Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:46 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 156 154 41 9401 9218 1273 Max 157 155 42 9404 9245 1276 Sum 5627 5551 1483 338493 332223 45897 bravais-lattice index = 14 lattice parameter (alat) = 13.1619 a.u. unit-cell volume = 3436.5087 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 206.00 number of Kohn-Sham states= 248 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)= 13.161942 celldm(2)= 1.323762 celldm(3)= 1.377602 celldm(4)= -0.469780 celldm(5)= 0.000524 celldm(6)= -0.310511 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.411042 1.258328 0.000000 ) a(3) = ( 0.000721 -0.680587 1.197743 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.326657 0.185012 ) b(2) = ( 0.000000 0.794705 0.451571 ) b(3) = ( 0.000000 0.000000 0.834904 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 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 0.2783012), wk = 0.0555556 k( 3) = ( 0.0000000 0.2649018 0.1505237), wk = 0.0555556 k( 4) = ( 0.0000000 0.2649018 0.4288249), wk = 0.0555556 k( 5) = ( 0.0000000 0.2649018 -0.1277775), wk = 0.0555556 k( 6) = ( 0.2500000 0.0816643 0.0462531), wk = 0.0555556 k( 7) = ( 0.2500000 0.0816643 0.3245543), wk = 0.0555556 k( 8) = ( 0.2500000 0.0816643 -0.2320481), wk = 0.0555556 k( 9) = ( 0.2500000 0.3465661 0.1967768), wk = 0.0555556 k( 10) = ( 0.2500000 0.3465661 0.4750780), wk = 0.0555556 k( 11) = ( 0.2500000 0.3465661 -0.0815244), wk = 0.0555556 k( 12) = ( 0.2500000 -0.1832375 -0.1042706), wk = 0.0555556 k( 13) = ( 0.2500000 -0.1832375 0.1740306), wk = 0.0555556 k( 14) = ( 0.2500000 -0.1832375 -0.3825718), wk = 0.0555556 k( 15) = ( -0.5000000 -0.1633286 -0.0925062), wk = 0.0277778 k( 16) = ( -0.5000000 -0.1633286 0.1857950), wk = 0.0555556 k( 17) = ( -0.5000000 0.1015732 0.0580175), wk = 0.0555556 k( 18) = ( -0.5000000 0.1015732 0.3363187), wk = 0.0555556 k( 19) = ( -0.5000000 0.1015732 -0.2202837), wk = 0.0555556 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 338493 G-vectors FFT dimensions: ( 75, 100, 108) Smooth grid: 332223 G-vectors FFT dimensions: ( 75, 100, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.86 Mb ( 2342, 248) NL pseudopotentials 10.51 Mb ( 1171, 588) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 9403) G-vector shells 0.07 Mb ( 9358) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 35.45 Mb ( 2342, 992) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 4.45 Mb ( 588, 2, 248) Arrays for rho mixing 2.75 Mb ( 22500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 205.77034, renormalised to 206.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 29.8 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 130.1 secs total energy = -1959.90387297 Ry Harris-Foulkes estimate = -1976.15769808 Ry estimated scf accuracy < 19.23567992 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 4.4 total cpu time spent up to now is 260.0 secs total energy = -1949.01090125 Ry Harris-Foulkes estimate = -2035.61264165 Ry estimated scf accuracy < 415.89065307 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 7.0 total cpu time spent up to now is 415.6 secs total energy = -1969.16252959 Ry Harris-Foulkes estimate = -1982.16386138 Ry estimated scf accuracy < 59.31575206 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 3.7 total cpu time spent up to now is 494.7 secs total energy = -1975.13317422 Ry Harris-Foulkes estimate = -1975.84987799 Ry estimated scf accuracy < 34.80795947 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 555.5 secs total energy = -1974.70953300 Ry Harris-Foulkes estimate = -1975.21684287 Ry estimated scf accuracy < 27.48248240 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 616.1 secs total energy = -1972.36903600 Ry Harris-Foulkes estimate = -1974.79112672 Ry estimated scf accuracy < 27.76924046 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 676.6 secs total energy = -1972.35932361 Ry Harris-Foulkes estimate = -1974.52658254 Ry estimated scf accuracy < 16.75384671 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-03, avg # of iterations = 1.0 total cpu time spent up to now is 737.1 secs total energy = -1973.93346352 Ry Harris-Foulkes estimate = -1974.83465410 Ry estimated scf accuracy < 22.70900533 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-03, avg # of iterations = 1.0 total cpu time spent up to now is 798.6 secs total energy = -1974.10085500 Ry Harris-Foulkes estimate = -1974.10941828 Ry estimated scf accuracy < 5.43840602 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 859.1 secs total energy = -1973.41705902 Ry Harris-Foulkes estimate = -1974.15628094 Ry estimated scf accuracy < 12.25277103 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 919.8 secs total energy = -1974.12477212 Ry Harris-Foulkes estimate = -1974.11443742 Ry estimated scf accuracy < 7.11641773 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 980.5 secs total energy = -1974.03174952 Ry Harris-Foulkes estimate = -1974.14627870 Ry estimated scf accuracy < 8.16349557 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1041.1 secs total energy = -1973.79514989 Ry Harris-Foulkes estimate = -1974.04173856 Ry estimated scf accuracy < 7.03946443 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1102.5 secs total energy = -1973.88073189 Ry Harris-Foulkes