 k( 9) = ( 0.0000000 0.2528991 0.2300517), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1150258), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2300517), wk = 0.0177778 k( 13) = ( 0.1111111 0.1264496 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1264496 0.1150258), wk = 0.0355556 k( 15) = ( 0.1111111 0.1264496 0.2300517), wk = 0.0355556 k( 16) = ( 0.1111111 0.2528991 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2528991 0.1150258), wk = 0.0355556 k( 18) = ( 0.1111111 0.2528991 0.2300517), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1150258), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2300517), wk = 0.0177778 k( 22) = ( 0.2222222 0.1264496 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1264496 0.1150258), wk = 0.0355556 k( 24) = ( 0.2222222 0.1264496 0.2300517), wk = 0.0355556 k( 25) = ( 0.2222222 0.2528991 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2528991 0.1150258), wk = 0.0355556 k( 27) = ( 0.2222222 0.2528991 0.2300517), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1150258), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2300517), wk = 0.0177778 k( 31) = ( 0.3333333 0.1264496 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1264496 0.1150258), wk = 0.0355556 k( 33) = ( 0.3333333 0.1264496 0.2300517), wk = 0.0355556 k( 34) = ( 0.3333333 0.2528991 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2528991 0.1150258), wk = 0.0355556 k( 36) = ( 0.3333333 0.2528991 0.2300517), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1150258), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2300517), wk = 0.0177778 k( 40) = ( 0.4444444 0.1264496 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1264496 0.1150258), wk = 0.0355556 k( 42) = ( 0.4444444 0.1264496 0.2300517), wk = 0.0355556 k( 43) = ( 0.4444444 0.2528991 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2528991 0.1150258), wk = 0.0355556 k( 45) = ( 0.4444444 0.2528991 0.2300517), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 50135 G-vectors FFT dimensions: ( 36, 54, 60) Smooth grid: 37693 G-vectors FFT dimensions: ( 30, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 272, 86) NL pseudopotentials 0.23 Mb ( 136, 112) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1393) G-vector shells 0.01 Mb ( 715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 272, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.29 Mb ( 112, 2, 86) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.94967, renormalised to 72.00000 Starting wfc are 80 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 24.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 1.7 total cpu time spent up to now is 15.6 secs total energy = -776.24811260 Ry Harris-Foulkes estimate = -776.32038951 Ry estimated scf accuracy < 0.18842131 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.4 secs total energy = -776.26160974 Ry Harris-Foulkes estimate = -776.26740792 Ry estimated scf accuracy < 0.01236765 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.5 total cpu time spent up to now is 28.6 secs total energy = -776.26370355 Ry Harris-Foulkes estimate = -776.26425718 Ry estimated scf accuracy < 0.00100812 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.3 total cpu time spent up to now is 37.0 secs total energy = -776.26394359 Ry Harris-Foulkes estimate = -776.26393821 Ry estimated scf accuracy < 0.00001743 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 44.5 secs total energy = -776.26394848 Ry Harris-Foulkes estimate = -776.26394902 Ry estimated scf accuracy < 0.00000167 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 50.9 secs total energy = -776.26394880 Ry Harris-Foulkes estimate = -776.26394881 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 59.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4677 PWs) bands (ev): -42.0895 -42.0895 -41.7574 -41.7574 -41.7367 -41.7367 -41.6150 -41.6150 -41.3036 -41.3036 -41.1406 -41.1406 -41.0876 -41.0876 -41.0540 -41.0540 -14.5425 -14.5425 -14.4773 -14.4773 -14.4134 -14.4134 -14.3848 -14.3848 -14.1474 -14.1474 -14.0420 -14.0420 -14.0131 -14.0131 -13.8988 -13.8988 -13.7721 -13.7721 -13.7004 -13.7004 -13.5848 -13.5848 -13.5073 -13.5073 -13.4302 -13.4302 -13.3659 -13.3659 -13.2627 -13.2627 -13.0687 -13.0687 -12.8920 -12.8920 -12.8762 -12.8762 -12.8531 -12.8531 -12.8192 -12.8192 -12.8021 -12.8021 -12.7684 -12.7684 -12.6498 -12.6498 -12.6204 -12.6204 7.1521 7.1521 12.3552 12.3552 12.4994 12.4994 12.9628 12.9628 14.0263 14.0263 16.5946 16.5946 17.6197 17.6197 18.0361 18.0361 18.2278 18.2278 20.7581 20.7581 22.4435 22.4436 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 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 0.1150 ( 4700 PWs) bands (ev): -42.0660 -42.0660 -41.8107 -41.8107 -41.7161 -41.7161 -41.6258 -41.6258 -41.2731 -41.2731 -41.1458 -41.1458 -41.0869 -41.0869 -41.0603 -41.0603 -14.5490 -14.5490 -14.4783 -14.4783 -14.3968 -14.3968 -14.3818 -14.3818 -14.1835 -14.1835 -14.0631 -14.0631 -13.9465 -13.9465 -13.9259 -13.9259 -13.7634 -13.7634 -13.7196 -13.7196 -13.5484 -13.5484 -13.4789 -13.4789 -13.4726 -13.4726 -13.3153 -13.3153 -13.2271 -13.2271 -13.0853 -13.0853 -12.9385 -12.9385 -12.8953 -12.8953 -12.8534 -12.8534 -12.8230 -12.8230 -12.8064 -12.8064 -12.7483 -12.7483 -12.6733 -12.6733 -12.6271 -12.6271 7.4097 7.4097 10.7763 10.7763 13.1038 13.1038 13.8885 13.8885 14.2215 14.2215 16.2889 16.2889 16.8501 16.8501 18.3412 18.3412 19.2750 19.2750 21.1457 21.1457 21.3166 21.3166 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 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 0.2301 ( 4714 PWs) bands (ev): -42.0001 -42.0001 -41.9061 -41.9061 -41.6869 -41.6869 -41.6533 -41.6533 -41.2138 -41.2138 -41.1671 -41.1671 -41.0835 -41.0835 -41.0741 -41.0741 -14.5434 -14.5434 -14.5076 -14.5076 -14.3701 -14.3701 -14.3192 -14.3192 -14.2515 -14.2515 -14.1509 -14.1509 -13.9198 -13.9198 -13.8502 -13.8502 -13.7417 -13.7417 -13.6779 -13.6779 -13.6139 -13.6139 -13.5876 -13.5876 -13.2972 -13.2972 -13.2119 -13.2119 -13.1423 -13.1423 -13.1305 -13.1305 -13.0630 -13.0630 -12.9842 -12.9842 -12.8681 -12.8681 -12.8541 -12.8541 -12.7705 -12.7705 -12.7197 -12.7197 -12.6907 -12.6907 -12.6460 -12.6460 8.1536 8.1536 9.3092 9.3092 13.5022 13.5022 14.0179 14.0179 14.8141 14.8141 15.7046 15.7046 17.2470 17.2470 19.0672 19.0672 19.3327 19.3327 19.9947 19.9947 22.2577 22.2577 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 0.0000 0.0000 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 0.1264-0.0000 ( 4715 PWs) bands (ev): -42.0615 -42.0615 -41.7793 -41.7793 -41.7456 -41.7456 -41.6307 -41.6307 -41.2917 -41.2917 -41.1284 -41.1284 -41.1129 -41.1129 -41.0348 -41.0348 -14.5286 -14.5286 -14.4737 -14.4737 -14.3755 -14.3755 -14.3420 -14.3420 -14.1604 -14.1604 -14.0476 -14.0476 -13.9991 -13.9991 -13.8703 -13.8703 -13.8592 -13.8592 -13.7663 -13.7663 -13.6106 -13.6106 -13.5035 -13.5035 -13.4635 -13.4635 -13.2957 -13.2957 -13.2388 -13.2388 -13.0003 -13.0003 -12.9277 -12.9277 -12.8813 -12.8813 -12.8727 -12.8727 -12.8201 -12.8201 -12.7795 -12.7795 -12.7726 -12.7726 -12.6868 -12.6868 -12.6294 -12.6294 7.4632 7.4632 11.4337 11.4337 12.5509 12.5509 12.6973 12.6973 15.6053 15.6053 15.7868 15.7868 16.4340 16.4340 18.6838 18.6838 19.5623 19.5623 21.1610 21.1610 22.3292 22.3292 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 0.0000 0.0000 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 0.1264 0.1150 ( 4721 PWs) bands (ev): -42.0389 -42.0389 -41.8040 -41.8040 -41.7490 -41.7490 -41.6448 -41.6448 -41.2638 -41.2638 -41.1383 -41.1383 -41.1038 -41.1038 -41.0424 -41.0424 -14.5412 -14.5412 -14.4575 -14.4575 -14.3616 -14.3616 -14.3432 -14.3432 -14.1665 -14.1665 -14.0888 -14.0888 -13.9662 -13.9662 -13.8897 -13.8897 -13.8338 -13.8338 -13.7254 -13.7254 -13.6254 -13.6254 -13.5832 -13.5832 -13.3774 -13.3774 -13.2734 -13.2734 -13.2127 -13.2127 -13.0273 -13.0273 -12.9901 -12.9901 -12.9200 -12.9200 -12.8621 -12.8621 -12.8158 -12.8158 -12.7699 -12.7699 -12.7445 -12.7445 -12.6950 -12.6950 -12.6404 -12.6404 7.7149 7.7149 11.0157 11.0157 11.6226 11.6226 13.6776 13.6776 15.3520 15.3520 15.9167 15.9167 17.4742 17.4742 18.2131 18.2131 19.8098 19.8098 21.2726 21.2726 21.5641 21.5641 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 0.0000 0.0000 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 0.1264 0.2301 ( 4717 PWs) bands (ev): -41.9760 -41.9760 -41.8876 -41.8876 -41.7208 -41.7208 -41.6801 -41.6801 -41.2092 -41.2092 -41.1641 -41.1641 -41.0851 -41.0851 -41.0620 -41.0620 -14.5312 -14.5312 -14.4859 -14.4859 -14.3403 -14.3403 -14.2822 -14.2822 -14.2205 -14.2205 -14.1201 -14.1201 -13.9796 -13.9796 -13.8693 -13.8693 -13.7681 -13.7681 -13.7030 -13.7030 -13.6784 -13.6784 -13.6043 -13.6043 -13.2786 -13.2786 -13.1933 -13.1933 -13.1514 -13.1514 -13.1332 -13.1332 -13.0696 -13.0696 -13.0262 -13.0262 -12.8324 -12.8324 -12.8011 -12.8011 -12.7767 -12.7767 -12.7299 -12.7299 -12.6888 -12.6888 -12.6557 -12.6557 8.4429 8.4429 9.5758 9.5758 12.1643 12.1643 12.9858 12.9858 16.2454 16.2454 16.4705 16.4705 17.7765 17.7765 18.7823 18.7823 19.5036 19.5036 20.0181 20.0181 21.9602 21.9602 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 0.0000 0.0000 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 0.2529-0.0000 ( 4732 PWs) bands (ev): -41.9840 -41.9840 -41.8779 -41.8779 -41.7133 -41.7133 -41.6698 -41.6698 -41.2512 -41.2512 -41.1913 -41.1913 -41.0641 -41.0641 -41.0338 -41.0338 -14.4966 -14.4966 -14.4756 -14.4756 -14.2740 -14.2740 -14.2488 -14.2488 -14.1906 -14.1906 -14.0737 -14.0737 -14.0228 -14.0228 -13.9625 -13.9625 -13.8404 -13.8404 -13.7819 -13.7819 -13.7386 -13.7386 -13.6204 -13.6204 -13.3131 -13.3131 -13.1887 -13.1887 -13.1077 -13.1077 -13.0724 -13.0724 -13.0039 -13.0039 -12.9661 -12.9661 -12.8640 -12.8640 -12.8010 -12.8010 -12.7775 -12.7775 -12.7444 -12.7444 -12.7029 -12.7029 -12.6534 -12.6534 8.3554 8.3554 9.7246 9.7246 13.0403 13.0403 13.1519 13.1519 14.7961 14.7961 14.9804 14.9804 17.9822 17.9822 19.2396 19.2396 20.6843 20.6843 21.2919 21.2919 22.2153 22.2153 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 0.0000 0.0000 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 0.2529 0.1150 ( 4734 PWs) bands (ev): -41.9645 -41.9645 -41.8648 -41.8648 -41.7430 -41.7430 -41.6919 -41.6919 -41.2312 -41.2312 -41.1828 -41.1828 -41.0669 -41.0669 -41.0404 -41.0404 -14.5069 -14.5069 -14.4632 -14.4632 -14.2773 -14.2773 -14.2270 -14.2270 -14.1690 -14.1690 -14.0941 -14.0941 -14.0143 -14.0143 -13.9420 -13.9420 -13.8790 -13.8790 -13.7749 -13.7749 -13.7037 -13.7037 -13.6254 -13.6254 -13.3495 -13.3495 -13.2084 -13.2084 -13.1263 -13.1263 -13.0802 -13.0802 -12.9922 -12.9922 -12.9677 -12.9677 -12.8580 -12.8580 -12.7871 -12.7871 -12.7745 -12.7745 -12.7494 -12.7494 -12.6944 -12.6944 -12.6615 -12.6615 8.5915 8.5915 9.9391 9.9391 11.7080 11.7080 12.7358 12.7358 15.5130 15.5130 16.3407 16.3407 18.0623 18.0623 19.1460 19.1460 20.5342 20.5342 21.2413 21.2413 21.5466 21.5466 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 0.0000 0.0000 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 0.2529 0.2301 ( 4730 PWs) bands (ev): -41.9117 -41.9117 -41.8535 -41.8535 -41.7839 -41.7839 -41.7434 -41.7434 -41.1938 -41.1938 -41.1745 -41.1745 -41.0684 -41.0684 -41.0564 -41.0564 -14.4935 -14.4935 -14.4641 -14.4641 -14.3000 -14.3000 -14.2491 -14.2491 -14.1301 -14.1301 -14.0296 -14.0296 -13.9744 -13.9744 -13.9282 -13.9282 -13.8615 -13.8615 -13.8205 -13.8205 -13.7411 -13.7411 -13.6622 -13.6622 -13.2909 -13.2909 -13.2663 -13.2663 -13.1600 -13.1600 -13.0820 -13.0820 -13.0210 -13.0210 -12.9720 -12.9720 -12.8386 -12.8386 -12.8004 -12.8004 -12.7532 -12.7532 -12.7375 -12.7375 -12.6830 -12.6830 -12.6743 -12.6743 9.2764 9.2764 10.3453 10.3453 10.5652 10.5652 11.5385 11.5385 17.2412 17.2412 