Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 4 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 112 110 29 9658 9469 1317 Max 113 111 30 9669 9491 1324 Sum 4059 3995 1073 347899 341329 47603 bravais-lattice index = 14 lattice parameter (alat) = 11.4158 a.u. unit-cell volume = 3531.1548 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 224.00 number of Kohn-Sham states= 268 kinetic-energy cutoff = 80.0000 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)= 11.415835 celldm(2)= 1.205926 celldm(3)= 1.968217 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 1.205926 0.000000 ) a(3) = ( 0.000000 0.000000 1.968217 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.829238 -0.000000 ) b(3) = ( 0.000000 0.000000 0.508074 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6029631 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6029631 ) ( 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1693580), wk = 0.0555556 k( 3) = ( 0.0000000 0.2764127 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2764127 0.1693580), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1693580), wk = 0.0555556 k( 7) = ( 0.2500000 0.2764127 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2764127 0.1693580), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1693580), wk = 0.0555556 k( 11) = ( -0.5000000 0.2764127 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2764127 0.1693580), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.1693580), wk = 0.0555556 k( 14) = ( -0.2500000 -0.2764127 0.1693580), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.1111111 Dense grid: 347899 G-vectors FFT dimensions: ( 72, 80, 135) Smooth grid: 341329 G-vectors FFT dimensions: ( 72, 80, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.86 Mb ( 2412, 268) NL pseudopotentials 12.07 Mb ( 1206, 656) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.07 Mb ( 9660) G-vector shells 0.04 Mb ( 4864) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 39.45 Mb ( 2412, 1072) Each subspace H/S matrix 1.10 Mb ( 268, 268) Each matrix 5.37 Mb ( 656, 2, 268) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 223.77284, renormalised to 224.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 24.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 107.8 secs total energy = -2084.94460347 Ry Harris-Foulkes estimate = -2091.09702913 Ry estimated scf accuracy < 7.67859598 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 5.0 total cpu time spent up to now is 198.4 secs total energy = -2080.29404329 Ry Harris-Foulkes estimate = -2097.73106001 Ry estimated scf accuracy < 57.49097500 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 4.0 total cpu time spent up to now is 276.7 secs total energy = -2086.59937886 Ry Harris-Foulkes estimate = -2090.27356097 Ry estimated scf accuracy < 23.90177318 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.1 total cpu time spent up to now is 334.0 secs total energy = -2088.88886222 Ry Harris-Foulkes estimate = -2089.49290094 Ry estimated scf accuracy < 10.50387296 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 1.0 total cpu time spent up to now is 383.6 secs total energy = -2089.12448232 Ry Harris-Foulkes estimate = -2089.63225996 Ry estimated scf accuracy < 10.93416576 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 1.0 total cpu time spent up to now is 432.5 secs total energy = -2089.05644005 Ry Harris-Foulkes estimate = -2089.18667258 Ry estimated scf accuracy < 1.82393160 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 481.3 secs total energy = -2089.11970928 Ry Harris-Foulkes estimate = -2089.20938723 Ry estimated scf accuracy < 7.81468307 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 530.1 secs total energy = -2089.06553116 Ry Harris-Foulkes estimate = -2089.13954685 Ry estimated scf accuracy < 5.71481239 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 578.9 secs total energy = -2089.09991987 Ry Harris-Foulkes estimate = -2089.11633245 Ry estimated scf accuracy < 1.32022628 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 627.7 secs total energy = -2089.10722103 Ry Harris-Foulkes estimate = -2089.11106998 Ry estimated scf accuracy < 0.11833442 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 3.2 total cpu time spent up to now is 682.4 secs total energy = -2089.10952107 Ry Harris-Foulkes estimate = -2089.10971148 Ry estimated scf accuracy < 0.00655725 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 9.4 total cpu time spent up to now is 778.8 secs total energy = -2089.10962908 Ry Harris-Foulkes estimate = -2089.11084354 Ry estimated scf accuracy < 0.08277433 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 827.7 secs total energy = -2089.11011929 Ry Harris-Foulkes estimate = -2089.11039322 Ry estimated scf accuracy < 0.00207226 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 879.6 secs total energy = -2089.11021646 Ry Harris-Foulkes estimate = -2089.11032010 Ry estimated scf accuracy < 0.00617035 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 928.4 secs total energy = -2089.11025498 Ry Harris-Foulkes estimate = -2089.11028264 Ry estimated scf accuracy < 0.00018509 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 2.9 total cpu time spent up to now is 986.8 secs total energy = -2089.11026642 Ry Harris-Foulkes estimate = -2089.11029212 Ry estimated scf accuracy < 0.00056873 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1035.7 secs total energy = -2089.11027583 Ry Harris-Foulkes estimate = -2089.11028529 Ry estimated scf accuracy < 0.00007645 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1087.9 secs total energy = -2089.11028040 Ry Harris-Foulkes estimate = -2089.11028304 Ry estimated scf accuracy < 0.00001207 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1148.4 secs total energy = -2089.11028194 Ry Harris-Foulkes estimate = -2089.11028231 Ry estimated scf accuracy < 0.00001060 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1197.3 secs total energy = -2089.11028206 Ry Harris-Foulkes estimate = -2089.11028229 Ry estimated scf accuracy < 0.00001217 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1247.5 secs total energy = -2089.11028188 Ry Harris-Foulkes estimate = -2089.11028269 Ry estimated scf accuracy < 0.00001049 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1296.4 secs total energy = -2089.11028227 Ry Harris-Foulkes estimate = -2089.11028228 Ry estimated scf accuracy < 0.00000031 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1357.7 secs total energy = -2089.11028229 Ry Harris-Foulkes estimate = -2089.11028231 Ry estimated scf accuracy < 0.00000023 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1406.6 secs total energy = -2089.11028229 Ry Harris-Foulkes estimate = -2089.11028231 Ry estimated scf accuracy < 0.00000070 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1455.5 secs total energy = -2089.11028229 Ry Harris-Foulkes estimate = -2089.11028230 Ry estimated scf accuracy < 0.00000029 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1504.5 secs total energy = -2089.11028230 Ry Harris-Foulkes estimate = -2089.11028230 Ry estimated scf accuracy < 0.00000008 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1554.1 secs total energy = -2089.11028230 Ry Harris-Foulkes estimate = -2089.11028230 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1603.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42713 PWs) bands (ev): -85.1423 -85.1423 -85.1421 -85.1421 -85.1415 -85.1415 -85.1414 -85.1414 -51.0993 -51.0993 -51.0993 -51.0993 -51.0988 -51.0988 -51.0988 -51.0988 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6205 -48.6205 -25.0576 -25.0576 -25.0542 -25.0542 -25.0511 -25.0511 -25.0503 -25.0503 -24.2226 -24.2226 -24.2182 -24.2182 -24.2126 -24.2126 -24.2052 -24.2052 -24.1919 -24.1919 -24.1826 -24.1826 -24.1801 -24.1801 -24.1709 -24.1709 -11.6863 -11.6863 -11.6279 -11.6279 -11.6159 -11.6159 -11.5554 -11.5554 -11.3065 -11.3065 -11.2805 -11.2805 -11.2019 -11.2019 -11.1987 -11.1987 -8.7863 -8.7863 -8.7841 -8.7841 -8.7763 -8.7763 -8.7581 -8.7581 -8.5669 -8.5669 -8.5624 -8.5624 -8.5614 -8.5614 -8.5271 -8.5271 -8.5183 -8.5183 -8.4672 -8.4672 -8.4624 -8.4624 -8.4409 -8.4409 -8.0303 -8.0303 -7.9676 -7.9676 -7.9336 -7.9336 -7.8818 -7.8818 -7.8442 -7.8442 -7.8340 -7.8340 -7.8017 -7.8017 -7.7913 -7.7913 -7.7732 -7.7732 -7.7300 -7.7300 -7.7048 -7.7048 -7.6735 -7.6735 -7.6656 -7.6656 -7.6242 -7.6242 -7.6224 -7.6224 -7.5718 -7.5718 -7.5694 -7.5694 -7.5666 -7.5666 -7.5280 -7.5280 -7.5217 -7.5217 -7.4827 -7.4827 -7.4743 -7.4743 -7.4665 -7.4665 -7.4517 -7.4517 1.2704 1.2704 1.2916 1.2916 1.3366 1.3366 1.3795 1.3795 2.2206 2.2206 2.4579 2.4579 2.4647 2.4647 2.5086 2.5086 2.5110 2.5110 2.5586 2.5586 2.5812 2.5812 2.6057 2.6057 2.8799 2.8799 3.0254 3.0254 3.0795 3.0795 3.1898 3.1898 3.1921 3.1921 3.2043 3.2043 3.2489 3.2489 3.2604 3.2604 3.2813 3.2813 3.3564 3.3564 3.3986 3.3986 3.4287 3.4287 4.5645 4.5645 4.8933 4.8933 5.2066 5.2066 5.2982 5.2982 5.8674 5.8674 5.8726 5.8726 5.8836 5.8836 5.9198 5.9198 6.0075 6.0075 6.0179 6.0179 6.0702 6.0702 6.0864 6.0864 6.3836 6.3836 6.5150 6.5150 6.5269 6.5269 6.5323 6.5323 6.5550 6.5550 6.5859 6.5859 6.5949 6.5949 6.6043 6.6043 7.9443 7.9443 8.0841 8.0841 8.1333 8.1333 8.6155 8.6155 8.7583 8.7583 8.8578 8.8578 8.9269 8.9269 9.6172 9.6172 9.6195 9.6195 9.6700 9.6700 9.8541 9.8541 10.2839 10.2839 10.3528 10.3528 10.5362 10.5362 10.5958 10.5958 10.6298 10.6298 10.7426 10.7426 10.7893 10.7893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9021 0.9021 0.7934 0.7934 0.7220 0.7220 0.3277 0.3277 0.0480 0.0480 0.0253 0.0253 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1694 ( 42686 PWs) bands (ev): -85.1421 -85.1421 -85.1419 -85.1419 -85.1415 -85.1415 -85.1414 -85.1414 -51.0993 -51.0993 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0569 -25.0569 -25.0552 -25.0552 -25.0507 -25.0507 -25.0504 -25.0504 -24.2219 -24.2219 -24.2200 -24.2200 -24.2100 -24.2100 -24.2066 -24.2066 -24.1905 -24.1905 -24.1868 -24.1868 -24.1760 -24.1760 -24.1723 -24.1723 -11.6793 -11.6793 -11.6575 -11.6575 -11.5855 -11.5855 -11.5625 -11.5625 -11.2990 -11.2990 -11.2857 -11.2857 -11.2026 -11.2026 -11.2011 -11.2011 -8.7869 -8.7869 -8.7860 -8.7860 -8.7696 -8.7696 -8.7611 -8.7611 -8.5707 -8.5707 -8.5670 -8.5670 -8.5481 -8.5481 -8.5334 -8.5334 -8.5073 -8.5073 -8.4809 -8.4809 -8.4576 -8.4576 -8.4456 -8.4456 -8.0161 -8.0161 -7.9855 -7.9855 -7.9208 -7.9208 -7.8957 -7.8957 -7.8356 -7.8356 -7.8241 -7.8241 -7.8062 -7.8062 -7.7981 -7.7981 -7.7596 -7.7596 -7.7291 -7.7291 -7.7150 -7.7150 -7.6857 -7.6857 -7.6571 -7.6571 -7.6455 -7.6455 -7.5960 -7.5960 -7.5793 -7.5793 -7.5691 -7.5691 -7.5666 -7.5666 -7.5253 -7.5253 -7.5212 -7.5212 -7.4813 -7.4813 -7.4774 -7.4774 -7.4624 -7.4624 -7.4552 -7.4552 1.2771 1.2771 1.2878 1.2878 1.3445 1.3445 1.3660 1.3660 2.2571 2.2571 2.3494 2.3494 2.5157 2.5157 2.5230 2.5230 2.5417 2.5417 2.5567 2.5567 2.5641 2.5641 2.5998 2.5998 2.9443 2.9443 3.0493 3.0493 3.0814 3.0814 3.1357 3.1357 3.1388 3.1388 3.1998 3.1998 3.2533 3.2533 3.2943 3.2943 3.3078 3.3078 3.3482 3.3482 3.3645 3.3645 3.4110 3.4110 4.6496 4.6496 4.8097 4.8097 5.2387 5.2387 5.2819 5.2819 5.8695 5.8695 5.8731 5.8731 5.8910 5.8910 5.9099 5.9099 6.0110 6.0110 6.0156 6.0156 6.0761 6.0761 6.0840 6.0840 6.4144 6.4144 6.4799 6.4799 6.5304 6.5304 6.5334 6.5334 6.5595 6.5595 6.5708 6.5708 6.6013 6.6013 6.6085 6.6085 7.9521 7.9521 7.9977 7.9977 8.2875 8.2875 8.5429 8.5429 8.6454 8.6454 8.7157 8.7157 9.2855 9.2855 9.5539 9.5539 9.6458 9.6458 9.6694 9.6694 9.9882 9.9882 10.3259 10.3259 10.3467 10.3467 10.4485 10.4485 10.5121 10.5121 10.5667 10.5667 10.6731 10.6731 10.7065 10.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9918 0.9918 0.7481 0.7481 0.7050 0.7050 0.2597 0.2597 0.1327 0.1327 0.0160 0.0160 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2764-0.0000 ( 42651 PWs) bands (ev): -85.1419 -85.1419 -85.1419 -85.1419 -85.1414 -85.1414 -85.1414 -85.1414 -51.0992 -51.0992 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6209 -48.6209 -48.6209 -48.6209 -48.6204 -48.6204 -48.6204 -48.6204 -25.0557 -25.0557 -25.0534 -25.0534 -25.0521 -25.0521 -25.0518 -25.0518 -24.2150 -24.2150 -24.2094 -24.2094 -24.2046 -24.2046 -24.1997 -24.1997 -24.1966 -24.1966 -24.1915 -24.1915 -24.1883 -24.1883 -24.1795 -24.1795 -11.6517 -11.6517 -11.6235 -11.6235 -11.6176 -11.6176 -11.5858 -11.5858 -11.2805 -11.2805 -11.2628 -11.2628 -11.2277 -11.2277 -11.2217 -11.2217 -8.7830 -8.7830 -8.7812 -8.7812 -8.7786 -8.7786 -8.7663 -8.7663 -8.5646 -8.5646 -8.5592 -8.5592 -8.5510 -8.5510 -8.5345 -8.5345 -8.5058 -8.5058 -8.4793 -8.4793 -8.4618 -8.4618 -8.4503 -8.4503 -7.9677 -7.9677 -7.9373 -7.9373 -7.9169 -7.9169 -7.8798 -7.8798 -7.8620 -7.8620 -7.8391 -7.8391 -7.8206 -7.8206 -7.8123 -7.8123 -7.7291 -7.7291 -7.7043 -7.7043 -7.6980 -7.6980 -7.6541 -7.6541 -7.6373 -7.6373 -7.6319 -7.6319 -7.6151 -7.6151 -7.5859 -7.5859 -7.5666 -7.5666 -7.5537 -7.5537 -7.5483 -7.5483 -7.5342 -7.5342 -7.5289 -7.5289 -7.5058 -7.5058 -7.5014 -7.5014 -7.4991 -7.4991 1.2850 1.2850 1.3146 1.3146 1.3176 1.3176 1.3583 1.3583 2.3256 2.3256 2.4381 2.4381 2.4397 2.4397 2.5136 2.5136 2.5641 2.5641 2.5743 2.5743 2.5765 2.5765 2.5816 2.5816 2.9593 2.9593 2.9796 2.9796 2.9994 2.9994 3.1633 3.1633 3.1954 3.1954 3.2038 3.2038 3.2081 3.2081 3.2202 3.2202 3.3191 3.3191 3.3244 3.3244 3.3615 3.3615 3.3866 3.3866 4.8982 4.8982 5.0387 5.0387 5.2144 5.2144 5.2596 5.2596 5.8897 5.8897 5.9059 5.9059 5.9152 5.9152 5.9316 5.9316 6.0402 6.0402 6.0453 6.0453 6.0671 6.0671 6.0799 6.0799 6.4219 6.4219 6.4939 6.4939 6.5125 6.5125 6.5200 6.5200 6.5647 6.5647 6.5835 6.5835 6.6063 6.6063 6.6147 6.6147 7.7635 7.7635 7.8324 7.8324 7.8603 7.8603 7.9531 7.9531 8.8292 8.8292 8.9783 8.9783 9.1577 9.1577 9.5640 9.5640 9.7242 9.7242 9.9386 9.9386 10.1062 10.1062 10.2576 10.2576 10.3752 10.3752 10.4298 10.4298 10.5231 10.5231 10.5672 10.5672 10.7118 10.7118 10.8202 10.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9776 0.9776 0.9176 0.9176 0.8643 0.8643 0.1930 0.1930 0.0566 0.0566 0.0111 0.0111 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2764 0.1694 ( 42675 PWs) bands (ev): -85.1420 -85.1420 -85.1420 -85.1420 -85.1415 -85.1415 -85.1414 -85.1414 -51.0992 -51.0992 -51.0992 -51.0992 -51.0988 -51.0988 -51.0988 -51.0988 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6209 -48.6209 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0552 -25.0552 -25.0541 -25.0541 -25.0520 -25.0520 -25.0518 -25.0518 -24.2141 -24.2141 -24.2117 -24.2117 -24.2017 -24.2017 -24.1987 -24.1987 -24.1978 -24.1978 -24.1950 -24.1950 -24.1846 -24.1846 -24.1809 -24.1809 -11.6485 -11.6485 -11.6380 -11.6380 -11.6021 -11.6021 -11.5898 -11.5898 -11.2755 -11.2755 -11.2664 -11.2664 -11.2270 -11.2270 -11.2241 -11.2241 -8.7828 -8.7828 -8.7813 -8.7813 -8.7749 -8.7749 -8.7683 -8.7683 -8.5629 -8.5629 -8.5560 -8.5560 -8.5514 -8.5514 -8.5396 -8.5396 -8.4967 -8.4967 -8.4765 -8.4765 -8.4700 -8.4700 -8.4572 -8.4572 -7.9630 -7.9630 -7.9437 -7.9437 -7.9173 -7.9173 -7.8802 -7.8802 -7.8504 -7.8504 -7.8391 -7.8391 -7.8257 -7.8257 -7.8149 -7.8149 -7.7289 -7.7289 -7.7090 -7.7090 -7.6842 -7.6842 -7.6605 -7.6605 -7.6481 -7.6481 -7.6232 -7.6232 -7.6033 -7.6033 -7.5870 -7.5870 -7.5704 -7.5704 -7.5621 -7.5621 -7.5436 -7.5436 -7.5376 -7.5376 -7.5261 -7.5261 -7.5079 -7.5079 -7.5028 -7.5028 -7.4980 -7.4980 1.2930 1.2930 1.3078 1.3078 1.3262 1.3262 1.3466 1.3466 2.3474 2.3474 2.3973 2.3973 2.4684 2.4684 2.4988 2.4988 2.5527 2.5527 2.5610 2.5610 2.5804 2.5804 2.5944 2.5944 2.9907 2.9907 3.0174 3.0174 3.0275 3.0275 3.1306 3.1306 3.1626 3.1626 3.1881 3.1881 3.2216 3.2216 3.2366 3.2366 3.2981 3.2981 3.3289 3.3289 3.3512 3.3512 3.3744 3.3744 4.9314 4.9314 5.0002 5.0002 5.2307 5.2307 5.2524 5.2524 5.8945 5.8945 5.9081 5.9081 5.9155 5.9155 5.9254 5.9254 6.0392 6.0392 6.0460 6.0460 6.0702 6.0702 6.0768 6.0768 6.4457 6.4457 6.4914 6.4914 6.5016 6.5016 6.5141 6.5141 6.5709 6.5709 6.5893 6.5893 6.5940 6.5940 6.6097 6.6097 7.7519 7.7519 7.7816 7.7816 7.9085 7.9085 7.9623 7.9623 8.8603 8.8603 9.0345 9.0345 9.1312 9.1312 9.3931 9.3931 9.8033 9.8033 9.9071 9.9071 10.2248 10.2248 10.2876 10.2876 10.3672 10.3672 10.4618 10.4618 10.5006 10.5006 10.5848 10.5848 10.7278 10.7278 10.8548 10.