estimate = -1973.90497652 Ry estimated scf accuracy < 0.72172509 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1163.1 secs total energy = -1973.88448443 Ry Harris-Foulkes estimate = -1973.88813089 Ry estimated scf accuracy < 0.18896353 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-05, avg # of iterations = 5.4 total cpu time spent up to now is 1236.8 secs total energy = -1973.87569309 Ry Harris-Foulkes estimate = -1973.88757760 Ry estimated scf accuracy < 0.23871174 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-05, avg # of iterations = 1.7 total cpu time spent up to now is 1299.4 secs total energy = -1973.87544501 Ry Harris-Foulkes estimate = -1973.88227750 Ry estimated scf accuracy < 0.40210734 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1360.0 secs total energy = -1973.86996279 Ry Harris-Foulkes estimate = -1973.87827341 Ry estimated scf accuracy < 0.09486400 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 2.6 total cpu time spent up to now is 1425.7 secs total energy = -1973.84861234 Ry Harris-Foulkes estimate = -1973.88193859 Ry estimated scf accuracy < 0.48092931 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 3.3 total cpu time spent up to now is 1494.0 secs total energy = -1973.85491532 Ry Harris-Foulkes estimate = -1973.87756908 Ry estimated scf accuracy < 0.74762155 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1554.7 secs total energy = -1973.85905632 Ry Harris-Foulkes estimate = -1973.87506032 Ry estimated scf accuracy < 0.59186564 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1615.5 secs total energy = -1973.86745298 Ry Harris-Foulkes estimate = -1973.87141081 Ry estimated scf accuracy < 0.27989690 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1676.4 secs total energy = -1973.86868406 Ry Harris-Foulkes estimate = -1973.86976229 Ry estimated scf accuracy < 0.00491346 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 6.7 total cpu time spent up to now is 1771.6 secs total energy = -1973.86847135 Ry Harris-Foulkes estimate = -1973.87049052 Ry estimated scf accuracy < 0.01103124 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1839.1 secs total energy = -1973.86932332 Ry Harris-Foulkes estimate = -1973.86943051 Ry estimated scf accuracy < 0.00071498 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1914.1 secs total energy = -1973.86931863 Ry Harris-Foulkes estimate = -1973.86948014 Ry estimated scf accuracy < 0.00237586 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1974.7 secs total energy = -1973.86934891 Ry Harris-Foulkes estimate = -1973.86947585 Ry estimated scf accuracy < 0.00101579 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 1.8 total cpu time spent up to now is 2038.4 secs total energy = -1973.86940399 Ry Harris-Foulkes estimate = -1973.86942883 Ry estimated scf accuracy < 0.00016568 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-08, avg # of iterations = 1.1 total cpu time spent up to now is 2099.5 secs total energy = -1973.86941284 Ry Harris-Foulkes estimate = -1973.86941972 Ry estimated scf accuracy < 0.00002430 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2177.1 secs total energy = -1973.86941719 Ry Harris-Foulkes estimate = -1973.86942022 Ry estimated scf accuracy < 0.00004484 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2238.1 secs total energy = -1973.86941825 Ry Harris-Foulkes estimate = -1973.86941929 Ry estimated scf accuracy < 0.00003526 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2299.8 secs total energy = -1973.86941848 Ry Harris-Foulkes estimate = -1973.86941920 Ry estimated scf accuracy < 0.00002569 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2360.7 secs total energy = -1973.86941886 Ry Harris-Foulkes estimate = -1973.86941899 Ry estimated scf accuracy < 0.00000656 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 2.2 total cpu time spent up to now is 2424.5 secs total energy = -1973.86941895 Ry Harris-Foulkes estimate = -1973.86941899 Ry estimated scf accuracy < 0.00000018 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-11, avg # of iterations = 3.8 total cpu time spent up to now is 2502.9 secs total energy = -1973.86941899 Ry Harris-Foulkes estimate = -1973.86941901 Ry estimated scf accuracy < 0.00000019 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2563.8 secs total energy = -1973.86941899 Ry Harris-Foulkes estimate = -1973.86941900 Ry estimated scf accuracy < 0.00000005 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2632.2 secs total energy = -1973.86941899 Ry Harris-Foulkes estimate = -1973.86941899 Ry estimated scf accuracy < 0.00000002 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.1 total cpu time spent up to now is 2693.2 secs total energy = -1973.86941899 Ry Harris-Foulkes estimate = -1973.86941899 Ry estimated scf accuracy < 0.00000002 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2757.