Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:21:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 64 17 2736 2017 297 Max 79 65 18 2740 2051 302 Sum 5681 4657 1289 197189 146419 21649 bravais-lattice index = 14 lattice parameter (alat) = 15.0643 a.u. unit-cell volume = 1974.8725 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.064274 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.638528 celldm(5)= -0.638528 celldm(6)= 0.277056 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.277056 0.960854 0.000000 ) a(3) = ( -0.638528 -0.480427 0.601225 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.288344 0.831635 ) b(2) = ( 0.000000 1.040741 0.831635 ) b(3) = ( 0.000000 0.000000 1.663270 ) 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 3 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 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.1385282 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4804268 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.6385282 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4804268 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3326540), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6653081), wk = 0.0250000 k( 4) = ( 0.0000000 0.2601853 0.2079088), wk = 0.0250000 k( 5) = ( 0.0000000 0.2601853 0.5405628), wk = 0.0250000 k( 6) = ( 0.0000000 0.2601853 0.8732169), wk = 0.0250000 k( 7) = ( 0.0000000 0.2601853 -0.4573993), wk = 0.0250000 k( 8) = ( 0.0000000 0.2601853 -0.1247453), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5203706 -0.4158176), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5203706 -0.0831635), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5203706 0.2494905), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0720860 0.2079088), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0720860 0.5405628), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0720860 0.8732169), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0720860 -0.4573993), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0720860 -0.1247453), wk = 0.0250000 k( 17) = ( 0.2500000 0.1880993 0.4158176), wk = 0.0250000 k( 18) = ( 0.2500000 0.1880993 0.7484716), wk = 0.0250000 k( 19) = ( 0.2500000 0.1880993 1.0811256), wk = 0.0250000 k( 20) = ( 0.2500000 0.1880993 -0.2494905), wk = 0.0250000 k( 21) = ( 0.2500000 0.1880993 0.0831635), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5924566 -0.2079088), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5924566 0.1247453), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5924566 0.4573993), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5924566 -0.8732169), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5924566 -0.5405628), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3322713 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3322713 0.3326540), wk = 0.0500000 k( 29) = ( 0.2500000 -0.3322713 0.6653081), wk = 0.0500000 k( 30) = ( -0.5000000 0.1441720 -0.4158176), wk = 0.0125000 k( 31) = ( -0.5000000 0.1441720 -0.0831635), wk = 0.0250000 k( 32) = ( -0.5000000 0.1441720 0.2494905), wk = 0.0250000 k( 33) = ( -0.5000000 0.4043574 -0.2079088), wk = 0.0250000 k( 34) = ( -0.5000000 0.4043574 0.1247453), wk = 0.0250000 k( 35) = ( -0.5000000 0.4043574 0.4573993), wk = 0.0250000 k( 36) = ( -0.5000000 0.4043574 -0.8732169), wk = 0.0250000 k( 37) = ( -0.5000000 0.4043574 -0.5405628), wk = 0.0250000 k( 38) = ( -0.5000000 -0.3761986 -0.8316351), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3761986 -0.4989811), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3761986 -0.1663270), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 197189 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 146419 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 520, 124) NL pseudopotentials 0.89 Mb ( 260, 224) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2740) G-vector shells 0.01 Mb ( 1327) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.94 Mb ( 520, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.85 Mb ( 224, 2, 124) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 103.94933, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 17.7 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 61.5 secs total energy = -876.35228509 Ry Harris-Foulkes estimate = -879.03999205 Ry estimated scf accuracy < 3.66149665 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 3.4 total cpu time spent up to now is 109.3 secs total energy = -877.27418568 Ry Harris-Foulkes estimate = -878.24511550 Ry estimated scf accuracy < 1.86575130 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 147.9 secs total energy = -877.70380360 Ry Harris-Foulkes estimate = -877.71062229 Ry estimated scf accuracy < 0.02513909 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 5.9 total cpu time spent up to now is 209.1 secs total energy = -877.70950786 Ry Harris-Foulkes estimate = -877.70981143 Ry estimated scf accuracy < 0.00096611 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 3.4 total cpu time spent up to now is 250.4 secs total energy = -877.70978017 Ry Harris-Foulkes estimate = -877.70977289 Ry estimated scf accuracy < 0.00001521 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 297.2 secs total energy = -877.70978968 Ry Harris-Foulkes estimate = -877.70978815 Ry estimated scf accuracy < 0.00000209 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.6 total cpu time spent up to now is 333.3 secs total energy = -877.70979039 Ry Harris-Foulkes estimate = -877.70979039 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 3.0 total cpu time spent up to now is 370.6 secs total energy = -877.70979040 Ry Harris-Foulkes estimate = -877.70979040 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-12, avg # of iterations = 2.5 total cpu time spent up to now is 407.