Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:42:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 205 125 35 7264 3459 508 Max 206 126 36 7266 3482 510 Sum 7397 4507 1265 261543 124985 18319 bravais-lattice index = 14 lattice parameter (alat) = 15.8227 a.u. unit-cell volume = 2040.9806 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.822684 celldm(2)= 1.000000 celldm(3)= 0.556192 celldm(4)= 0.155990 celldm(5)= 0.155990 celldm(6)= -0.281949 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.281949 0.959430 0.000000 ) a(3) = ( 0.086760 0.115926 0.537014 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.293871 -0.224999 ) b(2) = ( 0.000000 1.042286 -0.224999 ) b(3) = ( 0.000000 0.000000 1.862150 ) 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 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= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3724300), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7448600), wk = 0.0444444 k( 4) = ( 0.0000000 0.3474287 -0.0749997), wk = 0.0444444 k( 5) = ( 0.0000000 0.3474287 0.2974303), wk = 0.0444444 k( 6) = ( 0.0000000 0.3474287 0.6698603), wk = 0.0444444 k( 7) = ( 0.0000000 0.3474287 -0.8198597), wk = 0.0444444 k( 8) = ( 0.0000000 0.3474287 -0.4474297), wk = 0.0444444 k( 9) = ( 0.3333333 0.0979570 -0.0749997), wk = 0.0444444 k( 10) = ( 0.3333333 0.0979570 0.2974303), wk = 0.0444444 k( 11) = ( 0.3333333 0.0979570 0.6698603), wk = 0.0444444 k( 12) = ( 0.3333333 0.0979570 -0.8198597), wk = 0.0444444 k( 13) = ( 0.3333333 0.0979570 -0.4474297), wk = 0.0444444 k( 14) = ( 0.3333333 0.4453857 -0.1499995), wk = 0.0444444 k( 15) = ( 0.3333333 0.4453857 0.2224305), wk = 0.0444444 k( 16) = ( 0.3333333 0.4453857 0.5948605), wk = 0.0444444 k( 17) = ( 0.3333333 0.4453857 -0.8948595), wk = 0.0444444 k( 18) = ( 0.3333333 0.4453857 -0.5224295), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2494717 0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2494717 0.3724300), wk = 0.0444444 k( 21) = ( 0.3333333 -0.2494717 0.7448600), wk = 0.0444444 k( 22) = ( 0.3333333 -0.2494717 -0.7448600), wk = 0.0444444 k( 23) = ( 0.3333333 -0.2494717 -0.3724300), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.0000000 -0.4000000), wk = 0.0444444 k( 13) = ( 0.3333333 0.0000000 -0.2000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 17) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0444444 k( 21) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.3333333 -0.4000000), wk = 0.0444444 k( 23) = ( 0.3333333 -0.3333333 -0.2000000), wk = 0.0444444 Dense grid: 261543 G-vectors FFT dimensions: ( 100, 100, 60) Smooth grid: 124985 G-vectors FFT dimensions: ( 80, 80, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.21 Mb ( 884, 164) NL pseudopotentials 2.25 Mb ( 442, 334) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.06 Mb ( 7266) G-vector shells 0.05 Mb ( 7039) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.85 Mb ( 884, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.67 Mb ( 334, 2, 164) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 135.99690, renormalised to 136.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 13.4 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 45.7 secs total energy = -921.90796923 Ry Harris-Foulkes estimate = -925.32808012 Ry estimated scf accuracy < 4.58565345 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 5.6 total cpu time spent up to now is 91.7 secs total energy = -920.37205458 Ry Harris-Foulkes estimate = -934.35749108 Ry estimated scf accuracy < 58.96705265 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 6.0 total cpu time spent up to now is 135.9 secs total energy = -923.33204355 Ry Harris-Foulkes estimate = -927.20011610 Ry estimated scf accuracy < 25.32764883 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 1.1 total cpu time spent up to now is 157.8 secs total energy = -923.61605425 Ry Harris-Foulkes estimate = -926.11995013 Ry estimated scf accuracy < 17.22949488 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 179.8 secs total energy = -924.19652233 Ry Harris-Foulkes estimate = -924.80822043 Ry estimated scf accuracy < 9.92769404 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 201.8 secs total energy = -924.50183311 Ry Harris-Foulkes estimate = -924.74787984 Ry estimated scf accuracy < 3.82673108 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.2 total cpu time spent up to now is 223.8 secs total energy = -924.54051996 Ry Harris-Foulkes estimate = -924.75235609 Ry estimated scf accuracy < 4.10449006 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.0 total cpu time spent up to now is 245.8 secs total energy = -924.57147728 Ry Harris-Foulkes estimate = -924.77660796 Ry estimated scf accuracy < 6.07093966 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 1.0 total cpu time spent up to now is 267.9 secs total energy = -924.62712623 Ry Harris-Foulkes estimate = -924.72821482 Ry estimated scf accuracy < 2.58217682 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 1.0 total cpu time spent up to now is 289.8 secs total energy = -924.70756320 Ry Harris-Foulkes estimate = -924.72754589 Ry estimated scf accuracy < 1.31602599 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 311.9 secs total energy = -924.70079970 Ry Harris-Foulkes