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41479 PWs) bands (ev): -85.1163 -85.1163 -85.1154 -85.1154 -84.2959 -84.2959 -84.2958 -84.2958 -51.0009 -51.0009 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6152 -48.6152 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6307 -22.6307 -22.2291 -22.2291 -21.8150 -21.8150 -21.4574 -21.4574 -21.1938 -21.1938 -20.9859 -20.9859 -20.4184 -20.4184 -20.2026 -20.2026 -20.1808 -20.1808 -19.8960 -19.8960 -11.8870 -11.8870 -11.5329 -11.5329 -11.3833 -11.3833 -11.3308 -11.3308 -10.2074 -10.2074 -10.1948 -10.1948 -9.9807 -9.9807 -9.9668 -9.9668 -8.1391 -8.1391 -7.8592 -7.8592 -7.6918 -7.6918 -6.8019 -6.8019 -6.5446 -6.5446 -6.3951 -6.3951 -6.0868 -6.0868 -5.8067 -5.8067 -5.8038 -5.8038 -5.6035 -5.6035 -5.5263 -5.5263 -5.4137 -5.4137 -5.2410 -5.2410 -5.0964 -5.0964 -5.0710 -5.0710 -4.9960 -4.9960 -4.8845 -4.8845 -4.8830 -4.8830 -4.7583 -4.7583 -4.5831 -4.5831 -4.4380 -4.4380 -4.3334 -4.3334 -4.2855 -4.2855 -4.1717 -4.1717 -4.0401 -4.0401 -3.7418 -3.7418 -3.7270 -3.7270 -3.4616 -3.4616 -3.2197 -3.2197 -2.9221 -2.9221 1.3975 1.3975 1.5203 1.5203 1.5372 1.5372 2.3154 2.3154 2.7738 2.7738 2.8022 2.8022 2.9130 2.9130 2.9921 2.9921 3.5381 3.5381 3.6381 3.6381 3.7759 3.7759 3.7771 3.7771 3.9942 3.9942 4.0406 4.0406 4.1225 4.1225 4.2674 4.2674 4.3505 4.3505 4.4633 4.4633 4.6338 4.6338 4.6981 4.6981 5.0160 5.0160 5.0223 5.0223 5.2198 5.2198 5.7261 5.7261 5.7784 5.7784 5.9480 5.9480 5.9636 5.9636 6.1229 6.1229 6.1715 6.1715 6.1755 6.1755 6.3183 6.3183 6.3357 6.3357 6.3638 6.3638 6.6529 6.6529 6.7409 6.7409 6.7806 6.7806 6.8084 6.8084 6.8524 6.8524 6.8629 6.8629 6.8700 6.8700 6.9244 6.9244 7.0848 7.0848 7.1043 7.1043 7.3057 7.3057 7.6006 7.6006 8.6332 8.6332 8.8557 8.8557 9.1708 9.1708 9.1778 9.1778 9.4223 9.4223 9.5412 9.5412 9.8332 9.8332 10.0590 10.0590 10.2341 10.2341 10.4597 10.4597 10.6059 10.6059 10.6805 10.6805 10.7473 10.7473 10.8940 10.8940 10.9026 10.9026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9934 0.9934 0.8569 0.8569 0.7342 0.7342 0.6218 0.6218 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2783 ( 41506 PWs) bands (ev): -85.1164 -85.1164 -85.1155 -85.1155 -84.2960 -84.2960 -84.2959 -84.2959 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0412 -48.0412 -22.6298 -22.6298 -22.2303 -22.2303 -21.8174 -21.8174 -21.4532 -21.4532 -21.1956 -21.1956 -20.9853 -20.9853 -20.4188 -20.4188 -20.2046 -20.2046 -20.1790 -20.1790 -19.8958 -19.8958 -11.8870 -11.8870 -11.5357 -11.5357 -11.3837 -11.3837 -11.3336 -11.3336 -10.2012 -10.2012 -10.1911 -10.1911 -9.9926 -9.9926 -9.9577 -9.9577 -8.1422 -8.1422 -7.8566 -7.8566 -7.6726 -7.6726 -6.8273 -6.8273 -6.5808 -6.5808 -6.3111 -6.3111 -6.1116 -6.1116 -5.9100 -5.9100 -5.7241 -5.7241 -5.6681 -5.6681 -5.4702 -5.4702 -5.3853 -5.3853 -5.2235 -5.2235 -5.1282 -5.1282 -5.0371 -5.0371 -5.0055 -5.0055 -4.9138 -4.9138 -4.8089 -4.8089 -4.7534 -4.7534 -4.6365 -4.6365 -4.4895 -4.4895 -4.3481 -4.3481 -4.2603 -4.2603 -4.1846 -4.1846 -4.0398 -4.0398 -3.7328 -3.7328 -3.7270 -3.7270 -3.4500 -3.4500 -3.2114 -3.2114 -2.9195 -2.9195 1.3968 1.3968 1.5193 1.5193 1.5389 1.5389 2.3160 2.3160 2.7783 2.7783 2.8023 2.8023 2.9224 2.9224 2.9863 2.9863 3.5379 3.5379 3.6292 3.6292 3.7739 3.7739 3.8128 3.8128 3.9654 3.9654 4.1002 4.1002 4.1207 4.1207 4.1894 4.1894 4.3097 4.3097 4.4541 4.4541 4.6570 4.6570 4.7064 4.7064 5.0092 5.0092 5.0476 5.0476 5.2305 5.2305 5.7903 5.7903 5.8292 5.8292 5.8986 5.8986 5.9612 5.9612 6.1129 6.1129 6.1440 6.1440 6.1886 6.1886 6.3030 6.3030 6.3188 6.3188 6.3695 6.3695 6.6650 6.6650 6.6988 6.6988 6.8011 6.8011 6.8256 6.8256 6.8540 6.8540 6.8704 6.8704 6.8983 6.8983 6.9517 6.9517 7.0165 7.0165 7.1423 7.1423 7.3045 7.3045 7.7776 7.7776 8.2958 8.2958 8.6778 8.6778 9.3388 9.3388 9.3711 9.3711 9.5688 9.5688 9.6092 9.6092 9.7344 9.7344 10.0947 10.0947 10.2186 10.2186 10.3158 10.3158 10.4690 10.4690 10.5577 10.5577 10.6753 10.6753 10.8297 10.8297 10.9091 10.9091 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 0.9962 0.9962 0.9772 0.9772 0.8412 0.8412 0.6140 0.6140 0.1703 0.1703 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2649 0.1505 ( 41534 PWs) bands (ev): -85.1165 -85.1165 -85.1156 -85.1156 -84.2961 -84.2961 -84.2959 -84.2959 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3375 -49.3375 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6299 -22.6299 -22.2301 -22.2301 -21.8166 -21.8166 -21.4555 -21.4555 -21.1934 -21.1934 -20.9859 -20.9859 -20.4189 -20.4189 -20.2034 -20.2034 -20.1801 -20.1801 -19.8958 -19.8958 -11.8889 -11.8889 -11.5375 -11.5375 -11.3850 -11.3850 -11.3310 -11.3310 -10.2045 -10.2045 -10.1803 -10.1803 -9.9907 -9.9907 -9.9591 -9.9591 -8.1536 -8.1536 -7.8461 -7.8461 -7.6734 -7.6734 -6.8064 -6.8064 -6.5613 -6.5613 -6.3975 -6.3975 -6.0675 -6.0675 -5.8204 -5.8204 -5.8021 -5.8021 -5.6758 -5.6758 -5.4802 -5.4802 -5.3875 -5.3875 -5.2387 -5.2387 -5.1146 -5.1146 -5.0485 -5.0485 -5.0058 -5.0058 -4.9330 -4.9330 -4.8695 -4.8695 -4.7718 -4.7718 -4.5897 -4.5897 -4.4234 -4.4234 -4.3577 -4.3577 -4.2592 -4.2592 -4.1853 -4.1853 -4.0425 -4.0425 -3.7381 -3.7381 -3.7024 -3.7024 -3.4535 -3.4535 -3.2112 -3.2112 -2.9204 -2.9204 1.4378 1.4378 1.5242 1.5242 1.6077 1.6077 2.3151 2.3151 2.7480 2.7480 2.8007 2.8007 2.9239 2.9239 2.9956 2.9956 3.4368 3.4368 3.6100 3.6100 3.7741 3.7741 3.8488 3.8488 3.9688 3.9688 4.0609 4.0609 4.1185 4.1185 4.1813 4.1813 4.3690 4.3690 4.4481 4.4481 4.6544 4.6544 4.7043 4.7043 4.9786 4.9786 5.0046 5.0046 5.2230 5.2230 5.7573 5.7573 5.8205 5.8205 5.8965 5.8965 5.9528 5.9528 6.1066 6.1066 6.1488 6.1488 6.1980 6.1980 6.3046 6.3046 6.3281 6.3281 6.3647 6.3647 6.6657 6.6657 6.7044 6.7044 6.7603 6.7603 6.8091 6.8091 6.8231 6.8231 6.8676 6.8676 6.8926 6.8926 6.9588 6.9588 7.0271 7.0271 7.1704 7.1704 7.2907 7.2907 7.9209 7.9209 8.4446 8.4446 8.7984 8.7984 