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18331 PWs) bands (ev): -48.9660 -48.9660 -48.9618 -48.9618 -48.9618 -48.9618 -48.9616 -48.9616 -48.9613 -48.9613 -48.9611 -48.9611 -48.9611 -48.9611 -48.9572 -48.9572 -21.0337 -21.0337 -21.0235 -21.0235 -21.0209 -21.0209 -21.0201 -21.0201 -21.0194 -21.0194 -21.0174 -21.0174 -21.0169 -21.0169 -20.9920 -20.9920 -20.8658 -20.8658 -20.8590 -20.8590 -20.8559 -20.8559 -20.8554 -20.8554 -20.8521 -20.8521 -20.8503 -20.8503 -20.8477 -20.8477 -20.8467 -20.8467 -20.8256 -20.8256 -20.8250 -20.8250 -20.8205 -20.8205 -20.8181 -20.8181 -20.8168 -20.8168 -20.8145 -20.8145 -20.8052 -20.8052 -20.8000 -20.8000 -11.0723 -11.0723 -10.9553 -10.9553 -10.9466 -10.9466 -10.9375 -10.9375 -1.7748 -1.7748 -1.7735 -1.7735 -1.6883 -1.6883 -1.6875 -1.6875 -0.8699 -0.8699 -0.4907 -0.4907 -0.4227 -0.4227 -0.4223 -0.4223 -0.2705 -0.2705 -0.2504 -0.2504 -0.1650 -0.1650 -0.1634 -0.1634 0.1270 0.1270 0.7787 0.7787 0.8561 0.8561 1.0583 1.0583 4.9949 4.9949 5.0394 5.0394 6.2419 6.2419 6.2445 6.2445 6.7575 6.7575 6.7728 6.7728 6.8317 6.8317 6.8320 6.8320 7.1469 7.1469 8.2116 8.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3327 ( 18303 PWs) bands (ev): -48.9655 -48.9655 -48.9620 -48.9620 -48.9617 -48.9617 -48.9617 -48.9617 -48.9612 -48.9612 -48.9612 -48.9612 -48.9609 -48.9609 -48.9575 -48.9575 -21.0322 -21.0322 -21.0220 -21.0220 -21.0205 -21.0205 -21.0186 -21.0186 -21.0181 -21.0181 -21.0167 -21.0167 -21.0158 -21.0158 -20.9952 -20.9952 -20.8626 -20.8626 -20.8587 -20.8587 -20.8557 -20.8557 -20.8529 -20.8529 -20.8496 -20.8496 -20.8483 -20.8483 -20.8458 -20.8458 -20.8445 -20.8445 -20.8278 -20.8278 -20.8274 -20.8274 -20.8254 -20.8254 -20.8211 -20.8211 -20.8199 -20.8199 -20.8175 -20.8175 -20.8050 -20.8050 -20.8011 -20.8011 -11.0501 -11.0501 -10.9634 -10.9634 -10.9563 -10.9563 -10.9410 -10.9410 -1.8143 -1.8143 -1.7590 -1.7590 -1.7550 -1.7550 -1.7043 -1.7043 -0.7575 -0.7575 -0.6484 -0.6484 -0.5046 -0.5046 -0.5017 -0.5017 -0.3426 -0.3426 -0.1376 -0.1376 -0.0592 -0.0592 0.0576 0.0576 0.2029 0.2029 0.7959 0.7959 0.8576 0.8576 0.9502 0.9502 5.3006 5.3006 5.3328 5.3328 6.2286 6.2286 6.3149 6.3149 6.5552 6.5552 6.7286 6.7286 6.7629 6.7629 6.7923 6.7923 6.8913 6.8913 7.5393 7.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6653 ( 18298 PWs) bands (ev): -48.9644 -48.9644 -48.9631 -48.9631 -48.9616 -48.9616 -48.9616 -48.9616 -48.9614 -48.9614 -48.9614 -48.9614 -48.9598 -48.9598 -48.9586 -48.9586 -21.0283 -21.0283 -21.0241 -21.0241 -21.0162 -21.0162 -21.0159 -21.0159 -21.0153 -21.0153 -21.0147 -21.0147 -21.0135 -21.0135 -21.0037 -21.0037 -20.8585 -20.8585 -20.8573 -20.8573 -20.8521 -20.8521 -20.8456 -20.8456 -20.8441 -20.8441 -20.8424 -20.8424 -20.8407 -20.8407 -20.8405 -20.8405 -20.8376 -20.8376 -20.8339 -20.8339 -20.8313 -20.8313 -20.8281 -20.8281 -20.8270 -20.8270 -20.8248 -20.8248 -20.8042 -20.8042 -20.8029 -20.8029 -11.0011 -11.0011 -10.9755 -10.9755 -10.9728 -10.9728 -10.9594 -10.9594 -1.8777 -1.8777 -1.8601 -1.8601 -1.8169 -1.8169 -1.8135 -1.8135 -0.5037 -0.5037 -0.4743 -0.4743 -0.4311 -0.4311 -0.4277 -0.4277 -0.3715 -0.3715 -0.1580 -0.1580 -0.0198 -0.0198 0.0073 0.0073 0.5756 0.5756 0.6115 0.6115 0.6445 0.6445 0.7835 0.7835 5.9197 5.9197 5.9646 5.9646 6.2854 6.2854 6.3824 6.3824 6.6165 6.6165 6.6410 6.6410 6.6578 6.6578 6.6933 6.6933 6.8034 6.8034 6.8501 6.8501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2602 0.2079 ( 18299 PWs) bands (ev): -48.9655 -48.9655 -48.9627 -48.9627 -48.9620 -48.9620 -48.9617 -48.9617 -48.9612 -48.9612 -48.9608 -48.9608 -48.9602 -48.9602 -48.9576 -48.9576 -21.0319 -21.0319 -21.0227 -21.0227 -21.0221 -21.0221 -21.0197 -21.0197 -21.0192 -21.0192 -21.0166 -21.0166 -21.0129 -21.0129 -20.9952 -20.9952 -20.8629 -20.8629 -20.8585 -20.8585 -20.8565 -20.8565 -20.8540 -20.8540 -20.8510 -20.8510 -20.8495 -20.8495 -20.8472 -20.8472 -20.8438 -20.8438 -20.8294 -20.8294 -20.8262 -20.8262 -20.8245 -20.8245 -20.8187 -20.8187 -20.8161 -20.8161 -20.8137 -20.8137 -20.8072 -20.8072 -20.8028 -20.8028 -11.0501 -11.0501 -10.9637 -10.9637 -10.9535 -10.9535 -10.9437 -10.9437 -1.8586 -1.8586 -1.8240 -1.8240 -1.6473 -1.6473 -1.6465 -1.6465 -0.7973 -0.7973 -0.6828 -0.6828 -0.5813 -0.5813 -0.3847 -0.3847 -0.3582 -0.3582 -0.1686 -0.1686 -0.0916 -0.0916 0.0341 0.0341 0.2568 0.2568 0.8357 0.8357 0.8430 0.8430 0.9771 0.9771 5.1835 5.1835 5.2206 5.2206 6.1205 6.1205 6.1990 6.1990 6.5267 6.5267 6.6618 6.6618 6.8460 6.8460 6.8671 6.8671 7.1557 7.1557 7.7937 7.7937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2602 0.5406 ( 18291 PWs) bands (ev): -48.9646 -48.9646 -48.9630 -48.9630 -48.9625 -48.9625 -48.9616 -48.9616 -48.9613 -48.9613 -48.9604 -48.9604 -48.9599 -48.9599 -48.9584 -48.9584 -21.0291 -21.0291 -21.0231 -21.0231 -21.0218 -21.0218 -21.0180 -21.0180 -21.0168 -21.0168 -21.0156 -21.0156 -21.0086 -21.0086 -21.0018 -21.0018 -20.8590 -20.8590 -20.8571 -20.8571 -20.8555 -20.8555 -20.8513 -20.8513 -20.8496 -20.8496 -20.8459 -20.8459 -20.8418 -20.8418 -20.8376 -20.8376 -20.8361 -20.8361 -20.8339 -20.8339 -20.8283 -20.8283 -20.8246 -20.8246 -20.8199 -20.8199 -20.8166 -20.8166 -20.8064 -20.8064 -20.8039 -20.8039 -11.0113 -11.0113 -10.9824 -10.9824 -10.9651 -10.9651 -10.9510 -10.9510 -1.8883 -1.8883 -1.8609 -1.8609 -1.7222 -1.7222 -1.7151 -1.7151 -0.6604 -0.6604 -0.6118 -0.6118 -0.5596 -0.5596 -0.4712 -0.4712 -0.3214 -0.3214 -0.1060 -0.1060 -0.0436 -0.0436 -0.0191 -0.0191 0.5529 0.5529 0.6918 0.6918 0.7945 0.7945 0.8605 0.8605 5.7480 5.7480 5.8033 5.8033 6.0147 6.0147 6.1014 6.1014 6.2501 6.2501 6.3788 6.3788 6.6670 6.6670 6.7724 6.7724 7.2933 7.2933 7.6664 7.