18.0108 18.0108 18.2076 18.2076 18.8674 18.8674 19.7903 19.7903 20.0237 20.0237 21.3544 21.3544 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 0.0000 0.0000 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 = 0.1111-0.0000-0.0000 ( 4711 PWs) bands (ev): -42.0678 -42.0678 -41.7494 -41.7494 -41.7308 -41.7308 -41.6165 -41.6165 -41.2978 -41.2978 -41.1445 -41.1445 -41.1030 -41.1030 -41.0651 -41.0651 -14.5296 -14.5296 -14.4797 -14.4797 -14.4493 -14.4493 -14.4212 -14.4212 -14.1542 -14.1542 -14.1136 -14.1136 -14.0700 -14.0700 -13.9196 -13.9196 -13.7908 -13.7908 -13.7439 -13.7439 -13.7158 -13.7158 -13.4310 -13.4310 -13.3697 -13.3697 -13.2697 -13.2697 -13.2070 -13.2070 -13.0051 -13.0051 -12.9291 -12.9291 -12.8932 -12.8932 -12.8548 -12.8548 -12.8442 -12.8442 -12.7611 -12.7611 -12.7408 -12.7408 -12.6646 -12.6646 -12.6511 -12.6511 7.3921 7.3921 12.5077 12.5077 12.6564 12.6564 13.1039 13.1039 14.2171 14.2171 16.4931 16.4931 17.7611 17.7611 18.1537 18.1537 18.3471 18.3471 19.7300 19.7300 22.1891 22.1891 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 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 = 0.1111-0.0000 0.1150 ( 4711 PWs) bands (ev): -42.0451 -42.0451 -41.8002 -41.8002 -41.7109 -41.7109 -41.6264 -41.6264 -41.2688 -41.2688 -41.1488 -41.1488 -41.1022 -41.1022 -41.0723 -41.0723 -14.5439 -14.5439 -14.4748 -14.4748 -14.4601 -14.4601 -14.3713 -14.3713 -14.2060 -14.2060 -14.1259 -14.1259 -13.9921 -13.9921 -13.9551 -13.9551 -13.8579 -13.8579 -13.7226 -13.7226 -13.6252 -13.6252 -13.4652 -13.4652 -13.3743 -13.3743 -13.2559 -13.2559 -13.1516 -13.1516 -13.0214 -13.0214 -12.9481 -12.9481 -12.9150 -12.9150 -12.8817 -12.8817 -12.8217 -12.8217 -12.7889 -12.7889 -12.7442 -12.7442 -12.6828 -12.6828 -12.6289 -12.6289 7.6451 7.6451 10.9597 10.9597 13.2421 13.2421 13.9917 13.9917 14.4101 14.4101 16.3925 16.3925 17.0100 17.0100 18.0613 18.0613 19.2146 19.2146 20.3524 20.3524 21.2340 21.2340 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 0.0429 0.0429 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 = 0.1111-0.0000 0.2301 ( 4725 PWs) bands (ev): -41.9817 -41.9817 -41.8914 -41.8914 -41.6835 -41.6835 -41.6520 -41.6520 -41.2121 -41.2121 -41.1678 -41.1678 -41.0986 -41.0986 -41.0880 -41.0880 -14.5371 -14.5371 -14.4976 -14.4976 -14.4339 -14.4339 -14.3624 -14.3624 -14.2228 -14.2228 -14.1339 -14.1339 -14.0135 -14.0135 -13.9481 -13.9481 -13.8209 -13.8209 -13.7322 -13.7322 -13.5626 -13.5626 -13.5357 -13.5357 -13.2994 -13.2994 -13.1896 -13.1896 -13.1018 -13.1018 -13.0662 -13.0662 -13.0226 -13.0226 -12.9556 -12.9556 -12.9110 -12.9110 -12.8747 -12.8747 -12.7639 -12.7639 -12.7266 -12.7266 -12.6738 -12.6738 -12.6388 -12.6388 8.3765 8.3765 9.5142 9.5142 13.6299 13.6299 14.1210 14.1210 14.9977 14.9977 15.8810 15.8810 17.3992 17.3992 18.6626 18.6626 19.0095 19.0095 19.5541 19.5541 21.7854 21.7854 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 0.0000 0.0000 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 = 0.1111 0.1264-0.0000 ( 4709 PWs) bands (ev): -42.0407 -42.0407 -41.7711 -41.7711 -41.7380 -41.7380 -41.6304 -41.6304 -41.2879 -41.2879 -41.1397 -41.1397 -41.1189 -41.1189 -41.0482 -41.0482 -14.5428 -14.5428 -14.5140 -14.5140 -14.4132 -14.4132 -14.3294 -14.3294 -14.1628 -14.1628 -14.1195 -14.1195 -14.0552 -14.0552 -13.9059 -13.9059 -13.7985 -13.7985 -13.7866 -13.7866 -13.7082 -13.7082 -13.4768 -13.4768 -13.4376 -13.4376 -13.2440 -13.2440 -13.1575 -13.1575 -12.9858 -12.9858 -12.9544 -12.9544 -12.8907 -12.8907 -12.8741 -12.8741 -12.8342 -12.8342 -12.7722 -12.7722 -12.7332 -12.7332 -12.6929 -12.6929 -12.6271 -12.6271 7.6978 7.6978 11.6118 11.6118 12.6998 12.6998 12.8488 12.8488 15.7560 15.7560 15.8799 15.8799 16.6012 16.6012 18.3106 18.3106 19.5590 19.5590 20.4054 20.4054 21.7241 21.7241 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 0.0000 0.0000 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 = 0.1111 0.1264 0.1150 ( 4715 PWs) bands (ev): -42.0191 -42.0191 -41.7942 -41.7942 -41.7415 -41.7415 -41.6436 -41.6436 -41.2616 -41.2616 -41.1461 -41.1461 -41.1132 -41.1132 -41.0559 -41.0559 -14.5348 -14.5348 -14.5006 -14.5006 -14.4207 -14.4207 -14.3197 -14.3197 -14.1965 -14.1965 -14.1329 -14.1329 -13.9985 -13.9985 -13.9203 -13.9203 -13.8481 -13.8481 -13.7518 -13.7518 -13.6769 -13.6769 -13.5363 -13.5363 -13.3734 -13.3734 -13.2423 -13.2423 -13.1435 -13.1435 -13.0144 -13.0144 -12.9676 -12.9676 -12.9146 -12.9146 -12.8818 -12.8818 -12.8185 -12.8185 -12.7712 -12.7712 -12.7411 -12.7411 -12.6940 -12.6940 -12.6230 -12.6230 7.9452 7.9452 11.1961 11.1961 11.7982 11.7982 13.7887 13.7887 15.5301 15.5301 16.0701 16.0701 17.4031 17.4031 18.2575 18.2575 19.3329 19.3329 20.6909 20.6909 21.1187 21.1187 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 0.0000 0.0000 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 = 0.1111 0.1264 0.2301 ( 4734 PWs) bands (ev): -41.9586 -41.9586 -41.8738 -41.8738 -41.7152 -41.7152 -41.6768 -41.6768 -41.2099 -41.2099 -41.1680 -41.1680 -41.0974 -41.0974 -41.0755 -41.0755 -14.5155 -14.5155 -14.4790 -14.4790 -14.4110 -14.4110 -14.3547 -14.3547 -14.2009 -14.2009 -14.1384 -14.1384 -14.0229 -14.0229 -13.9269 -13.9269 -13.7788 -13.7788 -13.7399 -13.7399 -13.6580 -13.6580 -13.6089 -13.6089 -13.3027 -13.3027 -13.2142 -13.2142 -13.1298 -13.1298 -13.0450 -13.0450 -13.0209 -13.0209 -12.9746 -12.9746 -12.8738 -12.8738 -12.8363 -12.8363 -12.7576 -12.7576 -12.7330 -12.7330 -12.6725 -12.6725 -12.6370 -12.6370 8.6613 8.6613 9.7773 9.7773 12.3315 12.3315 13.1347 13.1347 16.3746 16.3746 16.5835 16.5835 17.8840 17.8840 18.6072 18.6072 19.1666 19.1666 19.6477 19.6477 21.1424 21.1424 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 0.0000 0.0000 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 = 0.1111 0.2529-0.0000 ( 4717 PWs) bands (ev): -41.9663 -41.9663 -41.8648 -41.8648 -41.7073 -41.7073 -41.6663 -41.6663 -41.2523 -41.2523 -41.1978 -41.1978 -41.0740 -41.0740 -41.0467 -41.0467 -14.5536 -14.5536 -14.5281 -14.5281 -14.3343 -14.3343 -14.2611 -14.2611 -14.1604 -14.1604 -14.1056 -14.1056 -14.0365 -14.0365 -13.9524 -13.9524 -13.8197 -13.8197 -13.7628 -13.7628 -13.7060 -13.7060 -13.6077 -13.6077 -13.4335 -13.4335 -13.2147 -13.2147 -13.1450 -13.1450 -13.0605 -13.0605 -12.9752 -12.9752 -12.9212 -12.9212 -12.8294 -12.8294 -12.7825 -12.7825 -12.7619 -12.7619 -12.7270 -12.7270 -12.7018 -12.7018 -12.6492 -12.6492 8.5756 8.5756 9.9253 9.9253 13.1740 13.1740 13.2826 13.2826 14.9781 14.9781 15.1658 15.1658 18.0780 18.0780 18.7524 18.7524 20.0152 20.0152 20.6825 20.6825 21.8754 21.8754 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 0.0000 0.0000 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 = 0.1111 0.2529 0.1150 ( 4724 PWs) bands (ev): -41.9476 -41.9476 -41.8523 -41.8523 -41.7353 -41.7353 -41.6872 -41.6872 -41.2336 -41.2336 -41.1897 -41.1897 -41.0768 -41.0768 -41.0530 -41.0530 -14.5382 -14.5382 -14.5062 -14.5062 -14.3358 -14.3358 -14.2683 -14.2683 -14.1949 -14.1949 -14.0746 -14.0746 -14.0255 -14.0255 -13.9186 -13.9186 -13.8707 -13.8707 -13.7603 -13.7603 -13.7101 -13.7101 -13.6406 -13.6406 -13.3797 -13.3797 -13.2561 -13.2561 -13.1559 -13.1559 -13.0276 -13.0276 -12.9992 -12.9992 -12.9262 -12.9262 -12.8357 -12.8357 -12.7930 -12.7930 -12.7525 -12.7525 -12.7251 -12.7251 -12.6938 -12.6938 -12.6470 -12.6470 8.8081 8.8081 10.1369 10.1369 11.8788 11.8788 12.8861 12.8861 15.6717 15.6717 16.4612 16.4612 18.1425 18.1425 18.8186 18.8186 19.9170 19.9170 20.6076 20.6076 21.2646 21.2646 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 0.0000 0.0000 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 = 0.1111 0.2529 0.2301 ( 4721 PWs) bands (ev): -41.8970 -41.8970 -41.8418 -41.8418 -41.7740 -41.7740 -41.7359 -41.7359 -41.1986 -41.1986 -41.1812 -41.1812 -41.0789 -41.0789 -41.0682 -41.0682 -14.5053 -14.5053 -14.4814 -14.4814 -14.3232 -14.3232 -14.2697 -14.2697 -14.2206 -14.2206 -14.1006 -14.1006 -13.9783 -13.9783 -13.9181 -13.9181 -13.8748 -13.8748 -13.7812 -13.7812 -13.7413 -13.7413 -13.6591 -13.6591 -13.3040 -13.3040 -13.2491 -13.2491 -13.2052 -13.2052 -13.1055 -13.1055 -12.9526 -12.9526 -12.9129 -12.9129 -12.8548 -12.8548 -12.8230 -12.8230 -12.7355 -12.7355 -12.7282 -12.7282 -12.6683 -12.6683 -12.6493 -12.6493 9.4830 9.4830 10.5367 10.5367 10.7549 10.7549 11.7142 11.7142 17.3283 17.3283 18.0567 18.0567 18.2226 18.2226 18.8398 18.8398 19.5079 19.5079 19.7778 19.7778 20.7654 20.7654 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 0.0000 0.0000 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 = 0.2222-0.0000-0.0000 ( 4723 PWs) bands (ev): -42.0066 -42.0066 -41.7314 -41.7314 -41.7143 -41.7143 -41.6211 -41.6211 -41.2812 -41.2812 -41.1560 -41.1560 -41.1428 -41.1428 -41.0965 -41.0965 -14.5839 -14.5839 -14.5181 -14.5181 -14.4807 -14.4807 -14.4164 -14.4164 -14.3286 -14.3286 -14.2941 -14.2941 -14.0160 -14.0160 -13.9720 -13.9720 -13.9093 -13.9093 -13.8082 -13.8082 -13.7091 -13.7091 -13.4315 -13.4315 -13.2444 -13.2444 -13.1258 -13.1258 -13.0549 -13.0549 -13.0197 -13.0197 -13.0042 -13.0042 -12.9074 -12.9074 -12.8447 -12.8447 -12.8116 -12.8116 -12.7955 -12.7955 -12.7150 -12.7150 -12.6613 -12.6613 -12.6425 -12.6425 8.0869 8.0869 12.9482 12.9482 13.0791 13.0791 13.5100 13.5100 14.7717 14.7717 15.7954 15.7954 18.1757 18.1757 18.4285 18.4285 18.5599 18.5599 19.1233 19.1233 20.8474 20.8476 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 0.0000 0.0000 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 = 0.2222-0.0000 0.1150 ( 4710 PWs) bands (ev): -41.9865 -41.9865 -41.7740 -41.7740 -41.6976 -41.6976 -41.6290 -41.6290 -41.2570 -41.2570 -41.1581 -41.1581 -41.1421 -41.1421 -41.1055 -41.1055 -14.5992 -14.5992 -14.5342 -14.5342 -14.4593 -14.4593 -14.3637 -14.3637 -14.3176 -14.3176 -14.2810 -14.2810 -14.0784 -14.0784 -14.0046 -14.0046 -13.9366 -13.9366 -13.7301 -13.7301 -13.6652 -13.6652 -13.4518 -13.4518 -13.2744 -13.2744 -13.1516 -13.1516 -13.0528 -13.0528 -13.0297 -13.0297 -12.9952 -12.9952 -12.9031 -12.9031 -12.8598 -12.8598 -12.8138 -12.8138 -12.8022 -12.8022 -12.6825 -12.6825 -12.6760 -12.6760 -12.6353 -12.6353 8.3275 8.3275 11.4927 11.4927 13.6362 13.6362 14.2088 14.2088 14.9585 14.9585 16.2225 16.2225 17.4552 17.4552 17.5708 17.5708 18.5943 18.5943 20.2097 20.2097 20.5009 20.5009 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 0.0000 0.0000 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 = 0.2222-0.0000 0.2301 ( 4719 PWs) bands (ev): -41.9307 -41.9307 -41.8520 -41.8520 -41.6749 -41.6749 -41.6495 -41.6495 -41.2078 -41.2078 -41.1702 -41.1702 -41.1387 -41.1387 -41.1263 -41.1263 -14.5893 -14.5893 -14.5539 -14.5539 -14.4291 -14.4291 -14.3993 -14.3993 -14.2537 -14.2537 -14.2051 -14.2051 -14.1480 -14.1480 -14.0982 -14.0982 -13.8662 -13.8662 -13.7409 -13.7409 -13.5791 -13.5791 -13.4954 -13.4954 -13.2913 -13.2913 -13.1783 -13.1783 -13.0930 -13.0930 -13.0602 -13.0602 -12.9897 -12.9897 -12.9066 -12.9066 -12.8471 -12.8471 -12.7967 -12.7967 -12.7814 -12.7814 -12.7265 -12.7265 -12.6494 -12.6494 -12.6271 -12.6271 9.0245 9.0245 10.1119 10.1119 13.9771 13.9771 14.3529 14.3529 15.5256 15.5256 16.3864 16.3864 17.2261 17.2261 17.8098 17.8098 17.8345 17.8345 19.4504 19.4504 21.3968 21.3970 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 0.7510 0.7510 0.0000 0.0000 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 = 0.2222 0.1264-0.0000 ( 4716 PWs) bands (ev): -41.9826 -41.9826 -41.7482 -41.7482 -41.7213 -41.7213 -41.6316 -41.6316 -41.2761 -41.2761 -41.1691 -41.1691 -41.1363 -41.1363 -41.0849 -41.0849 -14.6014 -14.6014 -14.5474 -14.5474 -14.5397 -14.5397 -14.3280 -14.3280 -14.2698 -14.2698 -14.2088 -14.2088 -14.0852 -14.0852 -13.9747 -13.9747 -13.8986 -13.8986 -13.7773 -13.7773 -13.7053 -13.7053 -13.4504 -13.4504 -13.3211 -13.3211 -13.1543 -13.1543 -13.1220 -13.1220 -13.0464 -13.0464 -12.9680 -12.9680 -12.9100 -12.9100 -12.8640 -12.8640 -12.7741 -12.7741 -12.7480 -12.7480 -12.7026 -12.7026 -12.6795 -12.6795 -12.6232 -12.6232 8.3779 8.3779 12.1301 12.1301 13.1275 13.1275 13.2536 13.2536 15.8021 15.8021 16.1822 16.1822 17.0674 17.0674 17.5275 17.5275 19.1425 19.1425 19.8996 19.8996 20.4640 20.4640 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 0.0000 0.0000 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 = 0.2222 0.1264 0.1150 ( 4711 PWs) bands (ev): -41.9635 -41.9635 -41.7688 -41.7688 -41.7228 -41.7228 -41.6423 -41.6423 -41.2546 -41.2546 -41.1698 -41.1698 -41.1358 -41.1358 -41.0927 -41.0927 -14.5855 -14.5855 -14.5480 -14.5480 -14.4966 -14.4966 -14.3864 -14.3864 -14.2532 -14.2532 -14.1904 -14.1904 -14.0659 -14.0659 -14.0012 -14.0012 -13.9411 -13.9411 -13.7674 -13.7674 -13.6521 -13.6521 -13.4871 -13.4871 -13.3461 -13.3461 -13.1781 -13.1781 -13.0925 -13.0925 -13.0310 -13.0310 -12.9692 -12.9692 -12.9181 -12.9181 -12.8495 -12.8495 -12.7903 -12.7903 -12.7640 -12.7640 -12.7045 -12.7045 -12.6718 -12.6718 -12.6133 -12.6133 8.6136 8.6136 11.7194 11.7194 12.3083 12.3083 14.0550 14.0550 16.0353 16.0353 16.4058 16.4058 16.6890 16.6890 18.3108 18.3108 18.8728 18.8728 19.6156 19.6156 20.0750 20.0750 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 0.0000 0.0000 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 = 0.2222 0.1264 0.2301 ( 4711 PWs) bands (ev): -41.9104 -41.9104 -41.8368 -41.8368 -41.7008 -41.7008 -41.6693 -41.6693 -41.2118 -41.2118 -41.1800 -41.1800 -41.1293 -41.1293 -41.1120 -41.1120 -14.5551 -14.5551 -14.4994 -14.4994 -14.4767 -14.4767 -14.4164 -14.4164 -14.2899 -14.2899 -14.2071 -14.2071 -14.0844 -14.0844 -14.0092 -14.0092 -13.8746 -13.8746 -13.7397 -13.7397 -13.6638 -13.6638 -13.5755 -13.5755 -13.3151 -13.3151 -13.2249 -13.2249 -13.0592 -13.0592 -13.0315 -13.0315 -12.9656 -12.9656 -12.9285 -12.9285 -12.8293 -12.8293 -12.8132 -12.8132 -12.7661 -12.7661 -12.7286 -12.7286 -12.6420 -12.6420 -12.6140 -12.6140 9.2971 9.2971 10.3648 10.3648 12.8124 12.8124 13.5449 13.5449 16.5500 16.5500 16.7051 16.7051 17.5971 17.5971 18.1266 18.1266 18.3235 18.3235 19.2894 19.2894 20.7484 20.7484 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 0.0000 0.0000 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 = 0.2222 0.2529-0.0000 ( 4699 PWs) bands (ev): -41.9169 -41.9169 -41.8284 -41.8284 -41.6944 -41.6944 -41.6600 -41.6600 -41.2531 -41.2531 -41.2134 -41.2134 -41.1020 -41.1020 -41.0822 -41.0822 -14.6528 -14.6528 -14.6185 -14.6185 -14.4336 -14.4336 -14.2869 -14.2869 -14.2668 -14.2668 -14.1815 -14.1815 -14.0108 -14.0108 -13.9696 -13.9696 -13.7835 -13.7835 -13.7424 -13.7424 -13.7010 -13.7010 -13.5917 -13.5917 -13.4492 -13.4492 -13.3680 -13.3680 -13.0658 -13.0658 -13.0152 -13.0152 -12.9365 -12.9365 -12.9141 -12.9141 -12.8390 -12.8390 -12.7537 -12.7537 -12.7377 -12.7377 -12.7297 -12.7297 -12.6523 -12.6523 -12.6070 -12.6070 9.2163 9.2163 10.5113 10.5113 13.5472 13.5472 13.6284 13.6284 15.4790 15.4790 15.7021 15.7021 17.4017 17.4017 17.9886 17.9886 18.8331 18.8331 20.2478 20.2478 20.8877 20.8877 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 0.0000 0.0000 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 = 0.2222 0.2529 0.1150 ( 4710 PWs) bands (ev): -41.9006 -41.9006 -41.8180 -41.8180 -41.7173 -41.7173 -41.6772 -41.6772 -41.2381 -41.2381 -41.2067 -41.2067 -41.1048 -41.1048 -41.0879 -41.0879 -14.6170 -14.6170 -14.5811 -14.5811 -14.4404 -14.4404 -14.3385 -14.3385 -14.2619 -14.2619 -14.1467 -14.1467 -14.0094 -14.0094 -13.9384 -13.9384 -13.8612 -13.8612 -13.7868 -13.7868 -13.7313 -13.7313 -13.6294 -13.6294 -13.3998 -13.3998 -13.2807 -13.2807 -13.0815 -13.0815 -13.0075 -13.0075 -12.9641 -12.9641 -12.9324 -12.9324 -12.8247 -12.8247 -12.7663 -12.7663 -12.7455 -12.7455 -12.7129 -12.7129 -12.6507 -12.6507 -12.6036 -12.6036 9.4388 9.4388 10.7145 10.7145 12.3709 12.3709 13.3048 13.3048 16.0833 16.0833 16.5805 16.5805 17.7730 17.7730 18.1331 18.1331 18.7881 18.7881 19.7626 19.7626 20.1977 20.1977 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 0.0000 0.0000 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 = 0.2222 0.2529 0.2301 ( 4723 PWs) bands (ev): -41.8569 -41.8569 -41.8099 -41.8099 -41.7489 -41.7489 -41.7175 -41.7175 -41.2102 -41.2102 -41.1982 -41.1982 -41.1082 -41.1082 -41.1010 -41.1010 -14.5471 -14.5471 -14.5263 -14.5263 -14.4125 -14.4125 -14.3576 -14.3576 -14.2966 -14.2966 -14.1602 -14.1602 -14.0567 -14.0567 -13.9388 -13.9388 -13.9049 -13.9049 -13.8363 -13.8363 -13.7423 -13.7423 -13.6579 -13.6579 -13.2965 -13.2965 -13.2017 -13.2017 -13.1470 -13.1470 -13.0606 -13.0606 -12.9509 -12.9509 -12.9304 -12.9304 -12.8094 -12.8094 -12.7813 -12.7813 -12.7459 -12.7459 -12.7194 -12.7194 -12.6303 -12.6303 -12.6081 -12.6081 10.0853 10.0853 11.0946 11.0946 11.3080 11.3080 12.2227 12.2227 17.1435 17.1435 17.7097 17.7097 17.9102 17.9102 18.5142 18.5142 18.8948 18.8948 19.2302 19.2302 19.9727 19.9727 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 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 4719 PWs) bands (ev): -41.9179 -41.9179 -41.7226 -41.7226 -41.6915 -41.6915 -41.6307 -41.6307 -41.2566 -41.2566 -41.1867 -41.1867 -41.1747 -41.1747 -41.1408 -41.1408 -14.6919 -14.6919 -14.5606 -14.5606 -14.5052 -14.5052 -14.4863 -14.4863 -14.4676 -14.4676 -14.3859 -14.3859 -14.0647 -14.0647 -14.0095 -14.0095 -13.8849 -13.8849 -13.7754 -13.7754 -13.7047 -13.7047 -13.4454 -13.4454 -13.1626 -13.1626 -13.1480 -13.1480 -13.1025 -13.1025 -13.0211 -13.0211 -12.9579 -12.9579 -12.9092 -12.9092 -12.8840 -12.8840 -12.8121 -12.8121 -12.7140 -12.7140 -12.6921 -12.6921 -12.6346 -12.6346 -12.5950 -12.5950 9.1695 9.1695 13.2803 13.2803 13.6186 13.6186 14.1055 14.1055 14.8911 14.8911 15.6366 15.6366 18.1524 18.1524 18.2494 18.2494 18.7659 18.7659 19.2790 19.2790 19.4465 19.4467 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 0.0000 0.0000 