9.0746 9.0746 9.2550 9.2550 9.4510 9.4510 9.5845 9.5845 9.8098 9.8098 10.1465 10.1465 10.2642 10.2642 10.3741 10.3741 10.5762 10.5762 10.6973 10.6973 10.8100 10.8100 10.8420 10.8420 10.9111 10.9111 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 0.9998 0.9998 0.9931 0.9931 0.9809 0.9809 0.6615 0.6615 0.2377 0.2377 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2649 0.4288 ( 41545 PWs) bands (ev): -85.1165 -85.1165 -85.1156 -85.1156 -84.2961 -84.2961 -84.2960 -84.2960 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3375 -49.3375 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6297 -22.6297 -22.2303 -22.2303 -21.8174 -21.8174 -21.4532 -21.4532 -21.1955 -21.1955 -20.9853 -20.9853 -20.4188 -20.4188 -20.2046 -20.2046 -20.1790 -20.1790 -19.8958 -19.8958 -11.8888 -11.8888 -11.5376 -11.5376 -11.3853 -11.3853 -11.3312 -11.3312 -10.2055 -10.2055 -10.1786 -10.1786 -9.9917 -9.9917 -9.9578 -9.9578 -8.1421 -8.1421 -7.8575 -7.8575 -7.6734 -7.6734 -6.8263 -6.8263 -6.5814 -6.5814 -6.3188 -6.3188 -6.1147 -6.1147 -5.9146 -5.9146 -5.7362 -5.7362 -5.6627 -5.6627 -5.4728 -5.4728 -5.3799 -5.3799 -5.2281 -5.2281 -5.1219 -5.1219 -5.0505 -5.0505 -4.9997 -4.9997 -4.9211 -4.9211 -4.8092 -4.8092 -4.7622 -4.7622 -4.5748 -4.5748 -4.5417 -4.5417 -4.3439 -4.3439 -4.2552 -4.2552 -4.1791 -4.1791 -4.0472 -4.0472 -3.7368 -3.7368 -3.7039 -3.7039 -3.4524 -3.4524 -3.2109 -3.2109 -2.9190 -2.9190 1.4369 1.4369 1.5243 1.5243 1.6073 1.6073 2.3183 2.3183 2.7532 2.7532 2.7916 2.7916 2.9293 2.9293 2.9880 2.9880 3.4375 3.4375 3.6073 3.6073 3.7825 3.7825 3.8645 3.8645 3.9631 3.9631 4.0720 4.0720 4.1437 4.1437 4.1602 4.1602 4.3469 4.3469 4.4102 4.4102 4.6524 4.6524 4.7023 4.7023 4.9588 4.9588 5.0269 5.0269 5.2272 5.2272 5.8071 5.8071 5.8548 5.8548 5.8908 5.8908 5.9472 5.9472 6.0815 6.0815 6.1575 6.1575 6.1928 6.1928 6.2953 6.2953 6.3284 6.3284 6.3776 6.3776 6.6576 6.6576 6.7125 6.7125 6.7680 6.7680 6.8006 6.8006 6.8365 6.8365 6.8696 6.8696 6.9051 6.9051 6.9509 6.9509 7.0168 7.0168 7.1590 7.1590 7.2920 7.2920 7.9792 7.9792 8.3341 8.3341 8.8277 8.8277 9.0341 9.0341 9.3640 9.3640 9.4356 9.4356 9.5927 9.5927 9.9040 9.9040 10.0459 10.0459 10.0782 10.0782 10.2436 10.2436 10.5397 10.5397 10.5675 10.5675 10.7755 10.7755 10.8347 10.8347 11.0939 11.0939 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 0.9997 0.9997 0.9963 0.9963 0.9505 0.9505 0.6283 0.6283 0.1103 0.1103 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2649-0.1278 ( 41547 PWs) bands (ev): -85.1165 -85.1165 -85.1156 -85.1156 -84.2961 -84.2961 -84.2960 -84.2960 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3375 -49.3375 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6305 -22.6305 -22.2294 -22.2294 -21.8157 -21.8157 -21.4553 -21.4553 -21.1957 -21.1957 -20.9854 -20.9854 -20.4183 -20.4183 -20.2038 -20.2038 -20.1797 -20.1797 -19.8960 -19.8960 -11.8887 -11.8887 -11.5348 -11.5348 -11.3852 -11.3852 -11.3285 -11.3285 -10.2124 -10.2124 -10.1810 -10.1810 -9.9804 -9.9804 -9.9659 -9.9659 -8.1283 -8.1283 -7.8699 -7.8699 -7.6925 -7.6925 -6.8204 -6.8204 -6.5694 -6.5694 -6.3204 -6.3204 -6.1309 -6.1309 -5.9249 -5.9249 -5.7282 -5.7282 -5.5966 -5.5966 -5.5275 -5.5275 -5.4009 -5.4009 -5.2390 -5.2390 -5.0998 -5.0998 -5.0590 -5.0590 -4.9775 -4.9775 -4.8771 -4.8771 -4.8159 -4.8159 -4.7561 -4.7561 -4.6400 -4.6400 -4.4726 -4.4726 -4.3405 -4.3405 -4.2890 -4.2890 -4.1689 -4.1689 -4.0365 -4.0365 -3.7440 -3.7440 -3.7060 -3.7060 -3.4677 -3.4677 -3.2163 -3.2163 -2.9204 -2.9204 1.4370 1.4370 1.5248 1.5248 1.6063 1.6063 2.3208 2.3208 2.7502 2.7502 2.7835 2.7835 2.9284 2.9284 2.9819 2.9819 3.4402 3.4402 3.6085 3.6085 3.7820 3.7820 3.8467 3.8467 3.9969 3.9969 4.0588 4.0588 4.1353 4.1353 4.2124 4.2124 4.3279 4.3279 4.4238 4.4238 4.6422 4.6422 4.6912 4.6912 4.9556 4.9556 5.0081 5.0081 5.2317 5.2317 5.7788 5.7788 5.8139 5.8139 5.9257 5.9257 5.9511 5.9511 6.0776 6.0776 6.1650 6.1650 6.2060 6.2060 6.3076 6.3076 6.3295 6.3295 6.3896 6.3896 6.6550 6.6550 6.7347 6.7347 6.7702 6.7702 6.8033 6.8033 6.8319 6.8319 6.8517 6.8517 6.8969 6.8969 6.9297 6.9297 7.0198 7.0198 7.1449 7.1449 7.2827 7.2827 7.8459 7.8459 8.5733 8.5733 8.9359 8.9359 9.0051 9.0051 9.2536 9.2536 9.3771 9.3771 9.4892 9.4892 9.7069 9.7069 10.0928 10.0928 10.2395 10.2395 10.4311 10.4311 10.5695 10.5695 10.6439 10.6439 10.7741 10.7741 10.8371 10.8371 10.8696 10.8696 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 0.9996 0.9996 0.9955 0.9955 0.9643 0.9643 0.8630 0.8630 0.1852 0.1852 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0817 0.0463 ( 41522 PWs) bands (ev): -85.1164 -85.1164 -85.1156 -85.1156 -84.2960 -84.2960 -84.2959 -84.2959 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0412 -48.0412 -22.6264 -22.6264 -22.2342 -22.2342 -21.8194 -21.8194 -21.4509 -21.4509 -21.1950 -21.1950 -20.9856 -20.9856 -20.4187 -20.4187 -20.2039 -20.2039 -20.1797 -20.1797 -19.8960 -19.8960 -11.8887 -11.8887 -11.5365 -11.5365 -11.3815 -11.3815 -11.3297 -11.3297 -10.2092 -10.2092 -10.1898 -10.1898 -9.9915 -9.9915 -9.9591 -9.9591 -8.1512 -8.1512 -7.8551 -7.8551 -7.6488 -7.6488 -6.8276 -6.8276 -6.5930 -6.5930 -6.3425 -6.3425 -6.0877 -6.0877 -5.8817 -5.8817 -5.7380 -5.7380 -5.6353 -5.6353 -5.4922 -5.4922 -5.4170 -5.4170 -5.2365 -5.2365 -5.1165 -5.1165 -5.0389 -5.0389 -5.0050 -5.0050 -4.9070 -4.9070 -4.8294 -4.8294 -4.7514 -4.7514 -4.5821 -4.5821 -4.5044 -4.5044 -4.3325 -4.3325 -4.2625 -4.2625 -4.1806 -4.1806 -4.0423 -4.0423 -3.7551 -3.7551 -3.7130 -3.7130 -3.4576 -3.4576 -3.2139 -3.2139 -2.9230 -2.9230 1.4026 1.4026 1.5154 1.5154 1.5305 1.5305 2.3449 2.3449 2.7558 2.7558 2.8034 2.8034 2.8644 2.8644 3.0010 3.0010 3.5234 3.5234 3.6447 3.6447 3.7662 3.7662 3.8377 3.8377 3.9943 3.9943 4.0187 4.0187 4.1398 4.1398 4.2729 4.2729 4.3126 4.3126 4.4196 4.4196 4.6480 4.6480 4.6888 4.6888 4.9527 4.9527 5.0503 5.0503 5.2551 5.2551 5.7633 5.7633 5.8481 5.8481 5.9027 5.9027 5.9667 5.9667 6.1144 6.1144 6.1547 6.1547 6.1951 6.1951 6.3066 6.3066 6.3334 6.3334 6.3805 6.3805 6.6500 6.6500 6.7148 6.7148 6.7632 6.7632 6.8000 6.8000 6.8438 6.8438 6.8586 6.8586 6.8903 6.8903 6.9387 6.9387 7.0626 7.0626 7.1676 7.1676 7.2806 7.2806 7.8095 7.8095 8.5641 8.5641 8.8673 8.8673 8.9583 8.9583 9.2631 9.2631 9.4779 9.4779 9.7446 9.7446 9.8122 9.8122 10.0986 10.0986 10.3012 10.3012 10.3852 10.3852 10.4477 10.4477 10.6389 10.6389 10.6622 10.6622 10.8108 10.8108 10.9787 10.9787 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 0.9998 0.9998 0.9965 0.9965 0.9185 0.9185 0.7914 0.7914 0.2691 0.2691 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0817 0.3246 ( 41530 PWs) bands (ev): -85.1164 -85.1164 -85.1156 -85.1156 -84.2960 -84.2960 -84.2959 -84.2959 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3375 -49.3375 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6260 -22.6260 -22.2347 -22.2347 -21.8201 -21.8201 -21.4512 -21.4512 -21.1934 -21.1934 -20.9858 -20.9858 -20.4190 -20.4190 -20.2038 -20.2038 -20.1798 -20.1798 -19.8959 -19.8959 -11.8886 -11.8886 -11.5387 -11.5387 -11.3816 -11.3816 -11.3317 -11.3317 -10.2000 -10.2000 -10.1909 -10.1909 -9.9969 -9.9969 -9.9565 -9.9565 -8.1653 -8.1653 -7.8427 -7.8427 -7.6391 -7.6391 -6.8215 -6.8215 -6.5883 -6.5883 -6.3811 -6.3811 -6.0450 -6.0450 -5.8303 -5.8303 -5.7676 -5.7676 -5.6835 -5.6835 -5.4838 -5.4838 -5.3977 -5.3977 -5.2408 -5.2408 -5.1218 -5.1218 -5.0349 -5.0349 -5.0185 -5.0185 -4.9229 -4.9229 -4.8697 -4.8697 -4.7655 -4.7655 -4.6000 -4.6000 -4.4246 -4.4246 -4.3482 -4.3482 -4.2643 -4.2643 -4.1838 -4.1838 -4.0421 -4.0421 -3.7477 -3.7477 -3.7090 -3.7090 -3.4519 -3.4519 -3.2063 -3.2063 -2.9227 -2.9227 1.4020 1.4020 1.5147 1.5147 1.5309 1.5309 2.3414 2.3414 2.7496 2.7496 2.7649 2.7649 2.9495 2.9495 2.9811 2.9811 3.5225 3.5225 3.6371 3.6371 3.7713 3.7713 3.8400 3.8400 3.9679 3.9679 4.0458 4.0458 4.0693 4.0693 4.2522 4.2522 4.3516 4.3516 4.4555 4.4555 4.6182 4.6182 4.6834 4.6834 4.9880 4.9880 5.0386 5.0386 5.2515 5.2515 5.7928 5.7928 5.8557 5.8557 5.9145 5.9145 5.9719 5.9719 6.1110 6.1110 6.1487 6.1487 6.1732 6.1732 6.2917 6.2917 6.3358 6.3358 6.3769 6.3769 6.6620 6.6620 6.7197 6.7197 6.7818 6.7818 6.8161 6.8161 6.8525 6.8525 6.8696 6.8696 6.8847 6.8847 6.9356 6.9356 7.0781 7.0781 7.1300 7.1300 7.2741 7.2741 7.9531 7.9531 8.3505 8.3505 8.7529 8.7529 9.0482 9.0482 9.3898 9.3898 9.6308 9.6308 9.7202 9.7202 9.8688 9.8688 9.9511 9.9511 10.1442 10.1442 10.2194 10.2194 10.4962 10.4962 10.5457 10.5457 10.7108 10.7108 10.8148 10.8148 10.9260 10.9260 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0817-0.2320 ( 41549 PWs) bands (ev): -85.1165 -85.1165 -85.1156 -85.1156 -84.2961 -84.2961 -84.2960 -84.2960 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3375 -49.3375 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6266 -22.6266 -22.2339 -22.2339 -21.8193 -21.8193 -21.4508 -21.4508 -21.1959 -21.1959 -20.9852 -20.9852 -20.4183 -20.4183 -20.2041 -20.2041 -20.1795 -20.1795 -19.8961 -19.8961 -11.8886 -11.8886 -11.5364 -11.5364 -11.3816 -11.3816 -11.3297 -11.3297 -10.2096 -10.2096 -10.1883 -10.1883 -9.9849 -9.9849 -9.9651 -9.9651 -8.1337 -8.1337 -7.8709 -7.8709 -7.6619 -7.6619 -6.8356 -6.8356 -6.6007 -6.6007 -6.2954 -6.2954 -6.1178 -6.1178 -5.9155 -5.9155 -5.7165 -5.7165 -5.6030 -5.6030 -5.5275 -5.5275 -5.4109 -5.4109 -5.2329 -5.2329 -5.1126 -5.1126 -5.0466 -5.0466 -4.9895 -4.9895 -4.8669 -4.8669 -4.8062 -4.8062 -4.7443 -4.7443 -4.6652 -4.6652 -4.4821 -4.4821 -4.3429 -4.3429 -4.2775 -4.2775 -4.1640 -4.1640 -4.0368 -4.0368 -3.7478 -3.7478 -3.7122 -3.7122 -3.4678 -3.4678 -3.2107 -3.2107 -2.9230 -2.9230 1.4024 1.4024 1.5152 1.5152 1.5285 1.5285 2.3438 2.3438 2.7408 2.7408 2.7752 2.7752 2.8845 2.8845 3.0163 3.0163 3.5225 3.5225 3.6400 3.6400 3.7661 3.7661 3.8492 3.8492 3.9807 3.9807 4.0573 4.0573 4.1202 4.1202 4.2544 4.2544 4.3527 4.3527 4.3736 4.3736 4.6151 4.6151 4.6672 4.6672 4.9730 4.9730 5.0688 5.0688 5.2527 5.2527 5.7975 5.7975 5.8426 5.8426 5.9094 5.9094 5.9651 5.9651 6.0832 6.0832 6.1536 6.1536 6.2186 6.2186 6.3222 6.3222 6.3405 6.3405 6.3860 6.3860 6.6476 6.6476 6.7139 6.7139 6.7691 6.7691 6.8284 6.8284 6.8443 6.8443 6.8520 6.8520 6.9239 6.9239 6.9675 6.9675 6.9815 6.9815 7.1761 7.1761 7.2701 7.2701 7.8918 7.8918 8.2997 8.2997 8.8966 8.8966 9.1398 9.1398 9.2334 9.2334 9.4744 9.4744 9.7441 9.7441 9.8579 9.8579 9.9383 9.9383 10.1471 10.1471 10.2739 10.2739 10.5729 10.5729 10.6432 10.6432 10.7201 10.7201 10.8274 10.8274 10.9889 10.9889 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 0.9996 0.9996 0.9722 0.9722 0.9153 0.9153 0.8604 0.8604 0.0303 0.0303 0.0013 0.0013 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3466 0.1968 ( 41532 PWs) bands (ev): -85.1164 -85.1164 -85.1156 -85.1156 -84.2960 -84.2960 -84.2960 -84.2960 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6259 -22.6259 -22.2348 -22.2348 -21.8205 -21.8205 -21.4498 -21.4498 -21.1947 -21.1947 -20.9856 -20.9856 -20.4190 -20.4190 -20.2044 -20.2044 -20.1793 -20.1793 -19.8959 -19.8959 -11.8905 -11.8905 -11.5397 -11.5397 -11.3833 -11.3833 -11.3298 -11.3298 -10.2004 -10.2004 -10.1836 -10.1836 -9.9962 -9.9962 -9.9554 -9.9554 -8.1586 -8.1586 -7.8485 -7.8485 -7.6398 -7.6398 -6.8313 -6.8313 -6.6032 -6.6032 -6.3449 -6.3449 -6.0744 -6.0744 -5.8820 -5.8820 -5.7376 -5.7376 -5.6836 -5.6836 -5.4837 -5.4837 -5.3910 -5.3910 -5.2317 -5.2317 -5.1210 -5.1210 -5.0502 -5.0502 -4.9968 -4.9968 -4.9314 -4.9314 -4.8199 -4.8199 -4.7655 -4.7655 -4.6194 -4.6194 -4.4705 -4.4705 -4.3373 -4.3373 -4.2548 -4.2548 -4.1861 -4.1861 -4.0455 -4.0455 -3.7320 -3.7320 -3.7080 -3.7080 -3.4541 -3.4541 -3.2062 -3.2062 -2.9215 -2.9215 1.4370 1.4370 1.5240 1.5240 1.6026 1.6026 2.3442 2.3442 2.7277 2.7277 2.7663 2.7663 2.8991 2.8991 3.0354 3.0354 3.4308 3.4308 3.5932 3.5932 3.7806 3.7806 3.8544 3.8544 3.9518 3.9518 4.0668 4.0668 4.1552 4.1552 4.2028 4.2028 4.3143 4.3143 4.3851 4.3851 4.6517 4.6517 4.6925 4.6925 4.9671 4.9671 5.0282 5.0282 5.2525 5.2525 5.8081 5.8081 5.8468 5.8468 5.8938 5.8938 5.9545 5.9545 6.1175 6.1175 6.1388 6.1388 6.1854 6.1854 6.2913 6.2913 6.3460 6.3460 6.3717 6.3717 6.6674 6.6674 6.6952 6.6952 6.7521 6.7521 6.7922 6.7922 6.8208 6.8208 6.8578 6.8578 6.8891 6.8891 6.9319 6.9319 7.1251 7.1251 7.1648 7.1648 7.2725 7.2725 8.1754 8.1754 8.4089 8.4089 8.7368 8.7368 8.9314 8.9314 9.2362 9.2362 9.4590 9.4590 9.6656 9.6656 10.0188 10.0188 10.1599 10.1599 10.1729 10.1729 10.3319 10.3319 10.4942 10.4942 10.5778 10.5778 10.8615 10.8615 10.9266 10.9266 11.0164 11.0164 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 0.9999 0.9999 0.9980 0.9980 0.9838 0.9838 0.8009 0.8009 0.2871 0.2871 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3466 0.4751 ( 41558 PWs) bands (ev): -85.1166 -85.1166 -85.1156 -85.1156 -84.2961 -84.2961 -84.2960 -84.2960 -51.0010 -51.0010 -50.9935 -50.9935 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0412 -48.0412 -22.6267 -22.6267 -22.2337 -22.2337 -21.8185 -21.8185 -21.4536 -21.4536 -21.1934 -21.1934 -20.9859 -20.9859 -20.4184 -20.4184 -20.2029 -20.2029 -20.1807 -20.1807 -19.8961 -19.8961 -11.8904 -11.8904 -11.5374 -11.5374 -11.3832 -11.3832 -11.3282 -11.3282 -10.2036 -10.2036 -10.1859 -10.1859 -9.9847 -9.9847 -9.9647 -9.9647 -8.1477 -8.1477 -7.8592 -7.8592 -7.6627 -7.6627 -6.8149 -6.8149 -6.5817 -6.5817 -6.3871 -6.3871 -6.0683 -6.0683 -5.8373 -5.8373 -5.7727 -5.7727 -5.6173 -5.6173 -5.5341 -5.5341 -5.4115 -5.4115 -5.2436 -5.2436 -5.0960 -5.0960 -5.0744 -5.0744 -5.0073 -5.0073 -4.8872 -4.8872 -4.8615 -4.8615 -4.7660 -4.7660 -4.5947 -4.5947 -4.4337 -4.4337 -4.3352 -4.3352 -4.2827 -4.2827 -4.1622 -4.1622 -4.0429 -4.0429 -3.7304 -3.7304 -3.7077 -3.7077 -3.4702 -3.4702 -3.2111 -3.2111 -2.9240 -2.9240 1.4362 1.4362 1.5246 1.5246 1.6003 1.6003 2.3426 2.3426 2.7064 2.7064 2.7468 2.7468 2.9513 2.9513 3.0122 3.0122 3.4337 3.4337 3.5883 3.5883 3.7773 3.7773 3.8455 3.8455 3.9892 3.9892 4.0277 4.0277 4.1382 4.1382 4.2281 4.2281 4.3317 4.3317 4.4322 4.4322 4.5995 4.5995 4.6597 4.6597 4.9531 4.9531 5.0489 5.0489 5.2445 5.2445 5.8050 5.8050 5.8581 5.8581 5.9068 5.9068 5.9463 5.9463 6.0674 6.0674 6.1466 6.1466 6.2203 6.2203 6.3180 6.3180 6.3372 6.3372 6.4018 6.4018 6.6623 6.6623 6.6942 6.6942 6.7602 6.7602 6.8000 6.8000 6.8227 6.8227 6.8670 6.8670 6.8951 6.8951 6.9650 6.9650 7.0207 7.0207 7.1984 7.1984 7.2700 7.2700 8.0955 8.0955 8.3340 8.3340 8.8074 8.8074 9.0983 9.0983 9.2976 9.2976 9.4541 9.4541 9.5997 9.5997 9.7396 9.7396 10.0233 10.0233 10.2476 10.2476 10.2943 10.2943 10.5643 10.5643 10.6445 10.6445 10.6740 10.6740 10.8903 10.8903 10.9301 10.9301 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 0.9998 0.9998 0.9965 0.9965 0.9814 0.9814 0.6719 0.6719 0.2051 0.2051 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3466-0.0815 ( 41520 PWs) bands (ev): -85.1165 -85.1165 -85.1155 -85.1155 -84.2960 -84.2960 -84.2959 -84.2959 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6263 -22.6263 -22.2344 -22.2344 -21.8198 -21.8198 -21.4497 -21.4497 -21.1960 -21.1960 -20.9853 -20.9853 -20.4186 -20.4186 -20.2047 -20.2047 -20.1790 -20.1790 -19.8960 -19.8960 -11.8905 -11.8905 -11.5375 -11.5375 -11.3834 -11.3834 -11.3283 -11.3283 -10.2088 -10.2088 -10.1816 -10.1816 -9.9918 -9.9918 -9.9573 -9.9573 -8.1461 -8.1461 -7.8607 -7.8607 -7.6495 -7.6495 -6.8378 -6.8378 -6.6051 -6.6051 -6.3047 -6.3047 -6.1169 -6.1169 -5.9269 -5.9269 -5.7171 -5.7171 -5.6354 -5.6354 -5.4945 -5.4945 -5.4083 -5.4083 -5.2347 -5.2347 -5.1151 -5.1151 -5.0455 -5.0455 -4.9814 -4.9814 -4.8979 -4.8979 -4.7638 -4.7638 -4.7431 -4.7431 -4.6801 -4.6801 -4.4970 -4.4970 -4.3368 -4.3368 -4.2740 -4.2740 -4.1740 -4.1740 -4.0417 -4.0417 -3.7365 -3.7365 -3.7115 -3.7115 -3.4622 -3.4622 -3.2114 -3.2114 -2.9217 -2.9217 1.4370 1.4370 1.5244 1.5244 1.6025 1.6025 2.3496 2.3496 2.7133 2.7133 2.7779 2.7779 2.8904 2.8904 3.0357 3.0357 3.4344 3.4344 3.5975 3.5975 3.7878 3.7878 3.8581 3.8581 3.9525 3.9525 4.0795 4.0795 4.1111 4.1111 4.2280 4.2280 4.3224 4.3224 4.3870 4.3870 4.6506 4.6506 4.6780 4.6780 4.9406 4.9406 5.0286 5.0286 5.2477 5.2477 5.7922 5.7922 5.8796 5.8796 5.9075 5.9075 5.9499 5.9499 6.0833 6.0833 6.1561 6.1561 6.2140 6.2140 6.2989 6.2989 6.3277 6.3277 6.3899 6.3899 6.6660 6.6660 6.6980 6.6980 6.7679 