estimate = -924.72771464 Ry estimated scf accuracy < 0.82326102 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 333.9 secs total energy = -924.70431344 Ry Harris-Foulkes estimate = -924.72825713 Ry estimated scf accuracy < 0.31388588 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 356.7 secs total energy = -924.72310669 Ry Harris-Foulkes estimate = -924.72897258 Ry estimated scf accuracy < 0.10566465 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 4.5 total cpu time spent up to now is 382.9 secs total energy = -924.72182775 Ry Harris-Foulkes estimate = -924.72823230 Ry estimated scf accuracy < 0.05637266 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 5.7 total cpu time spent up to now is 410.8 secs total energy = -924.71964670 Ry Harris-Foulkes estimate = -924.73319323 Ry estimated scf accuracy < 0.15721881 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 2.9 total cpu time spent up to now is 436.3 secs total energy = -924.72582598 Ry Harris-Foulkes estimate = -924.72796018 Ry estimated scf accuracy < 0.04075186 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 1.8 total cpu time spent up to now is 459.0 secs total energy = -924.72688402 Ry Harris-Foulkes estimate = -924.72826356 Ry estimated scf accuracy < 0.03069200 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 482.2 secs total energy = -924.72738596 Ry Harris-Foulkes estimate = -924.72808083 Ry estimated scf accuracy < 0.02243304 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 2.2 total cpu time spent up to now is 505.3 secs total energy = -924.72786765 Ry Harris-Foulkes estimate = -924.72789679 Ry estimated scf accuracy < 0.00079069 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-07, avg # of iterations = 7.8 total cpu time spent up to now is 551.5 secs total energy = -924.72812646 Ry Harris-Foulkes estimate = -924.72814064 Ry estimated scf accuracy < 0.00020695 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 573.3 secs total energy = -924.72812684 Ry Harris-Foulkes estimate = -924.72813329 Ry estimated scf accuracy < 0.00004942 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.2 total cpu time spent up to now is 595.3 secs total energy = -924.72812608 Ry Harris-Foulkes estimate = -924.72813463 Ry estimated scf accuracy < 0.00016342 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 617.3 secs total energy = -924.72812577 Ry Harris-Foulkes estimate = -924.72813554 Ry estimated scf accuracy < 0.00031764 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 640.5 secs total energy = -924.72812990 Ry Harris-Foulkes estimate = -924.72813566 Ry estimated scf accuracy < 0.00007379 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 662.6 secs total energy = -924.72813141 Ry Harris-Foulkes estimate = -924.72813393 Ry estimated scf accuracy < 0.00002484 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 684.7 secs total energy = -924.72813183 Ry Harris-Foulkes estimate = -924.72813398 Ry estimated scf accuracy < 0.00003167 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 706.4 secs total energy = -924.72813133 Ry Harris-Foulkes estimate = -924.72813485 Ry estimated scf accuracy < 0.00010428 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 728.6 secs total energy = -924.72813272 Ry Harris-Foulkes estimate = -924.72813337 Ry estimated scf accuracy < 0.00001767 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 751.2 secs total energy = -924.72813287 Ry Harris-Foulkes estimate = -924.72813316 Ry estimated scf accuracy < 0.00000328 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 773.2 secs total energy = -924.72813287 Ry Harris-Foulkes estimate = -924.72813305 Ry estimated scf accuracy < 0.00000175 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 798.5 secs total energy = -924.72813281 Ry Harris-Foulkes estimate = -924.72813316 Ry estimated scf accuracy < 0.00000477 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 820.6 secs total energy = -924.72813294 Ry Harris-Foulkes estimate = -924.72813313 Ry estimated scf accuracy < 0.00000383 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 842.4 secs total energy = -924.72813302 Ry Harris-Foulkes estimate = -924.72813303 Ry estimated scf accuracy < 0.00000003 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 4.0 total cpu time spent up to now is 881.0 secs total energy = -924.72813304 Ry Harris-Foulkes estimate = -924.72813304 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 903.1 secs total energy = -924.72813303 Ry Harris-Foulkes estimate = -924.72813305 Ry estimated scf accuracy < 0.00000055 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 925.2 secs total energy = -924.72813304 Ry Harris-Foulkes estimate = -924.72813305 Ry estimated scf accuracy < 0.00000016 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 947.2 secs total energy = -924.72813304 Ry Harris-Foulkes estimate = -924.72813304 Ry estimated scf accuracy < 0.00000005 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 969.3 secs total energy = -924.72813304 Ry Harris-Foulkes estimate = -924.72813304 Ry estimated scf accuracy < 0.00000004 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.0 total cpu time spent up to now is 991.3 secs total energy = -924.72813304 Ry Harris-Foulkes estimate = -924.72813304 Ry estimated scf accuracy < 0.00000001 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1013.3 secs total energy = -924.72813304 Ry Harris-Foulkes estimate = -924.72813304 Ry estimated scf accuracy < 0.00000002 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1036.