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9813 0.9813 0.9610 0.9610 0.9078 0.9078 0.1315 0.1315 0.0377 0.0377 0.0271 0.0271 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 42669 PWs) bands (ev): -85.1420 -85.1420 -85.1420 -85.1420 -85.1415 -85.1415 -85.1414 -85.1414 -51.0992 -51.0992 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6205 -48.6205 -25.0563 -25.0563 -25.0536 -25.0536 -25.0509 -25.0509 -25.0505 -25.0505 -24.2221 -24.2221 -24.2164 -24.2164 -24.2149 -24.2149 -24.2073 -24.2073 -24.1901 -24.1901 -24.1817 -24.1817 -24.1810 -24.1810 -24.1727 -24.1727 -11.6828 -11.6828 -11.6344 -11.6344 -11.6187 -11.6187 -11.5655 -11.5655 -11.2962 -11.2962 -11.2780 -11.2780 -11.2050 -11.2050 -11.2023 -11.2023 -8.7873 -8.7873 -8.7818 -8.7818 -8.7776 -8.7776 -8.7574 -8.7574 -8.5728 -8.5728 -8.5700 -8.5700 -8.5504 -8.5504 -8.5304 -8.5304 -8.5057 -8.5057 -8.4697 -8.4697 -8.4593 -8.4593 -8.4388 -8.4388 -8.0117 -8.0117 -7.9743 -7.9743 -7.9096 -7.9096 -7.8857 -7.8857 -7.8488 -7.8488 -7.8359 -7.8359 -7.8144 -7.8144 -7.8098 -7.8098 -7.7520 -7.7520 -7.7111 -7.7111 -7.6919 -7.6919 -7.6766 -7.6766 -7.6577 -7.6577 -7.6336 -7.6336 -7.6105 -7.6105 -7.5830 -7.5830 -7.5718 -7.5718 -7.5612 -7.5612 -7.5452 -7.5452 -7.5315 -7.5315 -7.4832 -7.4832 -7.4786 -7.4786 -7.4720 -7.4720 -7.4596 -7.4596 1.2683 1.2683 1.2822 1.2822 1.3451 1.3451 1.3776 1.3776 2.2931 2.2931 2.3979 2.3979 2.4199 2.4199 2.5117 2.5117 2.5160 2.5160 2.5747 2.5747 2.5914 2.5914 2.6001 2.6001 3.0132 3.0132 3.0290 3.0290 3.0645 3.0645 3.0955 3.0955 3.1897 3.1897 3.1928 3.1928 3.2437 3.2437 3.2535 3.2535 3.3175 3.3175 3.3226 3.3226 3.3709 3.3709 3.3996 3.3996 4.6993 4.6993 4.9081 4.9081 5.2637 5.2637 5.2915 5.2915 5.8592 5.8592 5.8637 5.8637 5.8749 5.8749 5.9073 5.9073 6.0044 6.0044 6.0131 6.0131 6.0690 6.0690 6.0805 6.0805 6.4143 6.4143 6.4757 6.4757 6.4931 6.4931 6.5535 6.5535 6.5652 6.5652 6.5755 6.5755 6.6252 6.6252 6.6301 6.6301 7.8590 7.8590 8.1101 8.1101 8.3194 8.3194 8.7535 8.7535 8.8771 8.8771 8.9095 8.9095 9.2397 9.2397 9.5209 9.5209 9.7384 9.7384 9.8311 9.8311 10.1111 10.1111 10.1733 10.1733 10.3852 10.3852 10.4985 10.4985 10.5103 10.5103 10.5496 10.5496 10.5573 10.5574 10.6322 10.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9940 0.9940 0.9788 0.9788 0.3530 0.3530 0.1877 0.1877 0.0973 0.0973 0.0028 0.0028 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1694 ( 42678 PWs) bands (ev): -85.1421 -85.1421 -85.1420 -85.1420 -85.1415 -85.1415 -85.1414 -85.1414 -51.0992 -51.0992 -51.0992 -51.0992 -51.0988 -51.0988 -51.0988 -51.0988 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0557 -25.0557 -25.0544 -25.0544 -25.0507 -25.0507 -25.0505 -25.0505 -24.2213 -24.2213 -24.2191 -24.2191 -24.2117 -24.2117 -24.2086 -24.2086 -24.1889 -24.1889 -24.1857 -24.1857 -24.1770 -24.1770 -24.1738 -24.1738 -11.6768 -11.6768 -11.6579 -11.6579 -11.5941 -11.5941 -11.5728 -11.5728 -11.2896 -11.2896 -11.2802 -11.2802 -11.2065 -11.2065 -11.2052 -11.2052 -8.7868 -8.7868 -8.7850 -8.7850 -8.7696 -8.7696 -8.7607 -8.7607 -8.5735 -8.5735 -8.5708 -8.5708 -8.5460 -8.5460 -8.5363 -8.5363 -8.4938 -8.4938 -8.4751 -8.4751 -8.4584 -8.4584 -8.4477 -8.4477 -8.0042 -8.0042 -7.9851 -7.9851 -7.9038 -7.9038 -7.8896 -7.8896 -7.8410 -7.8410 -7.8319 -7.8319 -7.8175 -7.8175 -7.8133 -7.8133 -7.7428 -7.7428 -7.7169 -7.7169 -7.6979 -7.6979 -7.6760 -7.6760 -7.6531 -7.6531 -7.6407 -7.6407 -7.5996 -7.5996 -7.5857 -7.5857 -7.5728 -7.5728 -7.5646 -7.5646 -7.5420 -7.5420 -7.5343 -7.5343 -7.4822 -7.4822 -7.4799 -7.4799 -7.4692 -7.4692 -7.4629 -7.4629 1.2771 1.2771 1.2866 1.2866 1.3442 1.3442 1.3627 1.3627 2.3271 2.3271 2.4008 2.4008 2.4134 2.4134 2.4240 2.4240 2.5706 2.5706 2.5762 2.5762 2.5914 2.5914 2.5997 2.5997 3.0143 3.0143 3.0532 3.0532 3.0728 3.0728 3.1477 3.1477 3.1734 3.1734 3.1861 3.1861 3.1900 3.1900 3.2290 3.2290 3.3175 3.3175 3.3479 3.3479 3.3670 3.3670 3.3931 3.3931 4.7518 4.7518 4.8571 4.8571 5.2628 5.2628 5.2816 5.2816 5.8601 5.8601 5.8659 5.8659 5.8824 5.8824 5.8995 5.8995 6.0077 6.0077 6.0120 6.0120 6.0703 6.0703 6.0771 6.0771 6.4376 6.4376 6.4690 6.4690 6.5001 6.5001 6.5338 6.5338 6.5631 6.5631 6.5758 6.5758 6.6243 6.6243 6.6300 6.6300 7.9404 7.9404 8.0854 8.0854 8.3847 8.3847 8.6653 8.6653 8.7810 8.7810 8.8423 8.8423 9.3989 9.3989 9.5180 9.5180 9.7581 9.7581 9.8120 9.8120 10.1240 10.1240 10.1489 10.1489 10.4354 10.4354 10.5202 10.5202 10.5414 10.5414 10.5541 10.5541 10.5945 10.5945 10.6220 10.