6.7679 6.7887 6.7887 6.8347 6.8347 6.8452 6.8452 6.8805 6.8805 6.9376 6.9376 7.0737 7.0737 7.1906 7.1906 7.2672 7.2672 8.0690 8.0690 8.4755 8.4755 8.7759 8.7759 9.0708 9.0708 9.2857 9.2857 9.5208 9.5208 9.5727 9.5727 9.7101 9.7101 9.9760 9.9760 10.2366 10.2366 10.3358 10.3358 10.4378 10.4378 10.6005 10.6005 10.7760 10.7760 10.8426 10.8426 11.0158 11.0158 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 0.9997 0.9997 0.9985 0.9985 0.9564 0.9564 0.9101 0.9101 0.4317 0.4317 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1832-0.1043 ( 41500 PWs) bands (ev): -85.1164 -85.1164 -85.1155 -85.1155 -84.2959 -84.2959 -84.2959 -84.2959 -51.0009 -51.0009 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3312 -49.3312 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6267 -22.6267 -22.2337 -22.2337 -21.8189 -21.8189 -21.4520 -21.4520 -21.1948 -21.1948 -20.9855 -20.9855 -20.4184 -20.4184 -20.2035 -20.2035 -20.1802 -20.1802 -19.8961 -19.8961 -11.8906 -11.8906 -11.5351 -11.5351 -11.3833 -11.3833 -11.3307 -11.3307 -10.2002 -10.2002 -10.1896 -10.1896 -9.9841 -9.9841 -9.9644 -9.9644 -8.1402 -8.1402 -7.8651 -7.8651 -7.6627 -7.6627 -6.8273 -6.8273 -6.6006 -6.6006 -6.3347 -6.3347 -6.0985 -6.0985 -5.8823 -5.8823 -5.7324 -5.7324 -5.6127 -5.6127 -5.5302 -5.5302 -5.4232 -5.4232 -5.2313 -5.2313 -5.1040 -5.1040 -5.0600 -5.0600 -4.9933 -4.9933 -4.8854 -4.8854 -4.8402 -4.8402 -4.7548 -4.7548 -4.6213 -4.6213 -4.4594 -4.4594 -4.3359 -4.3359 -4.2800 -4.2800 -4.1673 -4.1673 -4.0372 -4.0372 -3.7289 -3.7289 -3.7138 -3.7138 -3.4681 -3.4681 -3.2128 -3.2128 -2.9239 -2.9239 1.4395 1.4395 1.5241 1.5241 1.6044 1.6044 2.3426 2.3426 2.7288 2.7288 2.7740 2.7740 2.8822 2.8822 3.0140 3.0140 3.4219 3.4219 3.5900 3.5900 3.7787 3.7787 3.8037 3.8037 3.9762 3.9762 4.0777 4.0777 4.1566 4.1566 4.2541 4.2541 4.2812 4.2812 4.4347 4.4347 4.6048 4.6048 4.6932 4.6932 4.9976 4.9976 5.0478 5.0478 5.2332 5.2332 5.8060 5.8060 5.8204 5.8204 5.9115 5.9115 5.9437 5.9437 6.0971 6.0971 6.1373 6.1373 6.2297 6.2297 6.3212 6.3212 6.3326 6.3326 6.3907 6.3907 6.6504 6.6504 6.6867 6.6867 6.7515 6.7515 6.7931 6.7931 6.8174 6.8174 6.8525 6.8525 6.9288 6.9288 6.9623 6.9623 7.0245 7.0245 7.1934 7.1934 7.3028 7.3028 7.9023 7.9023 8.4278 8.4278 8.8758 8.8758 9.0988 9.0988 9.2924 9.2924 9.5105 9.5105 9.6366 9.6366 9.6481 9.6481 10.1845 10.1845 10.3067 10.3067 10.4836 10.4836 10.5916 10.5916 10.6821 10.6821 10.7803 10.7803 10.8109 10.8109 10.8782 10.8782 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 0.9999 0.9999 0.9979 0.9979 0.9874 0.9874 0.8554 0.8554 0.0213 0.0213 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1832 0.1740 ( 41494 PWs) bands (ev): -85.1164 -85.1164 -85.1154 -85.1154 -84.2960 -84.2960 -84.2958 -84.2958 -51.0009 -51.0009 -50.9934 -50.9934 -50.0736 -50.0736 -50.0731 -50.0731 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6265 -22.6265 -22.2341 -22.2341 -21.8191 -21.8191 -21.4523 -21.4523 -21.1937 -21.1937 -20.9859 -20.9859 -20.4187 -20.4187 -20.2035 -20.2035 -20.1802 -20.1802 -19.8960 -19.8960 -11.8906 -11.8906 -11.5352 -11.5352 -11.3834 -11.3834 -11.3312 -11.3312 -10.1999 -10.1999 -10.1895 -10.1895 -9.9918 -9.9918 -9.9574 -9.9574 -8.1593 -8.1593 -7.8490 -7.8490 -7.6499 -7.6499 -6.8196 -6.8196 -6.5891 -6.5891 -6.3846 -6.3846 -6.0666 -6.0666 -5.8404 -5.8404 -5.7678 -5.7678 -5.6372 -5.6372 -5.5024 -5.5024 -5.4236 -5.4236 -5.2406 -5.2406 -5.1075 -5.1075 -5.0513 -5.0513 -4.9970 -4.9970 -4.9036 -4.9036 -4.8700 -4.8700 -4.7544 -4.7544 -4.6184 -4.6184 -4.4108 -4.4108 -4.3391 -4.3391 -4.2828 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3.5988 3.5988 3.8008 3.8008 3.8088 3.8088 3.9584 3.9584 4.0525 4.0525 4.0990 4.0990 4.2175 4.2175 4.3428 4.3428 4.4189 4.4189 4.6419 4.6419 4.7020 4.7020 5.0127 5.0127 5.0251 5.0251 5.2268 5.2268 5.8054 5.8054 5.8561 5.8561 5.9259 5.9259 5.9540 5.9540 6.1062 6.1062 6.1413 6.1413 6.2087 6.2087 6.2783 6.2783 6.3469 6.3469 6.3668 6.3668 6.6598 6.6598 6.7016 6.7016 6.7712 6.7712 6.7920 6.7920 6.8354 6.8354 6.8561 6.8561 6.8824 6.8824 6.9533 6.9533 7.0888 7.0888 7.1490 7.1490 7.3027 7.3027 8.0481 8.0481 8.3394 8.3394 8.8313 8.8313 9.1134 9.1134 9.3495 9.3495 9.4468 9.4468 9.7306 9.7306 9.8628 9.8628 9.9214 9.9214 10.1602 10.1602 10.1788 10.1788 10.5386 10.5386 10.6850 10.6850 10.7038 10.7038 10.8574 10.8574 11.0403 11.0403 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 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6.0937 6.0937 6.1649 6.1649 6.1689 6.1689 6.2880 6.2880 6.3425 6.3425 6.3817 6.3817 6.6522 6.6522 6.6875 6.6875 6.7669 6.7669 6.8116 6.8116 6.8129 6.8129 6.8583 6.8583 6.8744 6.8744 6.9834 6.9834 7.0573 7.0573 7.2076 7.2076 7.2488 7.2488 8.2765 8.2765 8.3090 8.3090 8.6392 8.6392 9.0994 9.0994 9.1155 9.1155 9.5581 9.5581 9.8829 9.8829 9.9396 9.9396 10.0240 10.0240 10.2748 10.2748 10.3293 10.3293 10.4935 10.4935 10.6449 10.6449 10.7152 10.7152 10.8884 10.8884 10.9007 10.9007 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 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0.0580 ( 41564 PWs) bands (ev): -85.1166 -85.1166 -85.1156 -85.1156 -84.2961 -84.2961 -84.2960 -84.2960 -51.0010 -51.0010 -50.9935 -50.9935 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0412 -48.0412 -22.6227 -22.6227 -22.2386 -22.2386 -21.8226 -21.8226 -21.4464 -21.4464 -21.1961 -21.1961 -20.9852 -20.9852 -20.4185 -20.4185 -20.2044 -20.2044 -20.1794 -20.1794 -19.8962 -19.8962 -11.8923 -11.8923 -11.5372 -11.5372 -11.3811 -11.3811 -11.3301 -11.3301 -10.1999 -10.1999 -10.1890 -10.1890 -9.9902 -9.9902 -9.9602 -9.9602 -8.1457 -8.1457 -7.8664 -7.8664 -7.6270 -7.6270 -6.8526 -6.8526 -6.6353 -6.6353 -6.2868 -6.2868 -6.1157 -6.1157 -5.9049 -5.9049 -5.7061 -5.7061 -5.6186 -5.6186 -5.5195 -5.5195 -5.4396 -5.4396 -5.2292 -5.2292 -5.1142 -5.1142 -5.0438 -5.0438 -4.9920 -4.9920 -4.8698 -4.8698 -4.8027 -4.8027 -4.7226 -4.7226 -4.6755 -4.6755 -4.4984 -4.4984 -4.3274 -4.3274 -4.2757 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9898 0.9898 0.9496 0.9496 0.0787 0.0787 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1016 0.3363 ( 41544 PWs) bands (ev): -85.1165 -85.1165 -85.1155 -85.1155 -84.2960 -84.2960 -84.2960 -84.2960 -51.0010 -51.0010 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 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3.5748 3.5748 3.7750 3.7750 3.8223 3.8223 3.9776 3.9776 4.0563 4.0563 4.0888 4.0888 4.2890 4.2890 4.3002 4.3002 4.4406 4.4406 4.5860 4.5860 4.6751 4.6751 4.9968 4.9968 5.0331 5.0331 5.2400 5.2400 5.8252 5.8252 5.8420 5.8420 5.9324 5.9324 5.9682 5.9682 6.0736 6.0736 6.1426 6.1426 6.2314 6.2314 6.3113 6.3113 6.3382 6.3382 6.4046 6.4046 6.6644 6.6644 6.6969 6.6969 6.7611 6.7611 6.7791 6.7791 6.8133 6.8133 6.8482 6.8482 6.9029 6.9029 6.9718 6.9718 7.0841 7.0841 7.1667 7.1667 7.2805 7.2805 8.2027 8.2027 8.4364 8.4364 8.6131 8.6131 9.2466 9.2466 9.3415 9.3415 9.4228 9.4228 9.6713 9.6713 9.8108 9.8108 9.9723 9.9723 10.0917 10.0917 10.3470 10.3470 10.5585 10.5585 10.5909 10.5909 10.6963 10.6963 10.7453 10.7453 10.9762 10.9762 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.9907 0.9907 0.8901 0.8901 0.1277 0.1277 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 0.0000 0.0000 k =-0.5000 0.1016-0.2203 ( 41502 PWs) bands (ev): -85.1164 -85.1164 -85.1154 -85.1154 -84.2960 -84.2960 -84.2958 -84.2958 -51.0009 -51.0009 -50.9934 -50.9934 -50.0736 -50.0736 -50.0732 -50.0732 -49.3374 -49.3374 -49.3313 -49.3313 -48.6154 -48.6154 -48.6153 -48.6153 -48.4516 -48.4516 -48.4509 -48.4509 -48.0418 -48.0418 -48.0411 -48.0411 -22.6222 -22.6222 -22.2392 -22.2392 -21.8231 -21.8231 -21.4468 -21.4468 -21.1940 -21.1940 -20.9858 -20.9858 -20.4190 -20.4190 -20.2042 -20.2042 -20.1795 -20.1795 -19.8960 -19.8960 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6.0929 6.0929 6.1416 6.1416 6.2045 6.2045 6.2726 6.2726 6.3507 6.3507 6.3732 6.3732 6.6647 6.6647 6.7006 6.7006 6.7687 6.7687 6.7910 6.7910 6.8060 6.8060 6.8591 6.8591 6.8684 6.8684 6.9966 6.9966 7.0561 7.0561 7.2032 7.2032 7.2749 7.2749 8.1760 8.1760 8.5764 8.5764 8.6180 8.6180 9.0725 9.0725 9.3075 9.3075 9.6291 9.6291 9.7072 9.7072 9.8899 9.8899 9.9280 9.9280 10.1025 10.1025 10.3216 10.3216 10.4051 10.4051 10.5513 10.5513 10.6669 10.6669 10.7422 10.7422 10.8471 10.8471 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 0.9996 0.9996 0.9982 0.9982 0.9945 0.9945 0.7847 0.7847 0.6482 0.6482 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.8767 ev ! total energy = -1973.86941899 Ry Harris-Foulkes estimate = -1973.86941899 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1511.83997872 Ry hartree contribution = 834.43344486 Ry xc contribution = -370.04150860 Ry ewald contribution = -926.41887788 Ry smearing contrib. (-TS) = -0.00249864 Ry convergence has been achieved in 39 iterations Writing output data file Rb5xCoO2x2.save init_run : 37.19s CPU 28.21s WALL ( 1 calls) electrons : 3678.40s CPU 2728.19s WALL ( 1 calls) Called by init_run: wfcinit : 34.44s CPU 26.13s WALL ( 1 calls) potinit : 0.50s CPU 0.47s WALL ( 1 calls) Called by electrons: c_bands : 2713.56s CPU 2225.09s WALL ( 39 calls) sum_band : 926.90s CPU 479.77s WALL ( 39 calls) v_of_rho : 1.43s CPU 0.73s WALL ( 40 calls) v_h : 0.10s CPU 0.06s WALL ( 40 calls) v_xc : 1.33s CPU 0.67s WALL ( 40 calls) newd : 32.60s CPU 19.96s WALL ( 40 calls) mix_rho : 2.35s CPU 1.21s WALL ( 39 calls) Called by c_bands: init_us_2 : 22.34s CPU 11.75s WALL ( 1501 calls) cegterg : 2437.99s CPU 2081.61s WALL ( 741 calls) Called by sum_band: sum_band:bec : 36.84s CPU 18.78s WALL ( 741 calls) addusdens : 17.33s CPU 11.89s WALL ( 39 calls) Called by *egterg: h_psi : 1551.53s CPU 1222.97s WALL ( 2373 calls) s_psi : 188.53s CPU 187.17s WALL ( 2373 calls) g_psi : 4.86s CPU 5.32s WALL ( 1613 calls) cdiaghg : 216.72s CPU 220.88s WALL ( 2354 calls) cegterg:over : 146.45s CPU 146.08s WALL ( 1613 calls) cegterg:upda : 119.58s CPU 123.35s WALL ( 1613 calls) cegterg:last : 71.16s CPU 70.88s WALL ( 760 calls) cdiaghg:chol : 13.96s CPU 14.95s WALL ( 2354 calls) cdiaghg:inve : 10.64s CPU 11.24s WALL ( 2354 calls) cdiaghg:para : 21.68s CPU 22.37s WALL ( 4708 calls) Called by h_psi: h_psi:vloc : 1161.68s CPU 836.11s WALL ( 2373 calls) h_psi:vnl : 376.62s CPU 375.72s WALL ( 2373 calls) add_vuspsi : 190.15s CPU 190.26s WALL ( 2373 calls) General routines calbec : 432.12s CPU 310.55s WALL ( 3114 calls) fft : 3.80s CPU 1.98s WALL ( 1224 calls) ffts : 0.84s CPU 0.41s WALL ( 316 calls) fftw : 1657.70s CPU 1067.61s WALL ( 1996828 calls) interpolate : 1.61s CPU 0.84s WALL ( 316 calls) Parallel routines fft_scatter : 441.43s CPU 356.38s WALL ( 1998368 calls) PWSCF : 1h 2m CPU 0h46m WALL This run was terminated on: 20:11:40 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=