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2602 0.8732 ( 18273 PWs) bands (ev): -48.9637 -48.9637 -48.9634 -48.9634 -48.9632 -48.9632 -48.9615 -48.9615 -48.9614 -48.9614 -48.9598 -48.9598 -48.9595 -48.9595 -48.9592 -48.9592 -21.0259 -21.0259 -21.0249 -21.0249 -21.0226 -21.0226 -21.0175 -21.0175 -21.0148 -21.0148 -21.0109 -21.0109 -21.0087 -21.0087 -21.0070 -21.0070 -20.8584 -20.8584 -20.8576 -20.8576 -20.8505 -20.8505 -20.8484 -20.8484 -20.8463 -20.8463 -20.8441 -20.8441 -20.8430 -20.8430 -20.8411 -20.8411 -20.8348 -20.8348 -20.8333 -20.8333 -20.8311 -20.8311 -20.8300 -20.8300 -20.8214 -20.8214 -20.8192 -20.8192 -20.8055 -20.8055 -20.8050 -20.8050 -10.9905 -10.9905 -10.9784 -10.9784 -10.9708 -10.9708 -10.9693 -10.9693 -1.9101 -1.9101 -1.9065 -1.9065 -1.7669 -1.7669 -1.7620 -1.7620 -0.5883 -0.5883 -0.5571 -0.5571 -0.3945 -0.3945 -0.3654 -0.3654 -0.2282 -0.2282 -0.2056 -0.2056 -0.1122 -0.1122 0.0010 0.0010 0.5240 0.5240 0.6608 0.6608 0.7315 0.7315 0.7758 0.7758 5.8167 5.8167 5.8598 5.8598 6.0685 6.0685 6.1093 6.1093 6.4214 6.4214 6.5027 6.5027 6.9521 6.9521 7.0340 7.0340 7.1740 7.1741 7.2839 7.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2602-0.4574 ( 18295 PWs) bands (ev): -48.9649 -48.9649 -48.9630 -48.9630 -48.9623 -48.9623 -48.9617 -48.9617 -48.9612 -48.9612 -48.9606 -48.9606 -48.9600 -48.9600 -48.9581 -48.9581 -21.0300 -21.0300 -21.0231 -21.0231 -21.0213 -21.0213 -21.0185 -21.0185 -21.0179 -21.0179 -21.0161 -21.0161 -21.0096 -21.0096 -20.9997 -20.9997 -20.8593 -20.8593 -20.8582 -20.8582 -20.8560 -20.8560 -20.8522 -20.8522 -20.8502 -20.8502 -20.8470 -20.8470 -20.8437 -20.8437 -20.8391 -20.8391 -20.8344 -20.8344 -20.8312 -20.8312 -20.8274 -20.8274 -20.8228 -20.8228 -20.8190 -20.8190 -20.8155 -20.8155 -20.8067 -20.8067 -20.8035 -20.8035 -11.0226 -11.0226 -10.9778 -10.9778 -10.9620 -10.9620 -10.9478 -10.9478 -1.8782 -1.8782 -1.8417 -1.8417 -1.6983 -1.6983 -1.6939 -1.6939 -0.6804 -0.6804 -0.6653 -0.6653 -0.6200 -0.6200 -0.4487 -0.4487 -0.3491 -0.3491 -0.1095 -0.1095 -0.0356 -0.0356 -0.0058 -0.0058 0.4793 0.4793 0.7505 0.7505 0.8498 0.8498 0.8723 0.8723 5.6013 5.6013 5.6318 5.6318 6.0935 6.0935 6.1799 6.1799 6.2341 6.2341 6.3536 6.3536 6.7022 6.7022 6.7852 6.7852 7.2548 7.2548 7.7075 7.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2602-0.1247 ( 18313 PWs) bands (ev): -48.9656 -48.9656 -48.9625 -48.9625 -48.9622 -48.9622 -48.9617 -48.9617 -48.9613 -48.9613 -48.9607 -48.9607 -48.9603 -48.9603 -48.9575 -48.9575 -21.0323 -21.0323 -21.0225 -21.0225 -21.0223 -21.0223 -21.0204 -21.0204 -21.0190 -21.0190 -21.0163 -21.0163 -21.0140 -21.0140 -20.9944 -20.9944 -20.8637 -20.8637 -20.8584 -20.8584 -20.8567 -20.8567 -20.8542 -20.8542 -20.8512 -20.8512 -20.8502 -20.8502 -20.8474 -20.8474 -20.8449 -20.8449 -20.8282 -20.8282 -20.8262 -20.8262 -20.8232 -20.8232 -20.8180 -20.8180 -20.8153 -20.8153 -20.8137 -20.8137 -20.8073 -20.8073 -20.8027 -20.8027 -11.0554 -11.0554 -10.9605 -10.9605 -10.9519 -10.9519 -10.9434 -10.9434 -1.8546 -1.8546 -1.8313 -1.8313 -1.6415 -1.6415 -1.6369 -1.6369 -0.8198 -0.8198 -0.6620 -0.6620 -0.5289 -0.5289 -0.4007 -0.4007 -0.3248 -0.3248 -0.1870 -0.1870 -0.1050 -0.1050 0.0070 0.0070 0.2158 0.2158 0.8135 0.8135 0.8533 0.8533 0.9980 0.9980 5.1059 5.1059 5.1440 5.1440 6.1236 6.1236 6.1748 6.1748 6.6508 6.6508 6.7597 6.7597 6.8666 6.8666 6.9025 6.9025 7.1127 7.1127 7.8085 7.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5204-0.4158 ( 18302 PWs) bands (ev): -48.9642 -48.9642 -48.9642 -48.9642 -48.9620 -48.9620 -48.9620 -48.9620 -48.9609 -48.9609 -48.9609 -48.9609 -48.9588 -48.9588 -48.9588 -48.9588 -21.0274 -21.0274 -21.0274 -21.0274 -21.0197 -21.0197 -21.0197 -21.0197 -21.0176 -21.0176 -21.0176 -21.0176 -21.0037 -21.0037 -21.0037 -21.0037 -20.8582 -20.8582 -20.8582 -20.8582 -20.8557 -20.8557 -20.8556 -20.8556 -20.8501 -20.8501 -20.8501 -20.8501 -20.8401 -20.8401 -20.8401 -20.8401 -20.8343 -20.8343 -20.8343 -20.8343 -20.8239 -20.8239 -20.8239 -20.8239 -20.8122 -20.8122 -20.8122 -20.8122 -20.8083 -20.8083 -20.8083 -20.8083 -11.0015 -11.0015 -11.0015 -11.0015 -10.9537 -10.9537 -10.9537 -10.9537 -1.8792 -1.8792 -1.8792 -1.8792 -1.6425 -1.6425 -1.6425 -1.6425 -0.7483 -0.7483 -0.7483 -0.7483 -0.5641 -0.5641 -0.5641 -0.5641 -0.2071 -0.2071 -0.2071 -0.2071 -0.0230 -0.0230 -0.0230 -0.0230 0.6546 0.6546 0.6546 0.6546 0.8924 0.8924 0.8924 0.8924 5.7703 5.7703 5.7703 5.7703 5.7890 5.7890 5.7890 5.7890 6.1884 6.1884 6.1884 6.1884 6.8325 6.8325 6.8325 6.8325 7.6685 7.6685 7.6685 7.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5204-0.0832 ( 18279 PWs) bands (ev): -48.9646 -48.9646 -48.9633 -48.9633 -48.9628 -48.9628 -48.9616 -48.9616 -48.9613 -48.9613 -48.9600 -48.9600 -48.9596 -48.9596 -48.9584 -48.9584 -21.0286 -21.0286 -21.0245 -21.0245 -21.0226 -21.0226 -21.0204 -21.0204 -21.0166 -21.0166 -21.0139 -21.0139 -21.0107 -21.0107 -20.9995 -20.9995 -20.8597 -20.8597 -20.8575 -20.8575 -20.8567 -20.8567 -20.8521 -20.8521 -20.8494 -20.8494 -20.8478 -20.8478 -20.8467 -20.8467 -20.8432 -20.8432 -20.8319 -20.8319 -20.8286 -20.8286 -20.8270 -20.8270 -20.8226 -20.8226 -20.8134 -20.8134 -20.8102 -20.8102 -20.8094 -20.8094 -20.8088 -20.8088 -11.0236 -11.0236 -10.9705 -10.9705 -10.9591 -10.9591 -10.9569 -10.9569 -1.9080 -1.9080 -1.8984 -1.8984 -1.6585 -1.6585 -1.6541 -1.6541 -0.7492 -0.7492 -0.6812 -0.6812 -0.4890 -0.4890 -0.3783 -0.3783 -0.3272 -0.3272 -0.1482 -0.1482 -0.0891 -0.0891 0.0055 0.0055 0.4155 0.4155 0.7741 0.7741 0.8296 0.8296 0.8932 0.8932 5.3336 5.3336 5.3645 5.3645 6.0478 6.0478 6.0938 6.0938 6.6144 6.6144 6.6930 6.6930 6.8415 6.8415 6.9261 6.9261 7.1475 7.1475 7.4791 7.