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9963 0.9963 0.9651 0.9651 0.6985 0.6985 0.2120 0.2120 0.0959 0.0959 0.0030 0.0030 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2764-0.0000 ( 42632 PWs) bands (ev): -85.1419 -85.1419 -85.1419 -85.1419 -85.1414 -85.1414 -85.1413 -85.1413 -51.0992 -51.0992 -51.0992 -51.0992 -51.0987 -51.0987 -51.0987 -51.0987 -49.2732 -49.2732 -49.2731 -49.2731 -49.2727 -49.2727 -49.2727 -49.2727 -48.6209 -48.6209 -48.6209 -48.6209 -48.6204 -48.6204 -48.6204 -48.6204 -25.0548 -25.0548 -25.0530 -25.0530 -25.0518 -25.0518 -25.0515 -25.0515 -24.2141 -24.2141 -24.2077 -24.2077 -24.2067 -24.2067 -24.1987 -24.1987 -24.1981 -24.1981 -24.1901 -24.1901 -24.1899 -24.1899 -24.1814 -24.1814 -11.6532 -11.6532 -11.6297 -11.6297 -11.6211 -11.6211 -11.5938 -11.5938 -11.2729 -11.2729 -11.2601 -11.2601 -11.2269 -11.2269 -11.2222 -11.2222 -8.7848 -8.7848 -8.7818 -8.7818 -8.7748 -8.7748 -8.7626 -8.7626 -8.5644 -8.5644 -8.5607 -8.5607 -8.5479 -8.5479 -8.5358 -8.5358 -8.4958 -8.4958 -8.4770 -8.4770 -8.4590 -8.4590 -8.4440 -8.4440 -7.9667 -7.9667 -7.9440 -7.9440 -7.9072 -7.9072 -7.8907 -7.8907 -7.8627 -7.8627 -7.8445 -7.8445 -7.8250 -7.8250 -7.8190 -7.8190 -7.7180 -7.7180 -7.6977 -7.6977 -7.6926 -7.6926 -7.6605 -7.6605 -7.6414 -7.6414 -7.6208 -7.6208 -7.6181 -7.6181 -7.5913 -7.5913 -7.5756 -7.5756 -7.5595 -7.5595 -7.5491 -7.5491 -7.5401 -7.5401 -7.5182 -7.5182 -7.5150 -7.5150 -7.4991 -7.4991 -7.4896 -7.4896 1.2812 1.2812 1.2930 1.2930 1.3403 1.3403 1.3616 1.3616 2.3587 2.3587 2.4154 2.4154 2.4353 2.4353 2.5116 2.5116 2.5209 2.5209 2.5438 2.5438 2.5789 2.5789 2.5918 2.5918 3.0008 3.0008 3.0448 3.0448 3.0536 3.0536 3.0828 3.0828 3.1942 3.1942 3.1978 3.1978 3.2191 3.2191 3.2707 3.2707 3.3015 3.3015 3.3105 3.3105 3.3462 3.3462 3.3585 3.3585 4.9378 4.9378 5.0477 5.0477 5.2553 5.2553 5.2614 5.2614 5.8914 5.8914 5.8985 5.8985 5.9127 5.9127 5.9273 5.9273 6.0342 6.0342 6.0360 6.0360 6.0639 6.0639 6.0750 6.0750 6.4439 6.4439 6.4784 6.4784 6.5004 6.5004 6.5297 6.5297 6.5631 6.5631 6.5722 6.5722 6.6186 6.6186 6.6214 6.6214 7.6522 7.6522 7.8396 7.8396 8.2906 8.2906 8.3165 8.3165 8.7223 8.7223 8.9399 8.9399 9.3662 9.3662 9.5849 9.5849 9.7773 9.7773 9.9407 9.9407 10.0620 10.0620 10.0746 10.0746 10.3100 10.3100 10.3275 10.3275 10.6048 10.6048 10.7214 10.7214 10.7641 10.7641 10.7778 10.7778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9927 0.9927 0.9643 0.9643 0.7579 0.7579 0.2115 0.2115 0.1214 0.1214 0.0045 0.0045 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2764 0.1694 ( 42655 PWs) bands (ev): -85.1421 -85.1421 -85.1418 -85.1418 -85.1415 -85.1415 -85.1413 -85.1413 -51.0992 -51.0992 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2731 -49.2731 -49.2727 -49.2727 -49.2727 -49.2727 -48.6209 -48.6209 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0544 -25.0544 -25.0534 -25.0534 -25.0518 -25.0518 -25.0515 -25.0515 -24.2133 -24.2133 -24.2108 -24.2108 -24.2031 -24.2031 -24.1999 -24.1999 -24.1971 -24.1971 -24.1941 -24.1941 -24.1858 -24.1858 -24.1826 -24.1826 -11.6502 -11.6502 -11.6409 -11.6409 -11.6090 -11.6090 -11.5978 -11.5978 -11.2687 -11.2687 -11.2621 -11.2621 -11.2268 -11.2268 -11.2245 -11.2245 -8.7835 -8.7835 -8.7810 -8.7810 -8.7723 -8.7723 -8.7656 -8.7656 -8.5631 -8.5631 -8.5590 -8.5590 -8.5474 -8.5474 -8.5404 -8.5404 -8.4858 -8.4858 -8.4747 -8.4747 -8.4640 -8.4640 -8.4542 -8.4542 -7.9621 -7.9621 -7.9469 -7.9469 -7.9076 -7.9076 -7.8897 -7.8897 -7.8544 -7.8544 -7.8431 -7.8431 -7.8286 -7.8286 -7.8252 -7.8252 -7.7163 -7.7163 -7.7054 -7.7054 -7.6822 -7.6822 -7.6670 -7.6670 -7.6432 -7.6432 -7.6169 -7.6169 -7.6085 -7.6085 -7.5946 -7.5946 -7.5747 -7.5747 -7.5665 -7.5665 -7.5512 -7.5512 -7.5398 -7.5398 -7.5204 -7.5204 -7.5094 -7.5094 -7.4997 -7.4997 -7.4908 -7.4908 1.2926 1.2926 1.3030 1.3030 1.3321 1.3321 1.3471 1.3471 2.3780 2.3780 2.4195 2.4195 2.4280 2.4280 2.4618 2.4618 2.5365 2.5365 2.5557 2.5557 2.5706 2.5706 2.5895 2.5895 3.0387 3.0387 3.0573 3.0573 3.0658 3.0658 3.1081 3.1081 3.1791 3.1791 3.1949 3.1949 3.2170 3.2170 3.2229 3.2229 3.2929 3.2929 3.3182 3.3182 3.3454 3.3454 3.3574 3.3574 4.9686 4.9686 5.0265 5.0265 5.2404 5.2404 5.2538 5.2538 5.8941 5.8941 5.9022 5.9022 5.9122 5.9122 5.9221 5.9221 6.0345 6.0345 6.0377 6.0377 6.0649 6.0649 6.0712 6.0712 6.4624 6.4624 6.4796 6.4796 6.5038 6.5038 6.5200 6.5200 6.5645 6.5645 6.5737 6.5737 6.6037 6.6037 6.6156 6.6156 7.7656 7.7656 7.9569 7.9569 8.0342 8.0342 8.2230 8.2230 8.8688 8.8688 9.1323 9.1323 9.2142 9.2142 9.4300 9.4300 9.8109 9.8109 9.8925 9.8925 10.0572 10.0572 10.1925 10.1925 10.3358 10.3358 10.4638 10.4638 10.5304 10.5304 10.6521 10.6521 10.7055 10.7055 10.7965 10.