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15609 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0641 -39.0641 -39.0567 -39.0567 -38.7878 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-0.0710 -0.0710 -0.0397 -0.0397 0.0371 0.0371 0.0898 0.0898 0.2004 0.2004 0.2426 0.2426 0.2528 0.2528 0.2588 0.2588 0.2999 0.2999 0.3017 0.3017 0.3411 0.3411 7.3036 7.3036 9.4771 9.4771 9.5979 9.5979 9.9045 9.9045 10.3641 10.3641 10.4046 10.4046 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 0.9999 0.9999 0.9992 0.9992 0.8122 0.8122 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3724 ( 15612 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2392 -20.2392 -20.0292 -20.0292 -17.8039 -17.8039 -17.6623 -17.6623 -17.6153 -17.6153 -17.5541 -17.5541 -17.4491 -17.4491 -17.3831 -17.3831 -15.6156 -15.6156 -15.4928 -15.4928 -15.3386 -15.3386 -15.3288 -15.3288 -15.2980 -15.2980 -15.2121 -15.2121 -15.1715 -15.1715 -15.1438 -15.1438 -7.3603 -7.3603 -6.8909 -6.8909 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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 0.9999 0.9999 0.9996 0.9996 0.9832 0.9832 0.6970 0.6970 0.5112 0.5112 0.0031 0.0031 0.0001 0.0001 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 k = 0.0000 0.0000 0.7449 ( 15604 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0568 -39.0568 -38.7878 -38.7878 -38.7730 -38.7730 -38.7650 -38.7650 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.1642 -20.1642 -19.9900 -19.9900 -17.9490 -17.9490 -17.6955 -17.6955 -17.5955 -17.5955 -17.5582 -17.5582 -17.4499 -17.4499 -17.3844 -17.3844 -15.5517 -15.5517 -15.4426 -15.4426 -15.4021 -15.4021 -15.3060 -15.3060 -15.3014 -15.3014 -15.2590 -15.2590 -15.1967 -15.1967 -15.1776 -15.1776 -7.0786 -7.0786 -6.8367 -6.8367 -5.2847 -5.2847 -4.9569 -4.9569 -4.7591 -4.7591 -4.6327 -4.6327 -4.6071 -4.6071 -4.3284 -4.3284 -3.0316 -3.0316 -2.8522 -2.8522 -2.7870 -2.7870 -2.6298 -2.6298 -2.4153 -2.4153 -2.2936 -2.2936 -2.1299 -2.1299 -2.0938 -2.0938 -2.0488 -2.0488 -1.5441 -1.5441 -1.3445 -1.3445 -1.2328 -1.2328 -1.2216 -1.2216 -1.1357 -1.1357 -0.9474 -0.9474 -0.9045 -0.9045 -0.8041 -0.8041 -0.7543 -0.7543 -0.5934 -0.5934 -0.5236 -0.5236 -0.4927 -0.4927 -0.4368 -0.4368 -0.3920 -0.3920 -0.3533 -0.3533 -0.2389 -0.2389 -0.2322 -0.2322 -0.1117 -0.1117 -0.0991 -0.0991 -0.0313 -0.0313 0.0116 0.0116 0.0200 0.0200 0.0276 0.0276 0.0538 0.0538 0.1025 0.1025 0.1265 0.1265 0.1805 0.1805 0.2047 0.2047 0.2425 0.2425 0.2528 0.2528 0.3612 0.3612 8.8553 8.8553 9.4841 9.4841 9.6579 9.6579 9.9308 9.9308 9.9501 9.9501 10.4063 10.4063 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 0.9985 0.9985 0.9656 0.9656 0.9384 0.9384 0.8968 0.8968 0.5587 0.5587 0.0341 0.0341 0.0060 0.0060 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 k = 0.0000 0.3474-0.0750 ( 15639 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2769 -20.2769 -20.0590 -20.0590 -17.6867 -17.6867 -17.6655 -17.6655 -17.6271 -17.6271 -17.5530 -17.5530 -17.4383 -17.4383 -17.3995 -17.3995 -15.6233 -15.6233 -15.5330 -15.5330 -15.3491 -15.3491 -15.3034 -15.3034 -15.2884 -15.2884 -15.1918 -15.1918 -15.1571 -15.1571 -15.1313 -15.1313 -7.5002 -7.5002 -6.9450 -6.9450 -5.0528 -5.0528 -4.7627 -4.7627 -4.6999 -4.6999 -4.5373 -4.5373 -4.4424 -4.4424 -4.3401 -4.3401 -3.2047 -3.2047 -3.0321 -3.0321 -2.9134 -2.9134 -2.4337 -2.4337 -2.3498 -2.3498 -2.1454 -2.1454 -2.0443 -2.0443 -1.9217 -1.9217 -1.8920 -1.8920 -1.6001 -1.6001 -1.3643 -1.3643 -1.1295 -1.1295 -1.1188 -1.1188 -1.0767 -1.0767 -0.9948 -0.9948 -0.9096 -0.9096 -0.8779 -0.8779 -0.7844 -0.7844 -0.7323 -0.7323 -0.7115 -0.7115 -0.5970 -0.5970 -0.5066 -0.5066 -0.4575 -0.4575 -0.4025 -0.4025 -0.3397 -0.3397 -0.3066 -0.3066 -0.2275 -0.2275 -0.1546 -0.1546 -0.1028 -0.1028 -0.0294 -0.0294 -0.0171 -0.0171 -0.0032 -0.0032 0.0912 0.0912 0.1425 0.1425 0.1626 0.1626 0.1832 0.1832 0.2512 0.2512 0.2624 0.2624 0.3062 0.3062 0.3628 0.3628 7.6401 7.6401 8.8840 8.8840 9.8590 9.8590 9.9210 9.9210 10.1300 10.1300 10.2078 10.2078 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 0.9983 0.9983 0.9957 0.9957 0.9882 0.9882 0.0750 0.0750 0.0019 0.0019 0.0004 0.0004 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 k = 0.0000 0.3474 0.2974 ( 15633 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2388 -20.2388 -20.0296 -20.0296 -17.8067 -17.8067 -17.6540 -17.6540 -17.6165 -17.6165 -17.5536 -17.5536 -17.4574 -17.4574 -17.3810 -17.3810 -15.6031 -15.6031 -15.5026 -15.5026 -15.3500 -15.3500 -15.3271 -15.3271 -15.2856 -15.2856 -15.2101 -15.2101 -15.1854 -15.1854 -15.1361 -15.1361 -7.3620 -7.3620 -6.8885 -6.8885 -5.1446 -5.1446 -4.7921 -4.7921 -4.7349 -4.7349 -4.6752 -4.6752 -4.5038 -4.5038 -4.2549 -4.2549 -3.1191 -3.1191 -2.9611 -2.9611 -2.9339 -2.9339 -2.5245 -2.5245 -2.3952 -2.3952 -2.0943 -2.0943 -2.0380 -2.0380 -2.0067 -2.0067 -1.9053 -1.9053 -1.6592 -1.6592 -1.3430 -1.3430 -1.2011 -1.2011 -1.1693 -1.1693 -1.0268 -1.0268 -0.9909 -0.9909 -0.9097 -0.9097 -0.8504 -0.8504 -0.8181 -0.8181 -0.7811 -0.7811 -0.6113 -0.6113 -0.5347 -0.5347 -0.4908 -0.4908 -0.4271 -0.4271 -0.3427 -0.3427 -0.3280 -0.3280 -0.2476 -0.2476 -0.1907 -0.1907 -0.1494 -0.1494 -0.1100 -0.1100 -0.0035 -0.0035 0.0244 0.0244 0.0362 0.0362 0.0966 0.0966 0.1070 0.1070 0.1463 0.1463 0.1737 0.1737 0.2370 0.2370 0.2573 0.2573 0.2964 0.2964 0.3664 0.3664 7.9209 7.9209 9.2669 9.2669 9.8470 9.8470 9.9437 9.9437 10.1116 10.1116 10.2630 10.2630 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 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9.7927 9.8738 9.8738 9.9673 9.9673 10.4079 10.4079 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 0.9999 0.9999 0.9677 0.9677 0.9362 0.9362 0.3544 0.3544 0.1438 0.1438 0.0059 0.0059 0.0004 0.0004 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 k = 0.0000 0.3474-0.8199 ( 15600 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0568 -39.0568 -38.7878 -38.7878 -38.7730 -38.7730 -38.7650 -38.7650 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.1647 -20.1647 -19.9894 -19.9894 -17.9493 -17.9493 -17.6952 -17.6952 -17.5962 -17.5962 -17.5580 -17.5580 -17.4456 -17.4456 -17.3891 -17.3891 -15.5445 -15.5445 -15.4492 -15.4492 -15.3982 -15.3982 -15.3272 -15.3272 -15.2883 -15.2883 -15.2564 -15.2564 -15.2029 -15.2029 -15.1690 -15.1690 -7.0836 -7.0836 -6.8320 -6.8320 -5.2965 -5.2965 -4.9586 -4.9586 -4.7488 -4.7488 -4.6384 -4.6384 -4.6059 -4.6059 -4.3379 -4.3379 -3.0399 -3.0399 -2.8539 -2.8539 -2.7717 -2.7717 -2.6187 -2.6187 -2.4269 -2.4269 -2.2691 -2.2691 -2.1249 -2.1249 -2.0379 -2.0379 -2.0235 -2.0235 -1.5741 -1.5741 -1.3614 -1.3614 -1.2496 -1.2496 -1.1744 -1.1744 -1.0989 -1.0989 -1.0166 -1.0166 -0.9302 -0.9302 -0.8454 -0.8454 -0.6904 -0.6904 -0.6048 -0.6048 -0.5578 -0.5578 -0.5249 -0.5249 -0.4949 -0.4949 -0.3848 -0.3848 -0.3611 -0.3611 -0.2659 -0.2659 -0.1876 -0.1876 -0.1438 -0.1438 -0.0833 -0.0833 -0.0474 -0.0474 0.0003 0.0003 0.0236 0.0236 0.0481 0.0481 0.0760 0.0760 0.1107 0.1107 0.1458 0.1458 0.1776 0.1776 0.2153 0.2153 0.2567 0.2567 0.2785 0.2785 0.3525 0.3525 8.9970 8.9970 9.4289 9.4289 9.7527 9.7527 9.8943 9.8943 9.9702 9.9702 10.3080 10.3080 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 0.9995 0.9995 0.9848 0.9848 0.9210 0.9210 0.6592 0.6592 0.1988 0.1988 0.0190 0.0190 0.0015 0.0015 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 k = 0.0000 0.3474-0.4474 ( 15611 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0641 -39.0641 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 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0.1466 0.1466 0.1731 0.1731 0.2206 0.2206 0.2864 0.2864 0.3106 0.3106 0.3596 0.3596 8.1554 8.1554 8.9212 8.9212 9.7976 9.7976 10.0540 10.0540 10.1350 10.1350 10.1936 10.1936 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 0.9997 0.9997 0.9706 0.9706 0.8406 0.8406 0.4092 0.4092 0.0551 0.0551 0.0014 0.0014 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0980-0.0750 ( 15639 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2769 -20.2769 -20.0590 -20.0590 -17.6867 -17.6867 -17.6655 -17.6655 -17.6271 -17.6271 -17.5530 -17.5530 -17.4383 -17.4383 -17.3995 -17.3995 -15.6233 -15.6233 -15.5330 -15.5330 -15.3491 -15.3491 -15.3034 -15.3034 -15.2884 -15.2884 -15.1918 -15.1918 -15.1571 -15.1571 -15.1313 -15.1313 -7.5002 -7.5002 -6.9450 -6.9450 -5.0528 -5.0528 -4.7627 -4.7627 -4.6999 -4.6999 -4.5373 -4.5373 -4.4424 -4.4424 -4.3401 -4.3401 -3.2047 -3.2047 -3.0321 -3.0321 -2.9134 -2.9134 -2.4337 -2.4337 -2.3498 -2.3498 -2.1454 -2.1454 -2.0443 -2.0443 -1.9217 -1.9217 -1.8920 -1.8920 -1.6001 -1.6001 -1.3643 -1.3643 -1.1295 -1.1295 -1.1188 -1.1188 -1.0767 -1.0767 -0.9948 -0.9948 -0.9096 -0.9096 -0.8779 -0.8779 -0.7844 -0.7844 -0.7323 -0.7323 -0.7115 -0.7115 -0.5970 -0.5970 -0.5066 -0.5066 -0.4575 -0.4575 -0.4025 -0.4025 -0.3397 -0.3397 -0.3066 -0.3066 -0.2275 -0.2275 -0.1546 -0.1546 -0.1028 -0.1028 -0.0294 -0.0294 -0.0171 -0.0171 -0.0032 -0.0032 0.0912 0.0912 0.1425 0.1425 0.1626 0.1626 0.1832 0.1832 0.2512 0.2512 0.2624 0.2624 0.3062 0.3062 0.3628 0.3628 7.6401 7.6401 8.8840 8.8840 9.8590 9.8590 9.9210 9.9210 10.1300 10.1300 10.2078 10.2078 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 0.9983 0.9983 0.9957 0.9957 0.9882 0.9882 0.0750 0.0750 0.0019 0.0019 0.0004 0.0004 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 k = 0.3333 0.0980 0.2974 ( 15633 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2388 -20.2388 -20.0296 -20.0296 -17.8067 -17.8067 -17.6540 -17.6540 -17.6165 -17.6165 -17.5536 -17.5536 -17.4574 -17.4574 -17.3810 -17.3810 -15.6031 -15.6031 -15.5026 -15.5026 -15.3500 -15.3500 -15.3271 -15.3271 -15.2856 -15.2856 -15.2101 -15.2101 -15.1854 -15.1854 -15.1361 -15.1361 -7.3620 -7.3620 -6.8885 -6.8885 -5.1446 -5.1446 -4.7921 -4.7921 -4.7349 -4.7349 -4.6752 -4.6752 -4.5038 -4.5038 -4.2549 -4.2549 -3.1191 -3.1191 -2.9611 -2.9611 -2.9339 -2.9339 -2.5245 -2.5245 -2.3952 -2.3952 -2.0943 -2.0943 -2.0380 -2.0380 -2.0067 -2.0067 -1.9053 -1.9053 -1.6592 -1.6592 -1.3430 -1.3430 -1.2011 -1.2011 -1.1693 -1.1693 -1.0268 -1.0268 -0.9909 -0.9909 -0.9097 -0.9097 -0.8504 -0.8504 -0.8181 -0.8181 -0.7811 -0.7811 -0.6113 -0.6113 -0.5347 -0.5347 -0.4908 -0.4908 -0.4271 -0.4271 -0.3427 -0.3427 -0.3280 -0.3280 -0.2476 -0.2476 -0.1907 -0.1907 -0.1494 -0.1494 -0.1100 -0.1100 -0.0035 -0.0035 0.0244 0.0244 0.0362 0.0362 0.0966 0.0966 0.1070 0.1070 0.1463 0.1463 0.1737 0.1737 0.2370 