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5204 0.2495 ( 18280 PWs) bands (ev): -48.9644 -48.9644 -48.9638 -48.9638 -48.9624 -48.9624 -48.9617 -48.9617 -48.9612 -48.9612 -48.9605 -48.9605 -48.9592 -48.9592 -48.9586 -48.9586 -21.0282 -21.0282 -21.0262 -21.0262 -21.0208 -21.0208 -21.0199 -21.0199 -21.0173 -21.0173 -21.0163 -21.0163 -21.0071 -21.0071 -21.0010 -21.0010 -20.8592 -20.8592 -20.8573 -20.8573 -20.8566 -20.8566 -20.8541 -20.8541 -20.8503 -20.8503 -20.8489 -20.8489 -20.8441 -20.8441 -20.8390 -20.8390 -20.8359 -20.8359 -20.8301 -20.8301 -20.8256 -20.8256 -20.8230 -20.8230 -20.8130 -20.8130 -20.8112 -20.8112 -20.8088 -20.8088 -20.8083 -20.8083 -11.0155 -11.0155 -10.9852 -10.9852 -10.9553 -10.9553 -10.9543 -10.9543 -1.8943 -1.8943 -1.8824 -1.8824 -1.6523 -1.6523 -1.6442 -1.6442 -0.7737 -0.7737 -0.6553 -0.6553 -0.6185 -0.6185 -0.4677 -0.4677 -0.2543 -0.2543 -0.1694 -0.1694 -0.0662 -0.0662 0.0051 0.0051 0.5245 0.5245 0.7523 0.7523 0.8456 0.8456 0.9053 0.9053 5.4891 5.4891 5.5153 5.5153 5.9904 5.9904 6.0967 6.0967 6.2261 6.2261 6.3676 6.3676 6.8190 6.8190 6.8697 6.8697 7.4398 7.4398 7.8410 7.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0721 0.2079 ( 18299 PWs) bands (ev): -48.9655 -48.9655 -48.9627 -48.9627 -48.9620 -48.9620 -48.9617 -48.9617 -48.9612 -48.9612 -48.9608 -48.9608 -48.9602 -48.9602 -48.9576 -48.9576 -21.0319 -21.0319 -21.0227 -21.0227 -21.0221 -21.0221 -21.0197 -21.0197 -21.0192 -21.0192 -21.0166 -21.0166 -21.0129 -21.0129 -20.9952 -20.9952 -20.8629 -20.8629 -20.8585 -20.8585 -20.8565 -20.8565 -20.8540 -20.8540 -20.8510 -20.8510 -20.8495 -20.8495 -20.8472 -20.8472 -20.8438 -20.8438 -20.8294 -20.8294 -20.8262 -20.8262 -20.8245 -20.8245 -20.8187 -20.8187 -20.8161 -20.8161 -20.8137 -20.8137 -20.8072 -20.8072 -20.8028 -20.8028 -11.0501 -11.0501 -10.9637 -10.9637 -10.9535 -10.9535 -10.9437 -10.9437 -1.8586 -1.8586 -1.8240 -1.8240 -1.6473 -1.6473 -1.6465 -1.6465 -0.7973 -0.7973 -0.6828 -0.6828 -0.5813 -0.5813 -0.3847 -0.3847 -0.3582 -0.3582 -0.1686 -0.1686 -0.0916 -0.0916 0.0341 0.0341 0.2568 0.2568 0.8357 0.8357 0.8430 0.8430 0.9770 0.9770 5.1835 5.1835 5.2206 5.2206 6.1205 6.1205 6.1990 6.1990 6.5267 6.5267 6.6618 6.6618 6.8460 6.8460 6.8671 6.8671 7.1557 7.1557 7.7937 7.7937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0721 0.5406 ( 18291 PWs) bands (ev): -48.9646 -48.9646 -48.9630 -48.9630 -48.9625 -48.9625 -48.9616 -48.9616 -48.9613 -48.9613 -48.9604 -48.9604 -48.9599 -48.9599 -48.9584 -48.9584 -21.0291 -21.0291 -21.0231 -21.0231 -21.0218 -21.0218 -21.0180 -21.0180 -21.0168 -21.0168 -21.0156 -21.0156 -21.0086 -21.0086 -21.0018 -21.0018 -20.8590 -20.8590 -20.8571 -20.8571 -20.8555 -20.8555 -20.8513 -20.8513 -20.8496 -20.8496 -20.8459 -20.8459 -20.8418 -20.8418 -20.8376 -20.8376 -20.8361 -20.8361 -20.8339 -20.8339 -20.8283 -20.8283 -20.8246 -20.8246 -20.8199 -20.8199 -20.8166 -20.8166 -20.8064 -20.8064 -20.8039 -20.8039 -11.0113 -11.0113 -10.9824 -10.9824 -10.9651 -10.9651 -10.9510 -10.9510 -1.8883 -1.8883 -1.8609 -1.8609 -1.7222 -1.7222 -1.7151 -1.7151 -0.6604 -0.6604 -0.6118 -0.6118 -0.5596 -0.5596 -0.4712 -0.4712 -0.3214 -0.3214 -0.1060 -0.1060 -0.0436 -0.0436 -0.0191 -0.0191 0.5529 0.5529 0.6918 0.6918 0.7945 0.7945 0.8605 0.8605 5.7480 5.7480 5.8033 5.8033 6.0147 6.0147 6.1014 6.1014 6.2501 6.2501 6.3788 6.3788 6.6670 6.6670 6.7724 6.7724 7.2933 7.2933 7.6664 7.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0721 0.8732 ( 18273 PWs) bands (ev): -48.9637 -48.9637 -48.9634 -48.9634 -48.9632 -48.9632 -48.9615 -48.9615 -48.9614 -48.9614 -48.9598 -48.9598 -48.9595 -48.9595 -48.9592 -48.9592 -21.0259 -21.0259 -21.0249 -21.0249 -21.0226 -21.0226 -21.0175 -21.0175 -21.0148 -21.0148 -21.0109 -21.0109 -21.0087 -21.0087 -21.0070 -21.0070 -20.8584 -20.8584 -20.8576 -20.8576 -20.8505 -20.8505 -20.8484 -20.8484 -20.8463 -20.8463 -20.8441 -20.8441 -20.8430 -20.8430 -20.8411 -20.8411 -20.8348 -20.8348 -20.8333 -20.8333 -20.8311 -20.8311 -20.8300 -20.8300 -20.8214 -20.8214 -20.8192 -20.8192 -20.8055 -20.8055 -20.8050 -20.8050 -10.9905 -10.9905 -10.9784 -10.9784 -10.9708 -10.9708 -10.9693 -10.9693 -1.9101 -1.9101 -1.9065 -1.9065 -1.7669 -1.7669 -1.7620 -1.7620 -0.5883 -0.5883 -0.5571 -0.5571 -0.3945 -0.3945 -0.3654 -0.3654 -0.2282 -0.2282 -0.2056 -0.2056 -0.1122 -0.1122 0.0010 0.0010 0.5240 0.5240 0.6608 0.6608 0.7315 0.7315 0.7758 0.7758 5.8167 5.8167 5.8598 5.8598 6.0685 6.0685 6.1093 6.1093 6.4214 6.4214 6.5027 6.5027 6.9521 6.9521 7.0340 7.0340 7.1740 7.1740 7.2839 7.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0721-0.4574 ( 18295 PWs) bands (ev): -48.9649 -48.9649 -48.9630 -48.9630 -48.9623 -48.9623 -48.9617 -48.9617 -48.9612 -48.9612 -48.9606 -48.9606 -48.9600 -48.9600 -48.9581 -48.9581 -21.0300 -21.0300 -21.0231 -21.0231 -21.0213 -21.0213 -21.0185 -21.0185 -21.0179 -21.0179 -21.0161 -21.0161 -21.0096 -21.0096 -20.9997 -20.9997 -20.8593 -20.8593 -20.8582 -20.8582 -20.8560 -20.8560 -20.8522 -20.8522 -20.8502 -20.8502 -20.8470 -20.8470 -20.8437 -20.8437 -20.8391 -20.8391 -20.8344 -20.8344 -20.8312 -20.8312 -20.8274 -20.8274 -20.8228 -20.8228 -20.8190 -20.8190 -20.8155 -20.8155 -20.8067 -20.8067 -20.8035 -20.8035 -11.0226 -11.0226 -10.9778 -10.9778 -10.9620 -10.9620 -10.9478 -10.9478 -1.8782 -1.8782 -1.8417 -1.8417 -1.6983 -1.6983 -1.6939 -1.6939 -0.6804 -0.6804 -0.6653 -0.6653 -0.6200 -0.6200 -0.4487 -0.4487 -0.3491 -0.3491 -0.1095 -0.1095 -0.0356 -0.0356 -0.0058 -0.0058 0.4793 0.4793 0.7505 0.7505 0.8498 0.8498 0.8723 0.8723 5.6013 5.6013 5.6318 5.6318 6.0935 6.0935 6.1799 6.1799 6.2341 6.2341 6.3536 6.3536 6.7022 6.7022 6.7852 6.7852 7.2548 7.2548 7.7075 7.