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9920 0.9920 0.9545 0.9545 0.8643 0.8643 0.1952 0.1952 0.1102 0.1102 0.0134 0.0134 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 42656 PWs) bands (ev): -85.1420 -85.1420 -85.1419 -85.1419 -85.1415 -85.1415 -85.1414 -85.1414 -51.0993 -51.0993 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0539 -25.0539 -25.0539 -25.0539 -25.0508 -25.0508 -25.0507 -25.0507 -24.2194 -24.2194 -24.2193 -24.2193 -24.2121 -24.2121 -24.2121 -24.2121 -24.1859 -24.1859 -24.1858 -24.1858 -24.1769 -24.1769 -24.1769 -24.1769 -11.6642 -11.6642 -11.6641 -11.6641 -11.5947 -11.5947 -11.5945 -11.5945 -11.2822 -11.2822 -11.2821 -11.2821 -11.2056 -11.2056 -11.2055 -11.2055 -8.7874 -8.7874 -8.7873 -8.7873 -8.7664 -8.7664 -8.7663 -8.7663 -8.5739 -8.5739 -8.5738 -8.5738 -8.5396 -8.5396 -8.5395 -8.5395 -8.4834 -8.4834 -8.4833 -8.4833 -8.4433 -8.4433 -8.4432 -8.4432 -7.9817 -7.9817 -7.9817 -7.9817 -7.8845 -7.8845 -7.8845 -7.8845 -7.8524 -7.8524 -7.8524 -7.8524 -7.8286 -7.8286 -7.8286 -7.8286 -7.7185 -7.7185 -7.7184 -7.7184 -7.6754 -7.6754 -7.6753 -7.6753 -7.6420 -7.6420 -7.6420 -7.6420 -7.6018 -7.6018 -7.6017 -7.6017 -7.5735 -7.5735 -7.5734 -7.5734 -7.5448 -7.5448 -7.5448 -7.5448 -7.4827 -7.4827 -7.4826 -7.4826 -7.4704 -7.4704 -7.4704 -7.4704 1.2683 1.2683 1.2684 1.2684 1.3666 1.3666 1.3667 1.3667 2.3487 2.3487 2.3487 2.3487 2.4539 2.4539 2.4539 2.4539 2.5672 2.5672 2.5672 2.5672 2.5934 2.5934 2.5934 2.5934 2.9945 2.9945 2.9946 2.9946 3.0902 3.0902 3.0902 3.0902 3.2147 3.2147 3.2147 3.2147 3.2609 3.2609 3.2609 3.2609 3.3211 3.3211 3.3212 3.3212 3.3383 3.3383 3.3383 3.3383 4.8575 4.8575 4.8577 4.8577 5.3006 5.3006 5.3008 5.3008 5.8426 5.8426 5.8428 5.8428 5.8880 5.8880 5.8881 5.8881 6.0076 6.0076 6.0077 6.0077 6.0718 6.0718 6.0719 6.0719 6.4441 6.4441 6.4441 6.4441 6.5081 6.5081 6.5081 6.5081 6.5892 6.5892 6.5892 6.5892 6.6458 6.6458 6.6458 6.6458 8.0249 8.0249 8.0249 8.0249 8.7223 8.7223 8.7223 8.7223 8.9675 8.9675 8.9675 8.9675 9.4874 9.4874 9.4874 9.4874 9.9409 9.9409 9.9410 9.9410 9.9848 9.9848 9.9848 9.9848 10.3431 10.3431 10.3431 10.3431 10.4983 10.4983 10.4984 10.4984 10.8203 10.8203 10.8204 10.8205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.9388 0.9388 0.9388 0.9388 0.0381 0.0381 0.0381 0.0381 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1694 ( 42606 PWs) bands (ev): -85.1420 -85.1420 -85.1417 -85.1417 -85.1415 -85.1415 -85.1412 -85.1412 -51.0992 -51.0992 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2731 -49.2731 -49.2727 -49.2727 -49.2726 -49.2726 -48.6209 -48.6209 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0538 -25.0538 -25.0538 -25.0538 -25.0509 -25.0509 -25.0508 -25.0508 -24.2193 -24.2193 -24.2192 -24.2192 -24.2122 -24.2122 -24.2121 -24.2121 -24.1859 -24.1859 -24.1858 -24.1858 -24.1769 -24.1769 -24.1769 -24.1769 -11.6650 -11.6650 -11.6649 -11.6649 -11.5941 -11.5941 -11.5940 -11.5940 -11.2790 -11.2790 -11.2789 -11.2789 -11.2085 -11.2085 -11.2084 -11.2084 -8.7861 -8.7861 -8.7861 -8.7861 -8.7662 -8.7662 -8.7661 -8.7661 -8.5727 -8.5727 -8.5726 -8.5726 -8.5436 -8.5436 -8.5435 -8.5435 -8.4749 -8.4749 -8.4749 -8.4749 -8.4516 -8.4516 -8.4515 -8.4515 -7.9852 -7.9852 -7.9851 -7.9851 -7.8810 -7.8810 -7.8809 -7.8809 -7.8458 -7.8458 -7.8457 -7.8457 -7.8336 -7.8336 -7.8336 -7.8336 -7.7218 -7.7218 -7.7218 -7.7218 -7.6661 -7.6661 -7.6660 -7.6660 -7.6453 -7.6453 -7.6452 -7.6452 -7.6006 -7.6006 -7.6006 -7.6006 -7.5712 -7.5712 -7.5711 -7.5711 -7.5509 -7.5509 -7.5509 -7.5509 -7.4803 -7.4803 -7.4802 -7.4802 -7.4734 -7.4734 -7.4733 -7.4733 1.2796 1.2796 1.2797 1.2797 1.3543 1.3543 1.3545 1.3545 2.3509 2.3509 2.3510 2.3510 2.4770 2.4770 2.4770 2.4770 2.5434 2.5434 2.5434 2.5434 2.5823 2.5823 2.5824 2.5824 3.0180 3.0180 3.0181 3.0181 3.0896 3.0896 3.0897 3.0897 3.1981 3.1981 3.1982 3.1982 3.2769 3.2769 3.2770 3.2770 3.3156 3.3156 3.3157 3.3157 3.3304 3.3304 3.3305 3.3305 4.8797 4.8797 4.8798 4.8798 5.2707 5.2707 5.2709 5.2709 5.8487 5.8487 5.8488 5.8488 5.8884 5.8884 5.8885 5.8885 6.0104 6.0104 6.0105 6.0105 6.0667 6.0667 6.0668 6.0668 6.4452 6.4452 6.4452 6.4452 6.5260 6.5260 6.5260 6.5260 6.5773 6.5773 6.5773 6.5773 6.6414 6.6414 6.6414 6.6414 8.1199 8.1199 8.1200 8.1200 8.5530 8.5530 8.5530 8.5530 8.9698 8.9698 8.9699 8.9699 9.6418 9.6418 9.6419 9.6419 9.8791 9.8791 9.8791 9.8791 9.9352 9.9352 9.9352 9.9352 10.4241 10.4241 10.4241 10.4241 10.5315 10.5315 10.5316 10.5316 10.7586 10.7586 10.7587 10.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.8049 0.8049 0.8048 0.8048 0.0864 0.0864 0.0863 0.0863 0.0009 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2764 0.0000 ( 42680 PWs) bands (ev): -85.1421 -85.1421 -85.1420 -85.1420 -85.1415 -85.1415 -85.1415 -85.1415 -51.0993 -51.0993 -51.0992 -51.0992 -51.0988 -51.0988 -51.0988 -51.0988 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6209 -48.6209 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0533 -25.0533 -25.0532 -25.0532 -25.0514 -25.0514 -25.0513 -25.0513 -24.2111 -24.2111 -24.2110 -24.2110 -24.2034 -24.2034 -24.2033 -24.2033 -24.1943 -24.1943 -24.1942 -24.1942 -24.1858 -24.1858 -24.1857 -24.1857 -11.6473 -11.6473 -11.6470 -11.6470 -11.6114 -11.6114 -11.6110 -11.6110 -11.2627 -11.2627 -11.2617 -11.2617 -11.2242 -11.2242 -11.2230 -11.2230 -8.7874 -8.7874 -8.7821 -8.7821 -8.7703 -8.7703 -8.7629 -8.7629 -8.5639 -8.5639 -8.5624 -8.5624 -8.5419 -8.5419 -8.5381 -8.5381 -8.4812 -8.4812 -8.4792 -8.4792 -8.4450 -8.4450 -8.4435 -8.4435 -7.9614 -7.9614 -7.9577 -7.9577 -7.9122 -7.9122 -7.8875 -7.8875 -7.8643 -7.8643 -7.8414 -7.8414 -7.8327 -7.8327 -7.8320 -7.8320 -7.7043 -7.7043 -7.7000 -7.7000 -7.6800 -7.6800 -7.6687 -7.6687 -7.6342 -7.6342 -7.6246 -7.6246 -7.6155 -7.6155 -7.6035 -7.6035 -7.5792 -7.5792 -7.5602 -7.5602 -7.5488 -7.5488 -7.5427 -7.5427 -7.5196 -7.5196 -7.5140 -7.5140 -7.4914 -7.4914 -7.4910 -7.4910 1.2793 1.2793 1.2794 1.2794 1.3590 1.3590 1.3591 1.3591 2.3619 2.3619 2.3685 2.3685 2.4735 2.4735 2.4909 2.4909 2.5403 2.5403 2.5472 2.5472 2.5808 2.5808 2.5847 2.5847 2.9821 2.9821 2.9839 2.9839 3.1098 3.1098 3.1106 3.1106 3.2015 3.2015 3.2033 3.2033 3.2400 3.2400 3.2526 3.2526 3.3203 3.3203 3.3239 3.3239 3.3348 3.3348 3.3410 3.3410 4.9929 4.9929 4.9971 4.9971 5.2861 5.2861 5.2907 5.2907 5.8861 5.8861 5.8862 5.8862 5.9105 5.9105 5.9265 5.9265 6.0289 6.0289 6.0312 6.0312 6.0596 6.0596 6.0711 6.0711 6.4588 6.4588 6.4656 6.4656 6.4964 6.4964 6.5283 6.5283 6.5578 6.5578 6.5770 6.5770 6.6287 6.6287 6.6291 6.6291 7.8608 7.8608 7.8642 7.8642 8.6136 8.6136 8.6182 8.6182 8.8328 8.8328 8.8349 8.8349 9.4604 9.4604 9.4665 9.4665 9.6625 9.6625 9.6644 9.6644 10.0835 10.0835 10.0855 10.0855 10.3470 10.3470 10.3484 10.3484 10.5479 10.5479 10.5507 10.5507 10.7953 10.7953 10.7973 10.7973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9971 0.9971 0.9731 0.9731 0.7758 0.7758 0.2838 0.2838 0.0884 0.0884 0.0022 0.0022 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2764 0.1694 ( 42686 PWs) bands (ev): -85.1421 -85.1421 -85.1420 -85.1420 -85.1415 -85.1415 -85.1415 -85.1415 -51.0993 -51.0993 -51.0993 -51.0993 -51.0988 -51.0988 -51.0988 -51.0988 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0531 -25.0531 -25.0531 -25.0531 -25.0516 -25.0516 -25.0515 -25.0515 -24.2110 -24.2110 -24.2110 -24.2110 -24.2034 -24.2034 -24.2034 -24.2034 -24.1943 -24.1943 -24.1942 -24.1942 -24.1858 -24.1858 -24.1857 -24.1857 -11.6472 -11.6472 -11.6470 -11.6470 -11.6114 -11.6114 -11.6112 -11.6112 -11.2609 -11.2609 -11.2604 -11.2604 -11.2254 -11.2254 -11.2248 -11.2248 -8.7846 -8.7846 -8.7813 -8.7813 -8.7697 -8.7697 -8.7654 -8.7654 -8.5616 -8.5616 -8.5611 -8.5611 -8.5441 -8.5441 -8.5421 -8.5421 -8.4726 -8.4726 -8.4720 -8.4720 -8.4535 -8.4535 -8.4525 -8.4525 -7.9592 -7.9592 -7.9582 -7.9582 -7.9024 -7.9024 -7.8911 -7.8911 -7.8591 -7.8591 -7.8485 -7.8485 -7.8339 -7.8339 -7.8328 -7.8328 -7.7059 -7.7059 -7.7040 -7.7040 -7.6755 -7.6755 -7.6703 -7.6703 -7.6328 -7.6328 -7.6285 -7.6285 -7.6074 -7.6074 -7.6013 -7.6013 -7.5798 -7.5798 -7.5723 -7.5723 -7.5475 -7.5475 -7.5452 -7.5452 -7.5126 -7.5126 -7.5102 -7.5102 -7.4930 -7.4930 -7.4929 -7.4929 1.2946 1.2946 1.2947 1.2947 1.3433 1.3433 1.3434 1.3434 2.3712 2.3712 2.3758 2.3758 2.4563 2.4563 2.4652 2.4652 2.5493 2.5493 2.5531 2.5531 2.5774 2.5774 2.5779 2.5779 3.0261 3.0261 3.0280 3.0280 3.1054 3.1054 3.1070 3.1070 3.1859 3.1859 3.1869 3.1869 3.2154 3.2154 3.2197 3.2197 3.3225 3.3225 3.3227 3.3227 3.3507 3.3507 3.3536 3.3536 5.0243 5.0243 5.0271 5.0271 5.2489 5.2489 5.2520 5.2520 5.8903 5.8903 5.8917 5.8917 5.9119 5.9119 5.9210 5.9210 6.0329 6.0329 6.0336 6.0336 6.0604 6.0604 6.0664 6.0664 6.4602 6.4602 6.4633 6.4633 6.5114 6.5114 6.5300 6.5300 6.5624 6.5624 6.5755 6.5755 6.6164 6.6164 6.6167 6.6167 7.9888 7.9888 7.9907 7.9907 8.3067 8.3067 8.3077 8.3077 9.1074 9.1074 9.1124 9.1124 9.4176 9.4176 9.4239 9.4239 9.6773 9.6773 9.6788 9.6788 9.9050 9.9050 9.9056 9.9056 10.5273 10.5273 10.5287 10.5287 10.6005 10.6005 10.6030 10.6030 10.7282 10.7282 10.7308 10.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9976 0.9976 0.9233 0.9233 0.7541 0.7541 0.2201 0.2201 0.0977 0.0977 0.0053 0.0053 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1694 ( 42678 PWs) bands (ev): -85.1420 -85.1420 -85.1420 -85.1420 -85.1415 -85.1415 -85.1414 -85.1414 -51.0993 -51.0993 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2732 -49.2732 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6205 -48.6205 -25.0557 -25.0557 -25.0544 -25.0544 -25.0507 -25.0507 -25.0505 -25.0505 -24.2213 -24.2213 -24.2191 -24.2191 -24.2117 -24.2117 -24.2086 -24.2086 -24.1889 -24.1889 -24.1857 -24.1857 -24.1770 -24.1770 -24.1738 -24.1738 -11.6768 -11.6768 -11.6579 -11.6579 -11.5941 -11.5941 -11.5728 -11.5728 -11.2896 -11.2896 -11.2802 -11.2802 -11.2065 -11.2065 -11.2052 -11.2052 -8.7868 -8.7868 -8.7850 -8.7850 -8.7696 -8.7696 -8.7607 -8.7607 -8.5735 -8.5735 -8.5707 -8.5707 -8.5460 -8.5460 -8.5363 -8.5363 -8.4938 -8.4938 -8.4751 -8.4751 -8.4584 -8.4584 -8.4477 -8.4477 -8.0043 -8.0043 -7.9851 -7.9851 -7.9037 -7.9037 -7.8896 -7.8896 -7.8410 -7.8410 -7.8319 -7.8319 -7.8176 -7.8176 -7.8133 -7.8133 -7.7428 -7.7428 -7.7169 -7.7169 -7.6979 -7.6979 -7.6759 -7.6759 -7.6531 -7.6531 -7.6407 -7.6407 -7.5996 -7.5996 -7.5857 -7.5857 -7.5728 -7.5728 -7.5646 -7.5646 -7.5420 -7.5420 -7.5343 -7.5343 -7.4822 -7.4822 -7.4799 -7.4799 -7.4692 -7.4692 -7.4629 -7.4629 1.2771 1.2771 1.2866 1.2866 1.3442 1.3442 1.3627 1.3627 2.3271 2.3271 2.4008 2.4008 2.4134 2.4134 2.4240 2.4240 2.5706 2.5706 2.5763 2.5763 2.5913 2.5913 2.5997 2.5997 3.0143 3.0143 3.0532 3.0532 3.0728 3.0728 3.1477 3.1477 3.1734 3.1734 3.1862 3.1862 3.1899 3.1899 3.2290 3.2290 3.3175 3.3175 3.3479 3.3479 3.3670 3.3670 3.3931 3.3931 4.7518 4.7518 4.8571 4.8571 5.2626 5.2626 5.2817 5.2817 5.8602 5.8602 5.8657 5.8657 5.8824 5.8824 5.8996 5.8996 6.0078 6.0078 6.0119 6.0119 6.0703 6.0703 6.0771 6.0771 6.4376 6.4376 6.4690 6.4690 6.5001 6.5001 6.5338 6.5338 6.5631 6.5631 6.5758 6.5758 6.6243 6.6243 6.6300 6.6300 7.9404 7.9404 8.0854 8.0854 8.3848 8.3848 8.6653 8.6653 8.7810 8.7810 8.8423 8.8423 9.3990 9.3990 9.5179 9.5179 9.7581 9.7581 9.8120 9.8120 10.1240 10.1240 10.1489 10.1489 10.4354 10.4354 10.5203 10.5203 10.5413 10.5413 10.5542 10.5542 10.5946 10.5946 10.6220 10.