0.2370 0.2573 0.2573 0.2964 0.2964 0.3664 0.3664 7.9209 7.9209 9.2669 9.2669 9.8470 9.8470 9.9437 9.9437 10.1116 10.1116 10.2630 10.2630 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 0.9884 0.9884 0.9165 0.9165 0.8218 0.8218 0.0519 0.0519 0.0247 0.0247 0.0014 0.0014 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0980 0.6699 ( 15624 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0568 -39.0568 -38.7878 -38.7878 -38.7730 -38.7730 -38.7650 -38.7650 -38.7619 -38.7619 -38.6921 -38.6921 -38.4106 -38.4106 -38.3976 -38.3976 -20.1675 -20.1675 -19.9859 -19.9859 -17.9482 -17.9482 -17.6996 -17.6996 -17.5960 -17.5960 -17.5581 -17.5581 -17.4589 -17.4589 -17.3729 -17.3729 -15.5481 -15.5481 -15.4401 -15.4401 -15.3946 -15.3946 -15.3428 -15.3428 -15.2939 -15.2939 -15.2541 -15.2541 -15.1883 -15.1883 -15.1742 -15.1742 -7.0871 -7.0871 -6.8289 -6.8289 -5.3011 -5.3011 -4.9585 -4.9585 -4.7950 -4.7950 -4.6377 -4.6377 -4.6116 -4.6116 -4.2545 -4.2545 -3.0270 -3.0270 -2.8626 -2.8626 -2.7481 -2.7481 -2.6303 -2.6303 -2.4557 -2.4557 -2.2691 -2.2691 -2.1371 -2.1371 -2.1031 -2.1031 -2.0009 -2.0009 -1.6345 -1.6345 -1.2838 -1.2838 -1.2427 -1.2427 -1.1201 -1.1201 -1.0705 -1.0705 -1.0393 -1.0393 -0.9535 -0.9535 -0.7887 -0.7887 -0.7584 -0.7584 -0.6807 -0.6807 -0.6247 -0.6247 -0.4560 -0.4560 -0.4506 -0.4506 -0.3389 -0.3389 -0.3027 -0.3027 -0.2829 -0.2829 -0.2488 -0.2488 -0.1540 -0.1540 -0.0938 -0.0938 -0.0631 -0.0631 0.0108 0.0108 0.0205 0.0205 0.0652 0.0652 0.0813 0.0813 0.1268 0.1268 0.1625 0.1625 0.1897 0.1897 0.2003 0.2003 0.2234 0.2234 0.2955 0.2955 0.3392 0.3392 8.8287 8.8287 9.5801 9.5801 9.7927 9.7927 9.8738 9.8738 9.9673 9.9673 10.4079 10.4079 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 0.9999 0.9999 0.9677 0.9677 0.9362 0.9362 0.3544 0.3544 0.1438 0.1438 0.0059 0.0059 0.0004 0.0004 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 k = 0.3333 0.0980-0.8199 ( 15600 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0568 -39.0568 -38.7878 -38.7878 -38.7730 -38.7730 -38.7650 -38.7650 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.1647 -20.1647 -19.9894 -19.9894 -17.9493 -17.9493 -17.6952 -17.6952 -17.5962 -17.5962 -17.5580 -17.5580 -17.4456 -17.4456 -17.3891 -17.3891 -15.5445 -15.5445 -15.4492 -15.4492 -15.3982 -15.3982 -15.3272 -15.3272 -15.2883 -15.2883 -15.2564 -15.2564 -15.2029 -15.2029 -15.1690 -15.1690 -7.0836 -7.0836 -6.8320 -6.8320 -5.2965 -5.2965 -4.9586 -4.9586 -4.7488 -4.7488 -4.6384 -4.6384 -4.6059 -4.6059 -4.3379 -4.3379 -3.0399 -3.0399 -2.8539 -2.8539 -2.7717 -2.7717 -2.6187 -2.6187 -2.4269 -2.4269 -2.2691 -2.2691 -2.1249 -2.1249 -2.0379 -2.0379 -2.0235 -2.0235 -1.5741 -1.5741 -1.3614 -1.3614 -1.2496 -1.2496 -1.1744 -1.1744 -1.0989 -1.0989 -1.0166 -1.0166 -0.9302 -0.9302 -0.8454 -0.8454 -0.6904 -0.6904 -0.6048 -0.6048 -0.5578 -0.5578 -0.5249 -0.5249 -0.4949 -0.4949 -0.3848 -0.3848 -0.3611 -0.3611 -0.2659 -0.2659 -0.1876 -0.1876 -0.1438 -0.1438 -0.0833 -0.0833 -0.0474 -0.0474 0.0003 0.0003 0.0236 0.0236 0.0481 0.0481 0.0760 0.0760 0.1107 0.1107 0.1458 0.1458 0.1776 0.1776 0.2153 0.2153 0.2567 0.2567 0.2785 0.2785 0.3525 0.3525 8.9970 8.9970 9.4289 9.4289 9.7527 9.7527 9.8943 9.8943 9.9702 9.9702 10.3080 10.3080 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 0.9995 0.9995 0.9848 0.9848 0.9210 0.9210 0.6592 0.6592 0.1988 0.1988 0.0190 0.0190 0.0015 0.0015 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 k = 0.3333 0.0980-0.4474 ( 15611 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0641 -39.0641 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2343 -20.2343 -20.0353 -20.0353 -17.8036 -17.8036 -17.6492 -17.6492 -17.6167 -17.6167 -17.5538 -17.5538 -17.4293 -17.4293 -17.4164 -17.4164 -15.5980 -15.5980 -15.5086 -15.5086 -15.3406 -15.3406 -15.3280 -15.3280 -15.2912 -15.2912 -15.2138 -15.2138 -15.1680 -15.1680 -15.1510 -15.1510 -7.3474 -7.3474 -6.9080 -6.9080 -5.1165 -5.1165 -4.7581 -4.7581 -4.7349 -4.7349 -4.6348 -4.6348 -4.5041 -4.5041 -4.3981 -4.3981 -3.1261 -3.1261 -2.9837 -2.9837 -2.8782 -2.8782 -2.4974 -2.4974 -2.3640 -2.3640 -2.1155 -2.1155 -2.0674 -2.0674 -2.0127 -2.0127 -1.9406 -1.9406 -1.4834 -1.4834 -1.4144 -1.4144 -1.2807 -1.2807 -1.1570 -1.1570 -1.0365 -1.0365 -1.0234 -1.0234 -0.8809 -0.8809 -0.8355 -0.8355 -0.7427 -0.7427 -0.7302 -0.7302 -0.6553 -0.6553 -0.5647 -0.5647 -0.4890 -0.4890 -0.4000 -0.4000 -0.3587 -0.3587 -0.3208 -0.3208 -0.2333 -0.2333 -0.1952 -0.1952 -0.1420 -0.1420 -0.0974 -0.0974 -0.0541 -0.0541 0.0095 0.0095 0.0344 0.0344 0.0620 0.0620 0.0957 0.0957 0.1466 0.1466 0.1731 0.1731 0.2206 0.2206 0.2864 0.2864 0.3106 0.3106 0.3596 0.3596 8.1554 8.1554 8.9212 8.9212 9.7976 9.7976 10.0540 10.0540 10.1350 10.1350 10.1936 10.1936 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 0.9997 0.9997 0.9706 0.9706 0.8406 0.8406 0.4092 0.4092 0.0551 0.0551 0.0014 0.0014 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4454-0.1500 ( 15583 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0641 -39.0641 -39.0567 -39.0567 -38.7877 -38.7877 -38.7729 -38.7729 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 -38.6920 -38.4106 -38.4106 -38.3975 -38.3975 -20.2765 -20.2765 -20.0592 -20.0592 -17.6868 -17.6868 -17.6658 -17.6658 -17.6290 -17.6290 -17.5522 -17.5522 -17.4389 -17.4389 -17.3991 -17.3991 -15.6044 -15.6044 -15.5424 -15.5424 -15.3555 -15.3555 -15.2981 -15.2981 -15.2944 -15.2944 -15.1919 -15.1919 -15.1570 -15.1570 -15.1321 -15.1321 -7.5006 -7.5006 -6.9456 -6.9456 -5.0543 -5.0543 -4.7620 -4.7620 -4.6967 -4.6967 -4.5367 -4.5367 -4.4466 -4.4466 -4.3450 -4.3450 -3.2116 -3.2116 -3.0287 -3.0287 -2.9073 -2.9073 -2.4578 -2.4578 -2.3500 -2.3500 -2.1358 -2.1358 -2.0474 -2.0474 -1.8988 -1.8988 -1.8807 -1.8807 -1.6043 -1.6043 -1.4281 -1.4281 -1.0943 -1.0943 -1.0883 -1.0883 -1.0654 -1.0654 -0.9434 -0.9434 -0.9291 -0.9291 -0.8909 -0.8909 -0.8463 -0.8463 -0.6906 -0.6906 -0.6050 -0.6050 -0.5911 -0.5911 -0.4961 -0.4961 -0.4891 -0.4891 -0.4650 -0.4650 -0.2916 -0.2916 -0.2540 -0.2540 -0.1909 -0.1909 -0.1490 -0.1490 -0.0899 -0.0899 -0.0574 -0.0574 -0.0434 -0.0434 -0.0397 -0.0397 0.0430 0.0430 0.0772 0.0772 0.1341 0.1341 0.1550 0.1550 0.1930 0.1930 0.3135 0.3135 0.3406 0.3406 0.3763 0.3763 7.8967 7.8967 8.7839 8.7839 9.6669 9.6669 9.8790 9.8790 9.9713 9.9713 10.1525 10.1525 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 0.9998 0.9998 0.9994 0.9994 0.9992 0.9992 0.7379 0.7379 0.1856 0.1856 0.0035 0.0035 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4454 0.2224 ( 15617 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2342 -20.2342 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0.2765 0.2992 0.2992 8.1727 8.1727 9.0967 9.0967 9.8129 9.8129 9.8477 9.8477 10.0324 10.0324 10.1559 10.1559 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 0.9528 0.9528 0.8005 0.8005 0.2974 0.2974 0.1048 0.1048 0.0131 0.0131 0.0014 0.0014 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 k = 0.3333 0.4454 0.5949 ( 15592 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.1647 -20.1647 -19.9894 -19.9894 -17.9486 -17.9486 -17.6954 -17.6954 -17.5960 -17.5960 -17.5585 -17.5585 -17.4457 -17.4457 -17.3893 -17.3893 -15.5423 -15.5423 -15.4442 -15.4442 -15.3919 -15.3919 -15.3493 -15.3493 -15.3135 -15.3135 -15.2331 -15.2331 -15.1901 -15.1901 -15.1709 -15.1709 -7.0819 -7.0819 -6.8364 -6.8364 -5.2965 -5.2965 -4.9681 -4.9681 -4.7495 -4.7495 -4.6303 -4.6303 -4.6159 -4.6159 -4.3293 -4.3293 -3.0648 -3.0648 -2.8625 -2.8625 -2.7172 -2.7172 -2.5989 -2.5989 -2.4337 -2.4337 -2.2916 -2.2916 -2.0709 -2.0709 -2.0629 -2.0629 -2.0261 -2.0261 -1.5615 -1.5615 -1.3897 -1.3897 -1.2119 -1.2119 -1.1431 -1.1431 -1.0637 -1.0637 -1.0472 -1.0472 -0.9798 -0.9798 -0.7741 -0.7741 -0.7450 -0.7450 -0.7162 -0.7162 -0.6849 -0.6849 -0.4598 -0.4598 -0.4231 -0.4231 -0.4117 -0.4117 -0.3657 -0.3657 -0.2267 -0.2267 -0.1998 -0.1998 -0.1573 -0.1573 -0.0641 -0.0641 -0.0146 -0.0146 -0.0025 -0.0025 0.0355 0.0355 0.0506 0.0506 0.0788 0.0788 0.0975 0.0975 0.1643 0.1643 0.2128 0.2128 0.2225 0.2225 0.2453 0.2453 0.2687 0.2687 0.3183 0.3183 8.9067 8.9067 9.5308 9.5308 9.8420 9.8420 9.8619 9.8619 10.0293 10.0293 10.2873 10.2873 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 0.9999 0.9999 0.9948 0.9948 0.9876 0.9876 0.8297 0.8297 0.6159 0.6159 0.1681 0.1681 0.0485 0.0485 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 k = 0.3333 0.4454-0.8949 ( 15635 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0568 -39.0568 -38.7878 -38.7878 -38.7730 -38.7730 -38.7650 -38.7650 -38.7619 -38.7619 -38.6921 -38.6921 -38.4106 -38.4106 -38.3976 -38.3976 -20.1672 -20.1672 -19.9861 -19.9861 -17.9481 -17.9481 -17.6995 -17.6995 -17.5972 -17.5972 -17.5577 -17.5577 -17.4594 -17.4594 -17.3728 -17.3728 -15.5351 -15.5351 -15.4600 -15.4600 -15.3959 -15.3959 -15.3286 -15.3286 -15.2865 -15.2865 -15.2660 -15.2660 -15.1962 -15.1962 -15.1663 -15.1663 -7.0896 -7.0896 -6.8291 -6.8291 -5.3048 -5.3048 -4.9652 -4.9652 -4.7937 -4.7937 -4.6354 -4.6354 -4.6109 -4.6109 -4.2562 -4.2562 -3.0461 -3.0461 -2.8533 -2.8533 -2.7458 -2.7458 -2.6389 -2.6389 -2.4261 -2.4261 -2.2116 -2.2116 -2.1767 -2.1767 -2.0719 -2.0719 -1.9446 -1.9446 -1.6817 -1.6817 -1.3204 -1.3204 -1.2622 -1.2622 -1.1754 -1.1754 -1.0850 -1.0850 -1.0425 -1.0425 -0.8852 -0.8852 -0.8419 -0.8419 -0.6922 -0.6922 -0.6675 -0.6675 -0.5407 -0.5407 -0.4800 -0.4800 -0.4715 -0.4715 -0.3630 -0.3630 -0.3354 -0.3354 -0.2347 -0.2347 -0.2240 -0.2240 -0.1938 -0.1938 -0.1485 -0.1485 -0.0781 -0.0781 -0.0454 -0.0454 -0.0178 -0.0178 0.0070 0.0070 0.0952 0.0952 0.1360 0.1360 0.1863 0.1863 0.2111 0.2111 0.2405 0.2405 0.2710 0.2710 0.3000 0.3000 0.3538 0.3538 9.0159 9.0159 9.5789 9.5789 9.8154 9.8154 9.8431 9.8431 9.9179 9.9179 10.4359 10.4359 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 0.9995 0.9995 0.9959 0.9959 0.9753 0.9753 0.0570 0.0570 0.0030 0.0030 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 k = 0.3333 0.4454-0.5224 ( 15568 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0641 -39.0641 -39.0567 -39.0567 -38.7877 -38.7877 -38.7730 -38.7730 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 -38.6920 -38.4106 -38.4106 -38.3975 -38.3975 -20.2383 -20.2383 -20.0299 -20.0299 -17.8073 -17.8073 -17.6538 -17.6538 -17.6188 -17.6188 -17.5527 -17.5527 -17.4582 -17.4582 -17.3804 -17.3804 -15.5813 -15.5813 -15.5204 -15.5204 -15.3442 -15.3442 -15.3165 -15.3165 -15.2967 -15.2967 -15.2152 -15.2152 -15.1870 -15.1870 -15.1364 -15.1364 -7.3639 -7.3639 -6.8885 -6.8885 -5.1468 -5.1468 -4.7893 -4.7893 -4.7359 -4.7359 -4.6734 -4.6734 -4.5085 -4.5085 -4.2610 -4.2610 -3.1232 -3.1232 -2.9792 -2.9792 -2.9249 -2.9249 -2.5214 -2.5214 -2.3639 -2.3639 -2.1450 -2.1450 -2.0102 -2.0102 -1.9862 -1.9862 -1.8583 -1.8583 -1.6444 -1.6444 -1.4273 -1.4273 -1.1690 -1.1690 -1.1493 -1.1493 -1.1124 -1.1124 -1.0687 -1.0687 -0.9274 -0.9274 -0.7739 -0.7739 -0.7309 -0.7309 -0.6194 -0.6194 -0.6140 -0.6140 -0.5345 -0.5345 -0.4870 -0.4870 -0.4223 -0.4223 -0.3747 -0.3747 -0.2932 -0.2932 -0.2679 -0.2679 -0.1979 -0.1979 -0.1959 -0.1959 -0.1034 -0.1034 -0.0772 -0.0772 -0.0258 -0.0258 0.0260 0.0260 0.0356 0.0356 0.0678 0.0678 0.1128 0.1128 0.1535 0.1535 0.2310 0.2310 0.3196 0.3196 0.3324 0.3324 0.4278 0.4278 8.2338 8.2338 9.0890 9.0890 9.7597 9.7597 9.8859 9.8859 10.0953 10.0953 10.2042 10.2042 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 0.9999 0.9999 0.9977 0.9977 0.9074 0.9074 0.8290 0.8290 0.3116 0.3116 0.0163 0.0163 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2495 0.0000 ( 15621 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0641 -39.0641 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7618 -38.7618 -38.6920 -38.6920 -38.4106 -38.4106 -38.3975 -38.3975 -20.2814 -20.2814 -20.0528 -20.0528 -17.6897 -17.6897 -17.6834 -17.6834 -17.6294 -17.6294 -17.5518 -17.5518 -17.4301 -17.4301 -17.3879 -17.3879 -15.6084 -15.6084 -15.5392 -15.5392 -15.3483 -15.3483 -15.2994 -15.2994 -15.2984 -15.2984 -15.1942 -15.1942 -15.1694 -15.1694 -15.1193 -15.1193 -7.5172 -7.5172 -6.9242 -6.9242 -5.0892 -5.0892 -4.8103 -4.8103 -4.7107 -4.7107 -4.5356 -4.5356 -4.4482 -4.4482 -4.1797 -4.1797 -3.2105 -3.2105 -3.0037 -3.0037 -2.9931 -2.9931 -2.5638 -2.5638 -2.3453 -2.3453 -2.0635 -2.0635 -1.9915 -1.9915 -1.9733 -1.9733 -1.8892 -1.8892 -1.4852 -1.4852 -1.4149 -1.4149 -1.1900 -1.1900 -1.1239 -1.1239 -1.0612 -1.0612 -0.9661 -0.9661 -0.9207 -0.9207 -0.8501 -0.8501 -0.8240 -0.8240 -0.7216 -0.7216 -0.6427 -0.6427 -0.5989 -0.5989 -0.5954 -0.5954 -0.4550 -0.4550 -0.4076 -0.4076 -0.3023 -0.3023 -0.2418 -0.2418 -0.2341 -0.2341 -0.1219 -0.1219 -0.0575 -0.0575 -0.0527 -0.0527 -0.0310 -0.0310 0.0210 0.0210 0.0653 0.0653 0.0814 0.0814 0.1082 0.1082 0.1281 0.1281 0.2067 0.2067 0.2830 0.2830 0.3331 0.3331 0.4129 0.4129 7.6833 7.6833 9.2365 9.2365 9.5181 9.5181 9.8286 9.8286 10.1062 10.1062 10.3754 10.3761 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 0.9998 0.9998 0.9997 0.9997 0.9985 0.9985 0.9338 0.9338 0.3522 0.3522 0.1427 0.1427 0.0227 0.0227 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2495 0.3724 ( 15609 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2386 -20.2386 -20.0295 -20.0295 -17.8040 -17.8040 -17.6623 -17.6623 -17.6182 -17.6182 -17.5529 -17.5529 -17.4501 -17.4501 -17.3829 -17.3829 -15.5882 -15.5882 -15.5130 -15.5130 -15.3491 -15.3491 -15.3270 -15.3270 -15.2871 -15.2871 -15.2192 -15.2192 -15.1737 -15.1737 -15.1410 -15.1410 -7.3621 -7.3621 -6.8919 -6.8919 -5.1318 -5.1318 -4.8312 -4.8312 -4.7426 -4.7426 -4.6656 -4.6656 -4.4987 -4.4987 -4.2258 -4.2258 -3.1344 -3.1344 -2.9707 -2.9707 -2.8929 -2.8929 -2.5441 -2.5441 -2.3619 -2.3619 -2.1694 -2.1694 -2.1218 -2.1218 -1.9900 -1.9900 -1.8711 -1.8711 -1.5041 -1.5041 -1.3798 -1.3798 -1.2806 -1.2806 -1.1885 -1.1885 -1.0796 -1.0796 -0.9669 -0.9669 -0.8382 -0.8382 -0.8246 -0.8246 -0.7442 -0.7442 -0.6790 -0.6790 -0.6088 -0.6088 -0.5790 -0.5790 -0.5074 -0.5074 -0.4256 -0.4256 -0.4161 -0.4161 -0.3902 -0.3902 -0.2034 -0.2034 -0.1947 -0.1947 -0.1109 -0.1109 -0.0998 -0.0998 -0.0381 -0.0381 0.0059 0.0059 0.0393 0.0393 0.0642 0.0642 0.0885 0.0885 0.1164 0.1164 0.1935 0.1935 0.2429 0.2429 0.2532 0.2532 0.3001 0.3001 0.3715 0.3715 8.0943 8.0943 9.3412 9.3412 9.6249 9.6249 9.9311 9.9311 10.0970 10.0970 10.3186 10.3186 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 0.9991 0.9991 0.9773 0.9773 0.7870 0.7870 0.3706 0.3706 0.0899 0.0899 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2495 0.7449 ( 15629 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0568 -39.0568 -38.7878 -38.7878 -38.7730 -38.7730 -38.7650 -38.7650 -38.7619 -38.7619 -38.6921 -38.6921 -38.4106 -38.4106 -38.3976 -38.3976 -20.1639 -20.1639 -19.9902 -19.9902 -17.9482 -17.9482 -17.6957 -17.6957 -17.5964 -17.5964 -17.5583 -17.5583 -17.4506 -17.4506 -17.3842 -17.3842 -15.5410 -15.5410 -15.4479 -15.4479 -15.3928 -15.3928 -15.3499 -15.3499 -15.2958 -15.2958 -15.2486 -15.2486 -15.1816 -15.1816 -15.1777 -15.1777 -7.0794 -7.0794 -6.8412 -6.8412 -5.2886 -5.2886 -4.9722 -4.9722 -4.7578 -4.7578 -4.6258 -4.6258 -4.6140 -4.6140 -4.3220 -4.3220 -3.0754 -3.0754 -2.8388 -2.8388 -2.7315 -2.7315 -2.6312 -2.6312 -2.3951 -2.3951 -2.2769 -2.2769 -2.1185 -2.1185 -2.1034 -2.1034 -1.9795 -1.9795 -1.5368 -1.5368 -1.4248 -1.4248 -1.3259 -1.3259 -1.1200 -1.1200 -1.0687 -1.0687 -0.9704 -0.9704 -0.8896 -0.8896 -0.7754 -0.7754 -0.7365 -0.7365 -0.7075 -0.7075 -0.5682 -0.5682 -0.5548 -0.5548 -0.4673 -0.4673 -0.4507 -0.4507 -0.3679 -0.3679 -0.2556 -0.2556 -0.1878 -0.1878 -0.1053 -0.1053 -0.0810 -0.0810 -0.0359 -0.0359 -0.0059 -0.0059 0.0361 0.0361 0.0621 0.0621 0.0690 0.0690 0.1406 0.1406 0.1601 0.1601 0.1715 0.1715 0.2154 0.2154 0.2429 0.2429 0.2927 0.2927 0.3104 0.3104 8.9949 8.9949 9.5674 9.5674 9.6692 9.6692 9.8809 9.8809 9.9910 9.9910 10.3821 10.3821 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 0.9989 0.9989 0.9903 0.9903 0.8230 0.8230 0.4078 0.4078 0.2928 0.2928 0.0022 0.0022 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2495-0.7449 ( 15629 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0568 -39.0568 -38.7878 -38.7878 -38.7730 -38.7730 -38.7650 -38.7650 -38.7619 -38.7619 -38.6921 -38.6921 -38.4106 -38.4106 -38.3976 -38.3976 -20.1639 -20.1639 -19.9902 -19.9902 -17.9482 -17.9482 -17.6957 -17.6957 -17.5964 -17.5964 -17.5583 -17.5583 -17.4506 -17.4506 -17.3842 -17.3842 -15.5410 -15.5410 -15.4479 -15.4479 -15.3928 -15.3928 -15.3499 -15.3499 -15.2958 -15.2958 -15.2486 -15.2486 -15.1816 -15.1816 -15.1777 -15.1777 -7.0794 -7.0794 -6.8412 -6.8412 -5.2886 -5.2886 -4.9722 -4.9722 -4.7578 -4.7578 -4.6258 -4.6258 -4.6140 -4.6140 -4.3220 -4.3220 -3.0754 -3.0754 -2.8388 -2.8388 -2.7315 -2.7315 -2.6312 -2.6312 -2.3951 -2.3951 -2.2769 -2.2769 -2.1185 -2.1185 -2.1034 -2.1034 -1.9795 -1.9795 -1.5368 -1.5368 -1.4248 -1.4248 -1.3259 -1.3259 -1.1200 -1.1200 -1.0687 -1.0687 -0.9704 -0.9704 -0.8896 -0.8896 -0.7754 -0.7754 -0.7365 -0.7365 -0.7075 -0.7075 -0.5682 -0.5682 -0.5548 -0.5548 -0.4673 -0.4673 -0.4507 -0.4507 -0.3679 -0.3679 -0.2556 -0.2556 -0.1878 -0.1878 -0.1053 -0.1053 -0.0810 -0.0810 -0.0359 -0.0359 -0.0059 -0.0059 0.0361 0.0361 0.0621 0.0621 0.0690 0.0690 0.1406 0.1406 0.1601 0.1601 0.1715 0.1715 0.2154 0.2154 0.2429 0.2429 0.2927 0.2927 0.3104 0.3104 8.9949 8.9949 9.5674 9.5674 9.6692 9.6692 9.8809 9.8809 9.9910 9.9910 10.3821 10.3821 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 0.9989 0.9989 0.9903 0.9903 0.8230 0.8230 0.4078 0.4078 0.2928 0.2928 0.0022 0.0022 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2495-0.3724 ( 15609 PWs) bands (ev): -72.1115 -72.1115 -72.1097 -72.1097 -71.7420 -71.7420 -39.0642 -39.0642 -39.0567 -39.0567 -38.7878 -38.7878 -38.7730 -38.7730 -38.7649 -38.7649 -38.7619 -38.7619 -38.6920 -38.6920 -38.4106 -38.4106 -38.3976 -38.3976 -20.2386 -20.2386 -20.0295 -20.0295 -17.8040 -17.8040 -17.6623 -17.6623 -17.6182 -17.6182 -17.5529 -17.5529 -17.4501 -17.4501 -17.3829 -17.3829 -15.5882 -15.5882 -15.5130 -15.5130 -15.3491 -15.3491 -15.3270 -15.3270 -15.2871 -15.2871 -15.2192 -15.2192 -15.1737 -15.1737 -15.1410 -15.1410 -7.3621 -7.3621 -6.8919 -6.8919 -5.1318 -5.1318 -4.8312 -4.8312 -4.7426 -4.7426 -4.6656 -4.6656 -4.4987 -4.4987 -4.2258 -4.2258 -3.1344 -3.1344 -2.9707 -2.9707 -2.8929 -2.8929 -2.5441 -2.5441 -2.3619 -2.3619 -2.1694 -2.1694 -2.1218 -2.1218 -1.9900 -1.9900 -1.8711 -1.8711 -1.5041 -1.5041 -1.3798 -1.3798 -1.2806 -1.2806 -1.1885 -1.1885 -1.0796 -1.0796 -0.9669 -0.9669 -0.8382 -0.8382 -0.8246 -0.8246 -0.7442 -0.7442 -0.6790 -0.6790 -0.6088 -0.6088 -0.5790 -0.5790 -0.5074 -0.5074 -0.4256 -0.4256 -0.4161 -0.4161 -0.3902 -0.3902 -0.2034 -0.2034 -0.1947 -0.1947 -0.1109 -0.1109 -0.0998 -0.0998 -0.0381 -0.0381 0.0059 0.0059 0.0393 0.0393 0.0642 0.0642 0.0885 0.0885 0.1164 0.1164 0.1935 0.1935 0.2429 0.2429 0.2532 0.2532 0.3001 0.3001 0.3715 0.3715 8.0943 8.0943 9.3412 9.3412 9.6249 9.6249 9.9311 9.9311 10.0970 10.0970 10.3186 10.3186 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 0.9991 0.9991 0.9773 0.9773 0.7870 0.7870 0.3706 0.3706 0.0899 0.0899 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0570 ev ! total energy = -924.72813304 Ry Harris-Foulkes estimate = -924.72813304 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -682.29699531 Ry hartree contribution = 384.38589586 Ry xc contribution = -178.05530382 Ry ewald contribution = -448.75900589 Ry smearing contrib. (-TS) = -0.00272389 Ry convergence has been achieved in 41 iterations Writing output data file Mg3xPO8x2.save init_run : 18.18s CPU 10.91s WALL ( 1 calls) electrons : 1596.30s CPU 1023.48s WALL ( 1 calls) Called by init_run: wfcinit : 15.92s CPU 9.18s WALL ( 1 calls) potinit : 0.38s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 1188.47s CPU 808.86s WALL ( 41 calls) sum_band : 388.29s CPU 202.52s WALL ( 41 calls) v_of_rho : 1.23s CPU 0.64s WALL ( 42 calls) v_h : 0.11s CPU 0.05s WALL ( 42 calls) v_xc : 1.12s CPU 0.59s WALL ( 42 calls) newd : 16.46s CPU 10.50s WALL ( 42 calls) mix_rho : 1.28s CPU 0.66s WALL ( 41 calls) Called by c_bands: init_us_2 : 5.80s CPU 3.07s WALL ( 1909 calls) cegterg : 1138.96s CPU 782.65s WALL ( 943 calls) Called by sum_band: sum_band:bec : 16.34s CPU 8.27s WALL ( 943 calls) addusdens : 12.42s CPU 8.40s WALL ( 41 calls) Called by *egterg: h_psi : 859.24s CPU 521.81s WALL ( 2848 calls) s_psi : 49.02s CPU 41.79s WALL ( 2848 calls) g_psi : 1.01s CPU 1.07s WALL ( 1882 calls) cdiaghg : 104.97s CPU 105.64s WALL ( 2825 calls) cegterg:over : 33.76s CPU 33.78s WALL ( 1882 calls) cegterg:upda : 28.05s CPU 27.94s WALL ( 1882 calls) cegterg:last : 14.12s CPU 14.11s WALL ( 943 calls) cdiaghg:chol : 6.55s CPU 6.76s WALL ( 2825 calls) cdiaghg:inve : 4.74s CPU 4.95s WALL ( 2825 calls) cdiaghg:para : 9.16s CPU 9.14s WALL ( 5650 calls) Called by h_psi: h_psi:vloc : 739.72s CPU 428.77s WALL ( 2848 calls) h_psi:vnl : 113.15s CPU 88.61s WALL ( 2848 calls) add_vuspsi : 51.90s CPU 41.24s WALL ( 2848 calls) General routines calbec : 114.59s CPU 74.61s WALL ( 3791 calls) fft : 3.74s CPU 1.94s WALL ( 1286 calls) ffts : 0.56s CPU 0.29s WALL ( 332 calls) fftw : 964.43s CPU 537.42s WALL ( 1655848 calls) interpolate : 1.20s CPU 0.62s WALL ( 332 calls) Parallel routines fft_scatter : 322.87s CPU 200.90s WALL ( 1657466 calls) PWSCF : 27m 4.91s CPU 17m29.50s WALL This run was terminated on: 19: 0: 6 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=