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0721-0.1247 ( 18313 PWs) bands (ev): -48.9656 -48.9656 -48.9625 -48.9625 -48.9622 -48.9622 -48.9617 -48.9617 -48.9613 -48.9613 -48.9607 -48.9607 -48.9603 -48.9603 -48.9575 -48.9575 -21.0323 -21.0323 -21.0225 -21.0225 -21.0223 -21.0223 -21.0204 -21.0204 -21.0190 -21.0190 -21.0163 -21.0163 -21.0140 -21.0140 -20.9944 -20.9944 -20.8637 -20.8637 -20.8584 -20.8584 -20.8567 -20.8567 -20.8542 -20.8542 -20.8512 -20.8512 -20.8502 -20.8502 -20.8474 -20.8474 -20.8449 -20.8449 -20.8282 -20.8282 -20.8262 -20.8262 -20.8232 -20.8232 -20.8180 -20.8180 -20.8153 -20.8153 -20.8137 -20.8137 -20.8073 -20.8073 -20.8027 -20.8027 -11.0554 -11.0554 -10.9605 -10.9605 -10.9519 -10.9519 -10.9434 -10.9434 -1.8546 -1.8546 -1.8313 -1.8313 -1.6415 -1.6415 -1.6369 -1.6369 -0.8198 -0.8198 -0.6620 -0.6620 -0.5289 -0.5289 -0.4007 -0.4007 -0.3248 -0.3248 -0.1870 -0.1870 -0.1050 -0.1050 0.0070 0.0070 0.2158 0.2158 0.8135 0.8135 0.8533 0.8533 0.9979 0.9979 5.1059 5.1059 5.1440 5.1440 6.1236 6.1236 6.1748 6.1748 6.6508 6.6508 6.7597 6.7597 6.8666 6.8666 6.9025 6.9025 7.1127 7.1127 7.8085 7.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1881 0.4158 ( 18273 PWs) bands (ev): -48.9646 -48.9646 -48.9631 -48.9631 -48.9631 -48.9631 -48.9616 -48.9616 -48.9614 -48.9614 -48.9598 -48.9598 -48.9598 -48.9598 -48.9584 -48.9584 -21.0286 -21.0286 -21.0237 -21.0237 -21.0234 -21.0234 -21.0204 -21.0204 -21.0165 -21.0165 -21.0125 -21.0125 -21.0123 -21.0123 -20.9993 -20.9993 -20.8598 -20.8598 -20.8576 -20.8576 -20.8567 -20.8567 -20.8515 -20.8515 -20.8492 -20.8492 -20.8483 -20.8483 -20.8462 -20.8462 -20.8444 -20.8444 -20.8305 -20.8305 -20.8297 -20.8297 -20.8268 -20.8268 -20.8226 -20.8226 -20.8134 -20.8134 -20.8099 -20.8099 -20.8094 -20.8094 -20.8090 -20.8090 -11.0246 -11.0246 -10.9664 -10.9664 -10.9620 -10.9620 -10.9572 -10.9572 -1.9095 -1.9095 -1.9020 -1.9020 -1.6584 -1.6584 -1.6568 -1.6568 -0.7412 -0.7412 -0.6896 -0.6896 -0.4412 -0.4412 -0.3881 -0.3881 -0.3370 -0.3370 -0.1492 -0.1492 -0.0874 -0.0874 0.0025 0.0025 0.3982 0.3982 0.7676 0.7676 0.8371 0.8371 0.8886 0.8886 5.3137 5.3137 5.3450 5.3450 6.0559 6.0559 6.0865 6.0865 6.7309 6.7309 6.7485 6.7485 6.8361 6.8361 6.9740 6.9740 7.0612 7.0612 7.3699 7.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1881 0.7485 ( 18306 PWs) bands (ev): -48.9634 -48.9634 -48.9631 -48.9631 -48.9631 -48.9631 -48.9627 -48.9627 -48.9602 -48.9602 -48.9599 -48.9599 -48.9599 -48.9599 -48.9595 -48.9595 -21.0238 -21.0238 -21.0226 -21.0226 -21.0223 -21.0223 -21.0210 -21.0210 -21.0126 -21.0126 -21.0104 -21.0104 -21.0103 -21.0103 -21.0079 -21.0079 -20.8534 -20.8534 -20.8531 -20.8531 -20.8521 -20.8521 -20.8518 -20.8518 -20.8458 -20.8458 -20.8438 -20.8438 -20.8423 -20.8423 -20.8399 -20.8399 -20.8385 -20.8385 -20.8362 -20.8362 -20.8345 -20.8345 -20.8327 -20.8327 -20.8126 -20.8126 -20.8121 -20.8121 -20.8120 -20.8120 -20.8113 -20.8113 -10.9853 -10.9853 -10.9770 -10.9770 -10.9760 -10.9760 -10.9703 -10.9703 -1.8790 -1.8790 -1.8760 -1.8760 -1.8356 -1.8356 -1.8327 -1.8327 -0.4703 -0.4703 -0.4552 -0.4552 -0.4353 -0.4353 -0.4208 -0.4208 -0.1761 -0.1761 -0.1299 -0.1299 -0.1092 -0.1092 -0.0782 -0.0782 0.5851 0.5851 0.6439 0.6439 0.6541 0.6541 0.6780 0.6780 6.0504 6.0504 6.0640 6.0640 6.1988 6.1988 6.2387 6.2387 6.6089 6.6089 6.6829 6.6829 6.8698 6.8698 6.8786 6.8786 6.9254 6.9254 6.9571 6.9571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1881 1.0811 ( 18277 PWs) bands (ev): -48.9641 -48.9641 -48.9631 -48.9631 -48.9631 -48.9631 -48.9621 -48.9621 -48.9608 -48.9608 -48.9598 -48.9598 -48.9598 -48.9598 -48.9589 -48.9589 -21.0264 -21.0264 -21.0230 -21.0230 -21.0227 -21.0227 -21.0189 -21.0189 -21.0165 -21.0165 -21.0112 -21.0112 -21.0110 -21.0110 -21.0033 -21.0033 -20.8563 -20.8563 -20.8550 -20.8550 -20.8536 -20.8536 -20.8516 -20.8516 -20.8488 -20.8488 -20.8450 -20.8450 -20.8442 -20.8442 -20.8429 -20.8429 -20.8339 -20.8339 -20.8333 -20.8333 -20.8317 -20.8317 -20.8272 -20.8272 -20.8131 -20.8131 -20.8113 -20.8113 -20.8109 -20.8109 -20.8103 -20.8103 -11.0045 -11.0045 -10.9732 -10.9732 -10.9704 -10.9704 -10.9611 -10.9611 -1.8991 -1.8991 -1.8918 -1.8918 -1.7591 -1.7591 -1.7535 -1.7535 -0.6057 -0.6057 -0.5696 -0.5696 -0.4489 -0.4489 -0.3901 -0.3901 -0.2884 -0.2884 -0.1305 -0.1305 -0.0854 -0.0854 -0.0093 -0.0093 0.4843 0.4843 0.7175 0.7175 0.7617 0.7617 0.7642 0.7642 5.7207 5.7207 5.7484 5.7484 6.1535 6.1535 6.2392 6.2392 6.4812 6.4812 6.5907 6.5907 6.8411 6.8411 6.9152 6.9152 6.9568 6.9568 7.1124 7.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1881-0.2495 ( 18306 PWs) bands (ev): -48.9650 -48.9650 -48.9631 -48.9631 -48.9631 -48.9631 -48.9618 -48.9618 -48.9612 -48.9612 -48.9598 -48.9598 -48.9598 -48.9598 -48.9581 -48.9581 -21.0303 -21.0303 -21.0244 -21.0244 -21.0242 -21.0242 -21.0228 -21.0228 -21.0155 -21.0155 -21.0137 -21.0137 -21.0136 -21.0136 -20.9964 -20.9964 -20.8625 -20.8625 -20.8600 -20.8600 -20.8591 -20.8591 -20.8520 -20.8520 -20.8507 -20.8507 -20.8492 -20.8492 -20.8474 -20.8474 -20.8453 -20.8453 -20.8281 -20.8281 -20.8274 -20.8274 -20.8224 -20.8224 -20.8193 -20.8193 -20.8137 -20.8137 -20.8086 -20.8086 -20.8080 -20.8080 -20.8078 -20.8078 -11.0415 -11.0415 -10.9593 -10.9593 -10.9565 -10.9565 -10.9538 -10.9538 -1.9219 -1.9219 -1.9179 -1.9179 -1.5741 -1.5741 -1.5714 -1.5714 -0.8305 -0.8305 -0.7194 -0.7194 -0.4155 -0.4155 -0.4122 -0.4122 -0.2904 -0.2904 -0.1894 -0.1894 -0.1143 -0.1143 -0.0655 -0.0655 0.3521 0.3521 0.7763 0.7763 0.8686 0.8686 0.9739 0.9739 4.9968 4.9968 5.0276 5.0276 5.9737 5.9737 5.9844 5.9844 6.8701 6.8701 6.9597 6.9597 6.9989 6.9989 7.0181 7.0181 7.2129 7.2129 7.6802 7.6802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1881 0.0832 ( 18288 PWs) bands (ev): -48.9652 -48.9652 -48.9631 -48.9631 -48.9631 -48.9631 -48.9620 -48.9620 -48.9610 -48.9610 -48.9598 -48.9598 -48.9598 -48.9598 -48.9578 -48.9578 -21.0312 -21.0312 -21.0248 -21.0248 -21.0246 -21.0246 -21.0239 -21.0239 -21.0154 -21.0154 -21.0145 -21.0145 -21.0138 -21.0138 -20.9949 -20.9949 -20.8639 -20.8639 -20.8614 -20.8614 -20.8602 -20.8602 -20.8533 -20.8533 -20.8505 -20.8505 -20.8494 -20.8494 -20.8482 -20.8482 -20.8455 -20.8455 -20.8267 -20.8267 -20.8262 -20.8262 -20.8199 -20.8199 -20.8177 -20.8177 -20.8138 -20.8138 -20.8077 -20.8077 -20.8072 -20.8072 -20.8070 -20.8070 -11.0510 -11.0510 -10.9568 -10.9568 -10.9548 -10.9548 -10.9487 -10.9487 -1.9331 -1.9331 -1.9325 -1.9325 -1.5295 -1.5295 -1.5287 -1.5287 -0.8718 -0.8718 -0.6674 -0.6674 -0.3998 -0.3998 -0.3959 -0.3959 -0.2344 -0.2344 -0.2294 -0.2294 -0.1584 -0.1584 -0.1552 -0.1552 0.3369 0.3369 0.7590 0.7590 0.8737 0.8737 1.0129 1.0129 4.8286 4.8286 4.8585 4.8585 5.9255 5.9255 5.9271 5.9271 6.9072 6.9072 7.0215 7.0215 7.1777 7.1777 7.1932 7.1932 7.2765 7.2765 7.9160 8.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5925-0.2079 ( 18295 PWs) bands (ev): -48.9643 -48.9643 -48.9631 -48.9631 -48.9628 -48.9628 -48.9616 -48.9616 -48.9613 -48.9613 -48.9601 -48.9601 -48.9598 -48.9598 -48.9586 -48.9586 -21.0281 -21.0281 -21.0233 -21.0233 -21.0224 -21.0224 -21.0178 -21.0178 -21.0155 -21.0155 -21.0149 -21.0149 -21.0078 -21.0078 -21.0040 -21.0040 -20.8588 -20.8588 -20.8571 -20.8571 -20.8536 -20.8536 -20.8507 -20.8507 -20.8486 -20.8486 -20.8448 -20.8448 -20.8402 -20.8402 -20.8384 -20.8384 -20.8369 -20.8369 -20.8352 -20.8352 -20.8292 -20.8292 -20.8267 -20.8267 -20.8206 -20.8206 -20.8177 -20.8177 -20.8061 -20.8061 -20.8043 -20.8043 -10.9998 -10.9998 -10.9863 -10.9863 -10.9678 -10.9678 -10.9556 -10.9556 -1.8983 -1.8983 -1.8806 -1.8806 -1.7435 -1.7435 -1.7358 -1.7358 -0.6397 -0.6397 -0.5453 -0.5453 -0.5036 -0.5036 -0.4706 -0.4706 -0.2856 -0.2856 -0.1227 -0.1227 -0.0777 -0.0777 -0.0080 -0.0080 0.6181 0.6181 0.6256 0.6256 0.7391 0.7391 0.8398 0.8398 5.8309 5.8309 5.9235 5.9235 5.9824 5.9824 6.0491 6.0491 6.3051 6.3051 6.4394 6.4394 6.6748 6.6748 6.7852 6.7852 7.3411 7.3411 7.5934 7.5934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5925 0.1247 ( 18293 PWs) bands (ev): -48.9644 -48.9644 -48.9628 -48.9628 -48.9627 -48.9627 -48.9619 -48.9619 -48.9610 -48.9610 -48.9602 -48.9602 -48.9601 -48.9601 -48.9586 -48.9586 -21.0280 -21.0280 -21.0227 -21.0227 -21.0213 -21.0213 -21.0173 -21.0173 -21.0155 -21.0155 -21.0149 -21.0149 -21.0098 -21.0098 -21.0034 -21.0034 -20.8579 -20.8579 -20.8564 -20.8564 -20.8533 -20.8533 -20.8495 -20.8495 -20.8477 -20.8477 -20.8450 -20.8450 -20.8410 -20.8410 -20.8387 -20.8387 -20.8370 -20.8370 -20.8354 -20.8354 -20.8309 -20.8309 -20.8272 -20.8272 -20.8202 -20.8202 -20.8184 -20.8184 -20.8064 -20.8064 -20.8046 -20.8046 -11.0033 -11.0033 -10.9802 -10.9802 -10.9687 -10.9687 -10.9569 -10.9569 -1.8887 -1.8887 -1.8709 -1.8709 -1.7741 -1.7741 -1.7722 -1.7722 -0.5654 -0.5654 -0.5347 -0.5347 -0.4934 -0.4934 -0.4437 -0.4437 -0.3154 -0.3154 -0.1052 -0.1052 -0.0653 -0.0653 -0.0140 -0.0140 0.5649 0.5649 0.6427 0.6427 0.7195 0.7195 0.8061 0.8061 5.8561 5.8561 5.8991 5.8991 6.1671 6.1671 6.2496 6.2496 6.3565 6.3565 6.5033 6.5033 6.6084 6.6084 6.7410 6.7410 7.1004 7.1004 7.3203 7.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5925 0.4574 ( 18284 PWs) bands (ev): -48.9641 -48.9641 -48.9639 -48.9639 -48.9630 -48.9630 -48.9621 -48.9621 -48.9608 -48.9608 -48.9598 -48.9598 -48.9591 -48.9591 -48.9588 -48.9588 -21.0280 -21.0280 -21.0262 -21.0262 -21.0241 -21.0241 -21.0217 -21.0217 -21.0154 -21.0154 -21.0118 -21.0118 -21.0075 -21.0075 -21.0027 -21.0027 -20.8621 -20.8621 -20.8601 -20.8601 -20.8560 -20.8560 -20.8531 -20.8531 -20.8511 -20.8511 -20.8433 -20.8433 -20.8420 -20.8420 -20.8406 -20.8406 -20.8339 -20.8339 -20.8281 -20.8281 -20.8253 -20.8253 -20.8244 -20.8244 -20.8215 -20.8215 -20.8154 -20.8154 -20.8048 -20.8048 -20.8028 -20.8028 -11.0070 -11.0070 -10.9819 -10.9819 -10.9707 -10.9707 -10.9508 -10.9508 -1.9318 -1.9318 -1.9261 -1.9261 -1.6184 -1.6184 -1.5887 -1.5887 -0.8413 -0.8413 -0.6632 -0.6632 -0.5308 -0.5308 -0.4165 -0.4165 -0.2276 -0.2276 -0.1943 -0.1943 -0.1133 -0.1133 -0.0245 -0.0245 0.5656 0.5656 0.7593 0.7593 0.7976 0.7976 0.9368 0.9368 5.2590 5.2590 5.2991 5.2991 5.8446 5.8446 6.0585 6.0585 6.4444 6.4444 6.6172 6.6172 6.9540 6.9540 6.9827 6.9827 7.4788 7.4788 7.8618 7.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5925-0.8732 ( 18279 PWs) bands (ev): -48.9643 -48.9643 -48.9636 -48.9636 -48.9635 -48.9635 -48.9626 -48.9626 -48.9604 -48.9604 -48.9594 -48.9594 -48.9592 -48.9592 -48.9587 -48.9587 -21.0282 -21.0282 -21.0269 -21.0269 -21.0265 -21.0265 -21.0241 -21.0241 -21.0138 -21.0138 -21.0128 -21.0128 -21.0096 -21.0096 -20.9993 -20.9993 -20.8639 -20.8639 -20.8630 -20.8630 -20.8595 -20.8595 -20.8545 -20.8545 -20.8488 -20.8488 -20.8475 -20.8475 -20.8429 -20.8429 -20.8408 -20.8408 -20.8285 -20.8285 -20.8265 -20.8265 -20.8234 -20.8234 -20.8218 -20.8218 -20.8199 -20.8199 -20.8141 -20.8141 -20.8028 -20.8028 -20.8024 -20.8024 -11.0240 -11.0240 -10.9764 -10.9764 -10.9577 -10.9577 -10.9529 -10.9529 -1.9770 -1.9770 -1.9758 -1.9758 -1.5112 -1.5112 -1.5040 -1.5040 -0.8461 -0.8461 -0.7711 -0.7711 -0.3958 -0.3958 -0.3427 -0.3427 -0.2498 -0.2498 -0.2025 -0.2025 -0.1533 -0.1533 -0.1267 -0.1267 0.4974 0.4974 0.7193 0.7193 0.8923 0.8923 0.9573 0.9573 4.8381 4.8381 4.8554 4.8554 5.8110 5.8110 5.8379 5.8379 7.0204 7.0204 7.0926 7.0926 7.1664 7.1664 7.2145 7.2145 7.4520 7.4520 7.7209 7.