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9963 0.9963 0.9651 0.9651 0.6985 0.6985 0.2120 0.2120 0.0959 0.0959 0.0030 0.0030 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.2764 0.1694 ( 42655 PWs) bands (ev): -85.1420 -85.1420 -85.1419 -85.1419 -85.1415 -85.1415 -85.1413 -85.1413 -51.0993 -51.0993 -51.0992 -51.0992 -51.0988 -51.0988 -51.0987 -51.0987 -49.2732 -49.2732 -49.2731 -49.2731 -49.2727 -49.2727 -49.2727 -49.2727 -48.6210 -48.6210 -48.6209 -48.6209 -48.6205 -48.6205 -48.6204 -48.6204 -25.0544 -25.0544 -25.0534 -25.0534 -25.0518 -25.0518 -25.0516 -25.0516 -24.2133 -24.2133 -24.2109 -24.2109 -24.2031 -24.2031 -24.1999 -24.1999 -24.1971 -24.1971 -24.1941 -24.1941 -24.1858 -24.1858 -24.1826 -24.1826 -11.6502 -11.6502 -11.6408 -11.6408 -11.6090 -11.6090 -11.5978 -11.5978 -11.2687 -11.2687 -11.2621 -11.2621 -11.2268 -11.2268 -11.2245 -11.2245 -8.7834 -8.7834 -8.7810 -8.7810 -8.7723 -8.7723 -8.7656 -8.7656 -8.5632 -8.5632 -8.5590 -8.5590 -8.5474 -8.5474 -8.5404 -8.5404 -8.4858 -8.4858 -8.4747 -8.4747 -8.4640 -8.4640 -8.4542 -8.4542 -7.9621 -7.9621 -7.9469 -7.9469 -7.9076 -7.9076 -7.8897 -7.8897 -7.8543 -7.8543 -7.8432 -7.8432 -7.8286 -7.8286 -7.8252 -7.8252 -7.7163 -7.7163 -7.7054 -7.7054 -7.6822 -7.6822 -7.6670 -7.6670 -7.6432 -7.6432 -7.6169 -7.6169 -7.6085 -7.6085 -7.5946 -7.5946 -7.5746 -7.5746 -7.5665 -7.5665 -7.5512 -7.5512 -7.5398 -7.5398 -7.5204 -7.5204 -7.5094 -7.5094 -7.4997 -7.4997 -7.4908 -7.4908 1.2926 1.2926 1.3029 1.3029 1.3322 1.3322 1.3471 1.3471 2.3780 2.3780 2.4195 2.4195 2.4280 2.4280 2.4618 2.4618 2.5365 2.5365 2.5558 2.5558 2.5706 2.5706 2.5895 2.5895 3.0388 3.0388 3.0573 3.0573 3.0657 3.0657 3.1082 3.1082 3.1791 3.1791 3.1950 3.1950 3.2170 3.2170 3.2228 3.2228 3.2929 3.2929 3.3181 3.3181 3.3454 3.3454 3.3573 3.3573 4.9686 4.9686 5.0265 5.0265 5.2403 5.2403 5.2539 5.2539 5.8941 5.8941 5.9021 5.9021 5.9122 5.9122 5.9221 5.9221 6.0346 6.0346 6.0377 6.0377 6.0650 6.0650 6.0712 6.0712 6.4624 6.4624 6.4796 6.4796 6.5038 6.5038 6.5200 6.5200 6.5645 6.5645 6.5737 6.5737 6.6037 6.6037 6.6156 6.6156 7.7656 7.7656 7.9569 7.9569 8.0342 8.0342 8.2230 8.2230 8.8688 8.8688 9.1323 9.1323 9.2142 9.2142 9.4300 9.4300 9.8108 9.8108 9.8925 9.8925 10.0571 10.0571 10.1925 10.1925 10.3358 10.3358 10.4638 10.4638 10.5304 10.5304 10.6521 10.6521 10.7055 10.7055 10.7965 10.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9920 0.9920 0.9545 0.9545 0.8644 0.8644 0.1951 0.1951 0.1102 0.1102 0.0134 0.0134 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5452 ev ! total energy = -2089.11028230 Ry Harris-Foulkes estimate = -2089.11028230 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1453.12916775 Ry hartree contribution = 802.36367941 Ry xc contribution = -310.71001991 Ry ewald contribution = -1127.63148775 Ry smearing contrib. (-TS) = -0.00328631 Ry convergence has been achieved in 28 iterations Writing output data file K3CoO2.save init_run : 30.76s CPU 22.72s WALL ( 1 calls) electrons : 2170.29s CPU 1578.82s WALL ( 1 calls) Called by init_run: wfcinit : 28.37s CPU 21.10s WALL ( 1 calls) potinit : 0.31s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 1610.07s CPU 1286.32s WALL ( 28 calls) sum_band : 532.66s CPU 275.01s WALL ( 28 calls) v_of_rho : 1.02s CPU 0.52s WALL ( 29 calls) v_h : 0.08s CPU 0.04s WALL ( 29 calls) v_xc : 0.94s CPU 0.48s WALL ( 29 calls) newd : 24.28s CPU 15.30s WALL ( 29 calls) mix_rho : 1.66s CPU 0.85s WALL ( 28 calls) Called by c_bands: init_us_2 : 13.78s CPU 7.23s WALL ( 798 calls) cegterg : 1445.42s CPU 1200.66s WALL ( 392 calls) Called by sum_band: sum_band:bec : 23.70s CPU 12.08s WALL ( 392 calls) addusdens : 13.13s CPU 8.99s WALL ( 28 calls) Called by *egterg: h_psi : 906.37s CPU 670.24s WALL ( 1269 calls) s_psi : 120.92s CPU 120.80s WALL ( 1269 calls) g_psi : 3.13s CPU 3.18s WALL ( 863 calls) cdiaghg : 145.56s CPU 147.45s WALL ( 1255 calls) cegterg:over : 88.62s CPU 88.58s WALL ( 863 calls) cegterg:upda : 70.22s CPU 72.97s WALL ( 863 calls) cegterg:last : 39.72s CPU 39.74s WALL ( 392 calls) cdiaghg:chol : 9.89s CPU 10.08s WALL ( 1255 calls) cdiaghg:inve : 7.48s CPU 7.61s WALL ( 1255 calls) cdiaghg:para : 14.69s CPU 14.92s WALL ( 2510 calls) Called by h_psi: h_psi:vloc : 657.01s CPU 422.53s WALL ( 1269 calls) h_psi:vnl : 239.90s CPU 239.78s WALL ( 1269 calls) add_vuspsi : 121.18s CPU 121.10s WALL ( 1269 calls) General routines calbec : 279.47s CPU 200.57s WALL ( 1661 calls) fft : 3.82s CPU 1.92s WALL ( 883 calls) ffts : 0.68s CPU 0.40s WALL ( 228 calls) fftw : 915.71s CPU 540.43s WALL ( 1140512 calls) interpolate : 1.32s CPU 0.68s WALL ( 228 calls) Parallel routines fft_scatter : 257.45s CPU 194.52s WALL ( 1141623 calls) PWSCF : 37m 3.32s CPU 27m16.08s WALL This run was terminated on: 0:58:20 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=