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 = 0.3333-0.0000 0.1150 ( 4719 PWs) bands (ev): -41.9028 -41.9028 -41.7492 -41.7492 -41.6816 -41.6816 -41.6357 -41.6357 -41.2418 -41.2418 -41.1854 -41.1854 -41.1759 -41.1759 -41.1492 -41.1492 -14.7030 -14.7030 -14.5840 -14.5840 -14.4980 -14.4980 -14.4632 -14.4632 -14.4297 -14.4297 -14.3048 -14.3048 -14.1650 -14.1650 -14.0216 -14.0216 -13.9276 -13.9276 -13.7175 -13.7175 -13.6537 -13.6537 -13.4601 -13.4601 -13.2281 -13.2281 -13.1714 -13.1714 -13.1213 -13.1213 -13.0534 -13.0534 -13.0084 -13.0084 -12.8793 -12.8793 -12.8064 -12.8064 -12.7704 -12.7704 -12.7427 -12.7427 -12.6796 -12.6796 -12.6267 -12.6267 -12.6025 -12.6025 9.3926 9.3926 12.3010 12.3010 13.8473 13.8473 14.1831 14.1831 15.7006 15.7006 15.8303 15.8303 17.2401 17.2401 18.0270 18.0270 18.0632 18.0632 19.5014 19.5014 19.6878 19.6878 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 0.0000 0.0000 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 = 0.3333-0.0000 0.2301 ( 4711 PWs) bands (ev): -41.8609 -41.8609 -41.8036 -41.8036 -41.6658 -41.6658 -41.6489 -41.6489 -41.2083 -41.2083 -41.1821 -41.1821 -41.1795 -41.1795 -41.1726 -41.1726 -14.6870 -14.6870 -14.6305 -14.6305 -14.4926 -14.4926 -14.4529 -14.4529 -14.3108 -14.3108 -14.2636 -14.2636 -14.1568 -14.1568 -14.1472 -14.1472 -13.9018 -13.9018 -13.7443 -13.7443 -13.5948 -13.5948 -13.5024 -13.5024 -13.2633 -13.2633 -13.1979 -13.1979 -13.1489 -13.1489 -13.1192 -13.1192 -12.9929 -12.9929 -12.8864 -12.8864 -12.7788 -12.7788 -12.7495 -12.7495 -12.6984 -12.6984 -12.6606 -12.6606 -12.6329 -12.6329 -12.6089 -12.6089 10.0403 10.0403 11.0493 11.0493 14.1631 14.1631 14.3037 14.3037 16.1286 16.1286 16.4249 16.4249 16.4542 16.4542 17.1587 17.1587 18.2357 18.2357 19.2104 19.2104 19.9258 19.9258 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 0.9911 0.9911 0.0000 0.0000 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 0.1264-0.0000 ( 4698 PWs) bands (ev): -41.8986 -41.8986 -41.7164 -41.7164 -41.7137 -41.7137 -41.6389 -41.6389 -41.2557 -41.2557 -41.2007 -41.2007 -41.1629 -41.1629 -41.1346 -41.1346 -14.6429 -14.6429 -14.6177 -14.6177 -14.6005 -14.6005 -14.4823 -14.4823 -14.3954 -14.3954 -14.3139 -14.3139 -14.0964 -14.0964 -13.9441 -13.9441 -13.8995 -13.8995 -13.7522 -13.7522 -13.6936 -13.6936 -13.4711 -13.4711 -13.2851 -13.2851 -13.2023 -13.2023 -13.0784 -13.0784 -13.0089 -13.0089 -12.9524 -12.9524 -12.9351 -12.9351 -12.8449 -12.8449 -12.7828 -12.7828 -12.7124 -12.7124 -12.6572 -12.6572 -12.6308 -12.6308 -12.6165 -12.6165 9.4403 9.4403 12.9350 12.9350 13.4452 13.4452 13.7596 13.7596 15.1217 15.1217 16.7314 16.7314 17.5222 17.5222 17.7573 17.7573 18.0385 18.0385 18.6816 18.6816 19.1333 19.1333 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 0.0000 0.0000 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 0.1264 0.1150 ( 4702 PWs) bands (ev): -41.8842 -41.8842 -41.7419 -41.7419 -41.7022 -41.7022 -41.6457 -41.6457 -41.2429 -41.2429 -41.1993 -41.1993 -41.1641 -41.1641 -41.1413 -41.1413 -14.6560 -14.6560 -14.6112 -14.6112 -14.5509 -14.5509 -14.4836 -14.4836 -14.3897 -14.3897 -14.2491 -14.2491 -14.1250 -14.1250 -14.0281 -14.0281 -13.9384 -13.9384 -13.7254 -13.7254 -13.6630 -13.6630 -13.4672 -13.4672 -13.3595 -13.3595 -13.1555 -13.1555 -13.0845 -13.0845 -13.0377 -13.0377 -12.9925 -12.9925 -12.8881 -12.8881 -12.8340 -12.8340 -12.7579 -12.7579 -12.7186 -12.7186 -12.6617 -12.6617 -12.6355 -12.6355 -12.6065 -12.6065 9.6594 9.6594 12.5078 12.5078 13.0923 13.0923 13.9381 13.9381 15.6586 15.6586 16.6158 16.6158 16.9695 16.9695 17.5985 17.5985 18.2025 18.2025 19.2551 19.2551 19.4938 19.4938 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 0.0000 0.0000 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 0.1264 0.2301 ( 4704 PWs) bands (ev): -41.8447 -41.8447 -41.7913 -41.7913 -41.6846 -41.6846 -41.6633 -41.6633 -41.2162 -41.2162 -41.1998 -41.1998 -41.1652 -41.1652 -41.1568 -41.1568 -14.6453 -14.6453 -14.5978 -14.5978 -14.5352 -14.5352 -14.4374 -14.4374 -14.3621 -14.3621 -14.2264 -14.2264 -14.1373 -14.1373 -14.0618 -14.0618 -13.9892 -13.9892 -13.8083 -13.8083 -13.6140 -13.6140 -13.5281 -13.5281 -13.2978 -13.2978 -13.1889 -13.1889 -13.0950 -13.0950 -13.0779 -13.0779 -12.9763 -12.9763 -12.8836 -12.8836 -12.8023 -12.8023 -12.7589 -12.7589 -12.6983 -12.6983 -12.6710 -12.6710 -12.6304 -12.6304 -12.6013 -12.6013 10.2952 10.2952 11.2857 11.2857 13.5096 13.5096 13.9381 13.9381 15.5791 15.5791 16.0106 16.0106 17.5700 17.5700 17.8753 17.8753 18.3185 18.3185 18.4862 18.4862 19.9825 19.9825 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 0.0000 0.0000 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 0.2529-0.0000 ( 4691 PWs) bands (ev): -41.8463 -41.8463 -41.7773 -41.7773 -41.6904 -41.6904 -41.6617 -41.6617 -41.2462 -41.2462 -41.2256 -41.2256 -41.1426 -41.1426 -41.1318 -41.1318 -14.7044 -14.7044 -14.6836 -14.6836 -14.4899 -14.4899 -14.4398 -14.4398 -14.3737 -14.3737 -14.2634 -14.2634 -14.1668 -14.1668 -13.8823 -13.8823 -13.8170 -13.8170 -13.7646 -13.7646 -13.6548 -13.6548 -13.5748 -13.5748 -13.3889 -13.3889 -13.3216 -13.3216 -13.0336 -13.0336 -13.0115 -13.0115 -12.9197 -12.9197 -12.8843 -12.8843 -12.8628 -12.8628 -12.7588 -12.7588 -12.7265 -12.7265 -12.7109 -12.7109 -12.6133 -12.6133 -12.5741 -12.5741 10.2231 10.2231 11.4349 11.4349 13.8342 13.8342 13.9999 13.9999 15.7869 15.7869 16.4567 16.4567 16.6987 16.6987 16.8262 16.8262 18.3812 18.3812 18.9302 18.9302 19.4808 19.4808 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 0.0000 0.0000 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 0.2529 0.1150 ( 4701 PWs) bands (ev): -41.8343 -41.8343 -41.7703 -41.7703 -41.7045 -41.7045 -41.6727 -41.6727 -41.2375 -41.2375 -41.2213 -41.2213 -41.1451 -41.1451 -41.1363 -41.1363 -14.6688 -14.6688 -14.6408 -14.6408 -14.5143 -14.5143 -14.4533 -14.4533 -14.3127 -14.3127 -14.2774 -14.2774 -14.1598 -14.1598 -13.9310 -13.9310 -13.8837 -13.8837 -13.7781 -13.7781 -13.7173 -13.7173 -13.6055 -13.6055 -13.3488 -13.3488 -13.2146 -13.2146 -13.0382 -13.0382 -13.0175 -13.0175 -12.9363 -12.9363 -12.8959 -12.8959 -12.8535 -12.8535 -12.7634 -12.7634 -12.7178 -12.7178 -12.6982 -12.6982 -12.6205 -12.6205 -12.5771 -12.5771 10.4306 10.4306 11.6239 11.6239 13.0862 13.0862 13.7833 13.7833 15.5902 15.5902 16.2573 16.2573 17.3628 17.3628 17.5266 17.5266 18.1783 18.1783 18.4963 18.4963 19.6107 19.6107 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 0.0000 0.0000 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 0.2529 0.2301 ( 4715 PWs) bands (ev): -41.8025 -41.8025 -41.7679 -41.7679 -41.7218 -41.7218 -41.6993 -41.6993 -41.2209 -41.2209 -41.2149 -41.2149 -41.1493 -41.1493 -41.1459 -41.1459 -14.5882 -14.5882 -14.5756 -14.5756 -14.5162 -14.5162 -14.4539 -14.4539 -14.3309 -14.3309 -14.2229 -14.2229 -14.1787 -14.1787 -14.0419 -14.0419 -13.9386 -13.9386 -13.8781 -13.8781 -13.7104 -13.7104 -13.6546 -13.6546 -13.2274 -13.2274 -13.1337 -13.1337 -13.0874 -13.0874 -13.0486 -13.0486 -12.9283 -12.9283 -12.8927 -12.8927 -12.8360 -12.8360 -12.7967 -12.7967 -12.6926 -12.6926 -12.6737 -12.6737 -12.6278 -12.6278 -12.5951 -12.5951 11.0329 11.0329 11.9644 11.9644 12.1718 12.1718 12.9840 12.9840 15.8016 15.8016 16.5184 16.5184 16.6850 16.6850 17.4343 17.4343 18.9399 18.9399 19.5152 19.5153 20.1763 20.1763 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 0.0000 0.0000 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 = 0.4444-0.0000-0.0000 ( 4714 PWs) bands (ev): -41.8229 -41.8229 -41.7503 -41.7503 -41.6672 -41.6672 -41.6461 -41.6461 -41.2280 -41.2280 -41.2048 -41.2048 -41.1995 -41.1995 -41.1840 -41.1840 -14.7267 -14.7267 -14.6717 -14.6717 -14.5752 -14.5752 -14.5677 -14.5677 -14.4658 -14.4658 -14.4054 -14.4054 -14.0377 -14.0377 -13.9540 -13.9540 -13.9316 -13.9316 -13.8402 -13.8402 -13.5744 -13.5744 -13.4705 -13.4705 -13.2422 -13.2422 -13.2107 -13.2107 -13.0796 -13.0796 -13.0247 -13.0247 -13.0027 -13.0027 -12.9427 -12.9427 -12.8252 -12.8252 -12.7457 -12.7457 -12.6821 -12.6821 -12.6454 -12.6454 -12.6119 -12.6119 -12.5881 -12.5881 10.5451 10.5451 12.0766 12.0766 14.3484 14.3484 14.5968 14.5968 15.5141 15.5141 16.7014 16.7014 16.7997 16.7997 17.4560 17.4560 18.0014 18.0014 18.1579 18.1579 19.7491 19.7491 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 0.8072 0.8072 0.0000 0.0000 0.0000 0.0000 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 = 0.4444-0.0000 0.1150 ( 4700 PWs) bands (ev): -41.8159 -41.8159 -41.7572 -41.7572 -41.6650 -41.6650 -41.6480 -41.6480 -41.2311 -41.2311 -41.2082 -41.2082 -41.1973 -41.1973 -41.1803 -41.1803 -14.7365 -14.7365 -14.6839 -14.6839 -14.5837 -14.5837 -14.5526 -14.5526 -14.3893 -14.3893 -14.3232 -14.3232 -14.1562 -14.1562 -14.0708 -14.0708 -13.8672 -13.8672 -13.7493 -13.7493 -13.5815 -13.5815 -13.4836 -13.4836 -13.2900 -13.2900 -13.2301 -13.2301 -13.1329 -13.1329 -13.0816 -13.0816 -12.9638 -12.9638 -12.9031 -12.9031 -12.8079 -12.8079 -12.7415 -12.7415 -12.6738 -12.6738 -12.6297 -12.6297 -12.6073 -12.6073 -12.5840 -12.5840 10.7476 10.7476 12.2256 12.2256 13.5526 13.5526 14.3643 14.3643 16.0610 16.0610 16.2736 16.2736 16.8902 16.8902 17.9177 17.9177 18.1705 18.1705 18.4762 18.4762 19.0344 19.0345 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 0.5646 0.5646 0.0000 0.0000 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 = 0.4444-0.0000 0.2301 ( 4697 PWs) bands (ev): -41.7977 -41.7977 -41.7752 -41.7752 -41.6594 -41.6594 -41.6529 -41.6529 -41.2305 -41.2305 -41.2216 -41.2216 -41.1860 -41.1860 -41.1796 -41.1796 -14.7269 -14.7269 -14.6986 -14.6986 -14.5838 -14.5838 -14.5577 -14.5577 -14.2490 -14.2490 -14.2459 -14.2459 -14.1672 -14.1672 -14.1384 -14.1384 -13.9275 -13.9275 -13.8373 -13.8373 -13.5370 -13.5370 -13.4972 -13.4972 -13.2673 -13.2673 -13.2251 -13.2251 -13.1757 -13.1757 -13.1487 -13.1487 -12.9947 -12.9947 -12.9408 -12.9408 -12.7477 -12.7477 -12.7074 -12.7074 -12.6570 -12.6570 -12.6310 -12.6310 -12.5915 -12.5915 -12.5737 -12.5737 11.3291 11.3291 12.1499 12.1499 13.0140 13.0140 13.6716 13.6716 16.1892 16.1892 16.3401 16.3401 17.3916 17.3916 17.8954 17.8954 18.0325 18.0325 18.3286 18.3286 19.0426 19.0426 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 0.0000 0.0000 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 = 0.4444 0.1264-0.0000 ( 4700 PWs) bands (ev): -41.8090 -41.8090 -41.7405 -41.7405 -41.6834 -41.6834 -41.6561 -41.6561 -41.2276 -41.2276 -41.2090 -41.2090 -41.1950 -41.1950 -41.1825 -41.1825 -14.6631 -14.6631 -14.6344 -14.6344 -14.6046 -14.6046 -14.5601 -14.5601 -14.5520 -14.5520 -14.4499 -14.4499 -14.0090 -14.0090 -13.9003 -13.9003 -13.8509 -13.8509 -13.7779 -13.7779 -13.6859 -13.6859 -13.5682 -13.5682 -13.2714 -13.2714 -13.1828 -13.1828 -13.1055 -13.1055 -13.0301 -13.0301 -12.9407 -12.9407 -12.8911 -12.8911 -12.8143 -12.8143 -12.7481 -12.7481 -12.7312 -12.7312 -12.6711 -12.6711 -12.5942 -12.5942 -12.5860 -12.5860 10.7936 10.7936 12.2971 12.2971 13.8709 13.8709 14.2897 14.2897 15.7008 15.7008 16.5920 16.5920 16.7388 16.7388 16.9608 16.9608 18.3046 18.3046 18.8528 18.8528 18.8599 18.8599 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 0.9968 0.9968 0.0000 0.0000 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 = 0.4444 0.1264 0.1150 ( 4693 PWs) bands (ev): -41.8025 -41.8025 -41.7471 -41.7471 -41.6804 -41.6804 -41.6585 -41.6585 -41.2292 -41.2292 -41.2091 -41.2091 -41.1958 -41.1958 -41.1806 -41.1806 -14.6812 -14.6812 -14.6483 -14.6483 -14.6112 -14.6112 -14.5535 -14.5535 -14.4584 -14.4584 -14.3670 -14.3670 -14.0777 -14.0777 -14.0104 -14.0104 -13.9035 -13.9035 -13.7849 -13.7849 -13.6162 -13.6162 -13.5138 -13.5138 -13.3117 -13.3117 -13.1969 -13.1969 -13.1104 -13.1104 -13.0621 -13.0621 -12.9499 -12.9499 -12.8794 -12.8794 -12.7874 -12.7874 -12.7520 -12.7520 -12.7111 -12.7111 -12.6505 -12.6505 -12.6006 -12.6006 -12.5863 -12.5863 10.9921 10.9921 12.4378 12.4378 13.6928 13.6928 13.9147 13.9147 15.6371 15.6371 15.7460 15.7460 17.0713 17.0713 17.7480 17.7480 17.8233 17.8233 18.4118 18.4118 19.5882 19.5882 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 0.0000 0.0000 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 = 0.4444 0.1264 0.2301 ( 4699 PWs) bands (ev): -41.7854 -41.7854 -41.7643 -41.7643 -41.6732 -41.6732 -41.6649 -41.6649 -41.2272 -41.2272 -41.2187 -41.2187 -41.1880 -41.1880 -41.1815 -41.1815 -14.6860 -14.6860 -14.6670 -14.6670 -14.5823 -14.5823 -14.5478 -14.5478 -14.3094 -14.3094 -14.2385 -14.2385 -14.1304 -14.1304 -14.0977 -14.0977 -14.0274 -14.0274 -13.9347 -13.9347 -13.5353 -13.5353 -13.5004 -13.5004 -13.2558 -13.2558 -13.1781 -13.1781 -13.1287 -13.1287 -13.1134 -13.1134 -12.9999 -12.9999 -12.9358 -12.9358 -12.7389 -12.7389 -12.7080 -12.7080 -12.6669 -12.6669 -12.6425 -12.6425 -12.6108 -12.6108 -12.5927 -12.5927 11.5609 11.5609 12.3547 12.3547 13.2065 13.2065 13.7177 13.7177 15.2709 15.2709 15.5471 15.5471 16.8109 16.8109 17.2687 17.2687 18.5275 18.5275 18.6879 18.6879 20.0246 20.0246 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 0.0000 0.0000 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 = 0.4444 0.2529-0.0000 ( 4688 PWs) bands (ev): -41.7717 -41.7717 -41.7240 -41.7240 -41.7146 -41.7146 -41.6823 -41.6823 -41.2243 -41.2243 -41.2172 -41.2172 -41.1870 -41.1870 -41.1823 -41.1823 -14.6905 -14.6905 -14.6632 -14.6632 -14.6021 -14.6021 -14.5499 -14.5499 -14.4545 -14.4545 -14.3455 -14.3455 -14.1871 -14.1871 -14.0439 -14.0439 -13.7258 -13.7258 -13.6891 -13.6891 -13.6487 -13.6487 -13.5940 -13.5940 -13.2806 -13.2806 -13.2058 -13.2058 -13.1439 -13.1439 -13.0930 -13.0930 -12.8842 -12.8842 -12.8465 -12.8465 -12.8154 -12.8154 -12.7635 -12.7635 -12.7336 -12.7336 -12.6547 -12.6547 -12.6308 -12.6308 -12.5784 -12.5784 11.5104 11.5104 12.6059 12.6059 12.9172 12.9172 13.7572 13.7572 16.1648 16.1648 16.2726 16.2726 17.1729 17.1729 17.3109 17.3109 17.6201 17.6201 17.6639 17.6639 18.6776 18.6777 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 0.0000 0.0000 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 = 0.4444 0.2529 0.1150 ( 4692 PWs) bands (ev): -41.7666 -41.7666 -41.7252 -41.7252 -41.7147 -41.7147 -41.6859 -41.6859 -41.2235 -41.2235 -41.2154 -41.2154 -41.1892 -41.1892 -41.1831 -41.1831 -14.6638 -14.6638 -14.6323 -14.6323 -14.5835 -14.5835 -14.5570 -14.5570 -14.4048 -14.4048 -14.3461 -14.3461 -14.2044 -14.2044 -14.0814 -14.0814 -13.8186 -13.8186 -13.7682 -13.7682 -13.6460 -13.6460 -13.6010 -13.6010 -13.2527 -13.2527 -13.1460 -13.1460 -13.1285 -13.1285 -13.0779 -13.0779 -12.8861 -12.8861 -12.8564 -12.8564 -12.8103 -12.8103 -12.7738 -12.7738 -12.7073 -12.7073 -12.6612 -12.6612 -12.6343 -12.6343 -12.5856 -12.5856 11.6966 11.6966 12.7645 12.7645 13.0257 13.0257 13.7034 13.7034 15.1979 15.1979 15.9265 15.9265 16.1083 16.1083 16.9791 16.9791 18.1765 18.1765 18.9290 18.9290 19.1987 19.1987 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 0.0000 0.0000 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 = 0.4444 0.2529 0.2301 ( 4695 PWs) bands (ev): -41.7530 -41.7530 -41.7367 -41.7367 -41.7069 -41.7069 -41.6954 -41.6954 -41.2197 -41.2197 -41.2152 -41.2152 -41.1903 -41.1903 -41.1866 -41.1866 -14.6086 -14.6086 -14.5869 -14.5869 -14.5642 -14.5642 -14.5279 -14.5279 -14.3464 -14.3464 -14.3062 -14.3062 -14.2511 -14.2511 -14.1764 -14.1764 -13.9059 -13.9059 -13.8807 -13.8807 -13.6681 -13.6681 -13.6493 -13.6493 -13.1562 -13.1562 -13.1045 -13.1045 -13.0957 -13.0957 -13.0741 -13.0741 -12.9081 -12.9081 -12.8793 -12.8793 -12.7878 -12.7878 -12.7573 -12.7573 -12.6749 -12.6749 -12.6663 -12.6663 -12.6437 -12.6437 -12.6113 -12.6113 12.2241 12.2241 12.9211 12.9211 13.1748 13.1748 13.4740 13.4740 14.7729 14.7729 15.1089 15.1089 15.4544 15.4544 16.0116 16.0116 19.6257 19.6257 20.0147 20.0147 20.6150 20.6151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.3679 ev ! total energy = -776.26394881 Ry Harris-Foulkes estimate = -776.26394881 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -454.34971937 Ry hartree contribution = 260.45096937 Ry xc contribution = -120.47889919 Ry ewald contribution = -461.88623773 Ry smearing contrib. (-TS) = -0.00006189 Ry convergence has been achieved in 7 iterations Writing output data file Na.save init_run : 1.79s CPU 1.89s WALL ( 1 calls) electrons : 56.52s CPU 58.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.81s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 50.34s CPU 51.31s WALL ( 8 calls) sum_band : 6.09s CPU 6.19s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.04s CPU 0.05s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 765 calls) cegterg : 49.24s CPU 49.98s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.26s WALL ( 360 calls) addusdens : 0.02s CPU 0.03s WALL ( 8 calls) Called by *egterg: h_psi : 28.98s CPU 29.53s WALL ( 1375 calls) s_psi : 1.44s CPU 1.47s WALL ( 1375 calls) g_psi : 0.11s CPU 0.08s WALL ( 970 calls) cdiaghg : 13.89s CPU 14.10s WALL ( 1285 calls) cegterg:over : 2.24s CPU 2.27s WALL ( 970 calls) cegterg:upda : 1.46s CPU 1.57s WALL ( 970 calls) cegterg:last : 0.76s CPU 0.68s WALL ( 360 calls) cdiaghg:chol : 0.82s CPU 0.83s WALL ( 1285 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 1285 calls) cdiaghg:para : 1.02s CPU 1.03s WALL ( 2570 calls) Called by h_psi: h_psi:vloc : 25.64s CPU 26.22s WALL ( 1375 calls) h_psi:vnl : 3.21s CPU 3.15s WALL ( 1375 calls) add_vuspsi : 1.16s CPU 1.28s WALL ( 1375 calls) General routines calbec : 2.64s CPU 2.45s WALL ( 1735 calls) fft : 0.06s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 28.76s CPU 29.44s WALL ( 387200 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 11.16s CPU 11.37s WALL ( 387506 calls) PWSCF : 1m 2.18s CPU 1m 6.96s WALL This run was terminated on: 20:55:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=