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5925-0.5406 ( 18289 PWs) bands (ev): -48.9641 -48.9641 -48.9640 -48.9640 -48.9631 -48.9631 -48.9623 -48.9623 -48.9607 -48.9607 -48.9597 -48.9597 -48.9590 -48.9590 -48.9589 -48.9589 -21.0279 -21.0279 -21.0270 -21.0270 -21.0247 -21.0247 -21.0227 -21.0227 -21.0153 -21.0153 -21.0110 -21.0110 -21.0088 -21.0088 -21.0014 -21.0014 -20.8629 -20.8629 -20.8611 -20.8611 -20.8574 -20.8574 -20.8532 -20.8532 -20.8513 -20.8513 -20.8437 -20.8437 -20.8423 -20.8423 -20.8413 -20.8413 -20.8322 -20.8322 -20.8269 -20.8269 -20.8244 -20.8244 -20.8234 -20.8234 -20.8216 -20.8216 -20.8148 -20.8148 -20.8042 -20.8042 -20.8025 -20.8025 -11.0133 -11.0133 -10.9749 -10.9749 -10.9726 -10.9726 -10.9498 -10.9498 -1.9454 -1.9454 -1.9436 -1.9436 -1.5800 -1.5800 -1.5476 -1.5476 -0.8709 -0.8709 -0.6949 -0.6949 -0.5195 -0.5195 -0.3795 -0.3795 -0.2247 -0.2247 -0.2086 -0.2086 -0.1281 -0.1281 -0.0447 -0.0447 0.5439 0.5439 0.7551 0.7551 0.8347 0.8347 0.9510 0.9510 5.0949 5.0949 5.1269 5.1269 5.8205 5.8205 5.9983 5.9983 6.5917 6.5917 6.7641 6.7641 7.0233 7.0233 7.0755 7.0755 7.4489 7.4489 7.9364 7.9364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3323-0.0000 ( 18280 PWs) bands (ev): -48.9653 -48.9653 -48.9622 -48.9622 -48.9617 -48.9617 -48.9617 -48.9617 -48.9612 -48.9612 -48.9612 -48.9612 -48.9607 -48.9607 -48.9577 -48.9577 -21.0314 -21.0314 -21.0221 -21.0221 -21.0193 -21.0193 -21.0179 -21.0179 -21.0175 -21.0175 -21.0163 -21.0163 -21.0154 -21.0154 -20.9970 -20.9970 -20.8610 -20.8610 -20.8583 -20.8583 -20.8558 -20.8558 -20.8513 -20.8513 -20.8483 -20.8483 -20.8472 -20.8472 -20.8447 -20.8447 -20.8434 -20.8434 -20.8292 -20.8292 -20.8287 -20.8287 -20.8276 -20.8276 -20.8227 -20.8227 -20.8215 -20.8215 -20.8191 -20.8191 -20.8048 -20.8048 -20.8015 -20.8015 -11.0390 -11.0390 -10.9669 -10.9669 -10.9607 -10.9607 -10.9436 -10.9436 -1.8324 -1.8324 -1.7841 -1.7841 -1.7649 -1.7649 -1.7271 -1.7271 -0.6984 -0.6984 -0.6305 -0.6305 -0.5157 -0.5157 -0.4986 -0.4986 -0.3665 -0.3665 -0.1005 -0.1005 -0.0339 -0.0339 0.0177 0.0177 0.3109 0.3109 0.7710 0.7710 0.8521 0.8521 0.8869 0.8869 5.4601 5.4601 5.4811 5.4811 6.2326 6.2326 6.3626 6.3626 6.4946 6.4946 6.7103 6.7103 6.7278 6.7278 6.7695 6.7695 6.7964 6.7964 7.3340 7.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3323 0.3327 ( 18291 PWs) bands (ev): -48.9650 -48.9650 -48.9625 -48.9625 -48.9625 -48.9625 -48.9622 -48.9622 -48.9608 -48.9608 -48.9604 -48.9604 -48.9604 -48.9604 -48.9580 -48.9580 -21.0307 -21.0307 -21.0233 -21.0233 -21.0216 -21.0216 -21.0208 -21.0208 -21.0181 -21.0181 -21.0113 -21.0113 -21.0110 -21.0110 -21.0001 -21.0001 -20.8612 -20.8612 -20.8589 -20.8589 -20.8574 -20.8574 -20.8517 -20.8517 -20.8508 -20.8508 -20.8441 -20.8441 -20.8407 -20.8407 -20.8379 -20.8379 -20.8333 -20.8333 -20.8303 -20.8303 -20.8279 -20.8279 -20.8273 -20.8273 -20.8210 -20.8210 -20.8177 -20.8177 -20.8042 -20.8042 -20.8009 -20.8009 -11.0207 -11.0207 -10.9755 -10.9755 -10.9706 -10.9706 -10.9435 -10.9435 -1.8831 -1.8831 -1.8313 -1.8313 -1.6781 -1.6781 -1.6546 -1.6546 -0.7852 -0.7852 -0.6635 -0.6635 -0.6023 -0.6023 -0.4970 -0.4970 -0.3762 -0.3762 -0.0998 -0.0998 -0.0230 -0.0230 -0.0159 -0.0159 0.5413 0.5413 0.7630 0.7630 0.8302 0.8302 0.9231 0.9231 5.6668 5.6668 5.7562 5.7562 5.8408 5.8408 5.9646 5.9646 6.1728 6.1728 6.3951 6.3951 6.6686 6.6686 6.8129 6.8129 7.3819 7.3819 7.8635 7.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3323 0.6653 ( 18275 PWs) bands (ev): -48.9642 -48.9642 -48.9633 -48.9633 -48.9630 -48.9630 -48.9628 -48.9628 -48.9601 -48.9601 -48.9600 -48.9600 -48.9596 -48.9596 -48.9587 -48.9587 -21.0285 -21.0285 -21.0255 -21.0255 -21.0234 -21.0234 -21.0230 -21.0230 -21.0145 -21.0145 -21.0076 -21.0076 -21.0072 -21.0072 -21.0069 -21.0069 -20.8627 -20.8627 -20.8610 -20.8610 -20.8537 -20.8537 -20.8529 -20.8529 -20.8516 -20.8516 -20.8425 -20.8425 -20.8376 -20.8376 -20.8350 -20.8350 -20.8334 -20.8334 -20.8314 -20.8314 -20.8301 -20.8301 -20.8260 -20.8260 -20.8243 -20.8243 -20.8192 -20.8192 -20.8027 -20.8027 -20.8011 -20.8011 -10.9889 -10.9889 -10.9870 -10.9870 -10.9819 -10.9819 -10.9524 -10.9524 -1.9456 -1.9456 -1.9343 -1.9343 -1.6327 -1.6327 -1.6028 -1.6028 -0.8189 -0.8189 -0.6594 -0.6594 -0.4645 -0.4645 -0.3737 -0.3737 -0.2750 -0.2750 -0.1506 -0.1506 -0.1352 -0.1352 -0.0564 -0.0564 0.6470 0.6470 0.6639 0.6639 0.7949 0.7949 0.9260 0.9260 5.2786 5.2786 5.3243 5.3243 5.8160 5.8160 6.0296 6.0296 6.5049 6.5049 6.6651 6.6651 6.9572 6.9572 7.0474 7.0474 7.4741 7.4741 7.8013 7.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1442-0.4158 ( 18302 PWs) bands (ev): -48.9642 -48.9642 -48.9642 -48.9642 -48.9620 -48.9620 -48.9620 -48.9620 -48.9609 -48.9609 -48.9609 -48.9609 -48.9588 -48.9588 -48.9588 -48.9588 -21.0274 -21.0274 -21.0274 -21.0274 -21.0197 -21.0197 -21.0197 -21.0197 -21.0176 -21.0176 -21.0176 -21.0176 -21.0037 -21.0037 -21.0037 -21.0037 -20.8582 -20.8582 -20.8582 -20.8582 -20.8557 -20.8557 -20.8556 -20.8556 -20.8501 -20.8501 -20.8501 -20.8501 -20.8401 -20.8401 -20.8401 -20.8401 -20.8343 -20.8343 -20.8343 -20.8343 -20.8239 -20.8239 -20.8239 -20.8239 -20.8122 -20.8122 -20.8122 -20.8122 -20.8083 -20.8083 -20.8083 -20.8083 -11.0015 -11.0015 -11.0015 -11.0015 -10.9537 -10.9537 -10.9537 -10.9537 -1.8792 -1.8792 -1.8792 -1.8792 -1.6425 -1.6425 -1.6425 -1.6425 -0.7483 -0.7483 -0.7483 -0.7483 -0.5641 -0.5641 -0.5641 -0.5641 -0.2071 -0.2071 -0.2071 -0.2071 -0.0230 -0.0230 -0.0230 -0.0230 0.6546 0.6546 0.6546 0.6546 0.8924 0.8924 0.8924 0.8924 5.7703 5.7703 5.7704 5.7704 5.7890 5.7890 5.7890 5.7890 6.1883 6.1883 6.1884 6.1884 6.8325 6.8325 6.8325 6.8325 7.6685 7.6685 7.6685 7.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1442-0.0832 ( 18279 PWs) bands (ev): -48.9646 -48.9646 -48.9633 -48.9633 -48.9628 -48.9628 -48.9616 -48.9616 -48.9613 -48.9613 -48.9600 -48.9600 -48.9596 -48.9596 -48.9584 -48.9584 -21.0286 -21.0286 -21.0245 -21.0245 -21.0226 -21.0226 -21.0204 -21.0204 -21.0166 -21.0166 -21.0139 -21.0139 -21.0107 -21.0107 -20.9995 -20.9995 -20.8597 -20.8597 -20.8575 -20.8575 -20.8567 -20.8567 -20.8521 -20.8521 -20.8493 -20.8493 -20.8478 -20.8478 -20.8467 -20.8467 -20.8432 -20.8432 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-10.9777 -10.9765 -10.9765 -10.9765 -10.9765 -1.8830 -1.8830 -1.8830 -1.8830 -1.8363 -1.8363 -1.8363 -1.8363 -0.4710 -0.4710 -0.4710 -0.4710 -0.3236 -0.3236 -0.3236 -0.3236 -0.3101 -0.3101 -0.3101 -0.3101 0.0050 0.0050 0.0050 0.0050 0.5490 0.5490 0.5490 0.5490 0.6986 0.6986 0.6986 0.6986 6.0528 6.0528 6.0528 6.0528 6.3353 6.3353 6.3353 6.3353 6.6327 6.6327 6.6327 6.6327 6.6498 6.6498 6.6498 6.6498 7.1248 7.1248 7.1248 7.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3762-0.4990 ( 18294 PWs) bands (ev): -48.9637 -48.9637 -48.9637 -48.9637 -48.9627 -48.9627 -48.9627 -48.9627 -48.9602 -48.9602 -48.9602 -48.9602 -48.9592 -48.9592 -48.9592 -48.9592 -21.0268 -21.0268 -21.0267 -21.0267 -21.0222 -21.0222 -21.0220 -21.0220 -21.0105 -21.0105 -21.0105 -21.0105 -21.0082 -21.0082 -21.0079 -21.0079 -20.8614 -20.8614 -20.8607 -20.8607 -20.8519 -20.8519 -20.8510 -20.8510 -20.8473 -20.8473 -20.8466 -20.8466 -20.8368 -20.8368 -20.8357 -20.8357 -20.8335 -20.8335 -20.8321 -20.8321 -20.8295 -20.8295 -20.8279 -20.8279 -20.8258 -20.8258 -20.8228 -20.8228 -20.8024 -20.8024 -20.8024 -20.8024 -10.9862 -10.9862 -10.9862 -10.9862 -10.9686 -10.9686 -10.9686 -10.9686 -1.9391 -1.9391 -1.9390 -1.9390 -1.6798 -1.6798 -1.6797 -1.6797 -0.6813 -0.6813 -0.6803 -0.6803 -0.3068 -0.3068 -0.3040 -0.3040 -0.2697 -0.2697 -0.2692 -0.2692 -0.0917 -0.0917 -0.0904 -0.0904 0.6040 0.6040 0.6040 0.6040 0.8357 0.8357 0.8358 0.8358 5.4520 5.4520 5.4520 5.4520 5.9514 5.9514 5.9525 5.9525 6.6158 6.6158 6.6180 6.6180 7.1263 7.1263 7.1263 7.1263 7.3523 7.3523 7.3530 7.3530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3762-0.1663 ( 18276 PWs) bands (ev): -48.9637 -48.9637 -48.9637 -48.9637 -48.9635 -48.9635 -48.9635 -48.9635 -48.9595 -48.9595 -48.9595 -48.9595 -48.9591 -48.9591 -48.9591 -48.9591 -21.0278 -21.0278 -21.0278 -21.0278 -21.0261 -21.0261 -21.0261 -21.0261 -21.0133 -21.0133 -21.0133 -21.0133 -21.0038 -21.0038 -21.0037 -21.0037 -20.8651 -20.8651 -20.8645 -20.8645 -20.8579 -20.8579 -20.8573 -20.8573 -20.8485 -20.8485 -20.8482 -20.8482 -20.8341 -20.8341 -20.8340 -20.8340 -20.8328 -20.8328 -20.8316 -20.8316 -20.8255 -20.8255 -20.8253 -20.8253 -20.8174 -20.8174 -20.8167 -20.8167 -20.8004 -20.8004 -20.8004 -20.8004 -11.0016 -11.0016 -11.0016 -11.0016 -10.9539 -10.9539 -10.9539 -10.9539 -2.0024 -2.0024 -2.0024 -2.0024 -1.4715 -1.4715 -1.4714 -1.4714 -0.8248 -0.8248 -0.8241 -0.8241 -0.3622 -0.3622 -0.3605 -0.3605 -0.2023 -0.2023 -0.2020 -0.2020 -0.1678 -0.1678 -0.1672 -0.1672 0.6225 0.6225 0.6226 0.6226 0.9277 0.9277 0.9277 0.9277 4.7439 4.7439 4.7439 4.7439 5.7521 5.7521 5.7525 5.7525 7.1850 7.1850 7.1858 7.1858 7.2658 7.2658 7.2675 7.2675 7.6545 7.6545 7.6566 7.6566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.1175 ev ! total energy = -877.70979040 Ry Harris-Foulkes estimate = -877.70979040 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -703.50058800 Ry hartree contribution = 377.41296880 Ry xc contribution = -155.17341233 Ry ewald contribution = -396.44875887 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaC.save init_run : 16.67s CPU 16.86s WALL ( 1 calls) electrons : 386.62s CPU 389.59s WALL ( 1 calls) Called by init_run: wfcinit : 16.39s CPU 16.56s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 336.80s CPU 339.39s WALL ( 9 calls) sum_band : 49.24s CPU 49.58s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.16s CPU 0.16s WALL ( 10 calls) newd : 0.18s CPU 0.18s WALL ( 10 calls) mix_rho : 0.12s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.42s WALL ( 760 calls) cegterg : 330.84s CPU 333.17s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.66s WALL ( 360 calls) addusdens : 0.14s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 258.24s CPU 260.50s WALL ( 1554 calls) s_psi : 6.43s CPU 6.49s WALL ( 1554 calls) g_psi : 0.21s CPU 0.24s WALL ( 1154 calls) cdiaghg : 53.60s CPU 53.80s WALL ( 1514 calls) cegterg:over : 10.21s CPU 10.17s WALL ( 1154 calls) cegterg:upda : 7.18s CPU 7.17s WALL ( 1154 calls) cegterg:last : 3.11s CPU 3.13s WALL ( 360 calls) cdiaghg:chol : 1.78s CPU 1.92s WALL ( 1514 calls) cdiaghg:inve : 1.48s CPU 1.46s WALL ( 1514 calls) cdiaghg:para : 3.38s CPU 3.35s WALL ( 3028 calls) Called by h_psi: h_psi:vloc : 243.63s CPU 245.86s WALL ( 1554 calls) h_psi:vnl : 14.14s CPU 14.19s WALL ( 1554 calls) add_vuspsi : 5.85s CPU 5.88s WALL ( 1554 calls) General routines calbec : 11.26s CPU 11.28s WALL ( 1914 calls) fft : 0.45s CPU 0.44s WALL ( 294 calls) ffts : 0.08s CPU 0.09s WALL ( 76 calls) fftw : 276.18s CPU 278.73s WALL ( 567712 calls) interpolate : 0.21s CPU 0.21s WALL ( 76 calls) Parallel routines fft_scatter : 158.30s CPU 160.19s WALL ( 568082 calls) PWSCF : 7m 4.54s CPU 7m12.27s WALL This run was terminated on: 10:29:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=