Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:35 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 55 15 6078 2179 342 Max 109 56 16 6083 2214 349 Sum 7833 3973 1151 437819 158323 25003 bravais-lattice index = 14 lattice parameter (alat) = 16.1087 a.u. unit-cell volume = 3217.8234 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 16.108732 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Sc 11.00 44.95590 Sc( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0312500 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0312500 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0312500 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0312500 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0312500 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0312500 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0312500 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0156250 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0312500 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0312500 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2651650 0.1530931), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2651650 0.4592793), wk = 0.0312500 k( 27) = ( 0.0000000 0.5303301 -0.3061862), wk = 0.0156250 k( 28) = ( -0.2500000 -0.0883883 0.1530931), wk = 0.0312500 k( 29) = ( -0.2500000 -0.0883883 0.4592793), wk = 0.0312500 k( 30) = ( -0.2500000 -0.3535534 0.3061862), wk = 0.0312500 k( 31) = ( -0.2500000 0.4419417 -0.1530931), wk = 0.0312500 k( 32) = ( -0.2500000 0.4419417 -0.7654655), wk = 0.0312500 k( 33) = ( -0.2500000 0.1767767 0.3061862), wk = 0.0312500 k( 34) = ( 0.5000000 0.1767767 -0.3061862), wk = 0.0156250 k( 35) = ( 0.5000000 -0.0883883 -0.1530931), wk = 0.0312500 k( 36) = ( 0.5000000 -0.0883883 -0.7654655), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0312500 k( 30) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0312500 k( 31) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 32) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 33) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 35) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0312500 Dense grid: 437819 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 158323 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.85 Mb ( 572, 212) NL pseudopotentials 2.37 Mb ( 286, 544) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6083) G-vector shells 0.01 Mb ( 1173) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.40 Mb ( 572, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 3.52 Mb ( 544, 2, 212) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 175.95899, renormalised to 176.00000 Starting wfc are 320 randomized atomic wfcs total cpu time spent up to now is 31.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 8.40E-05, avg # of iterations = 16.0 total cpu time spent up to now is 260.5 secs total energy = -1565.76005183 Ry Harris-Foulkes estimate = -1565.95211067 Ry estimated scf accuracy < 0.34493095 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 6.9 total cpu time spent up to now is 361.2 secs total energy = -1565.69940101 Ry Harris-Foulkes estimate = -1565.93371262 Ry estimated scf accuracy < 0.49933403 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 9.3 total cpu time spent up to now is 474.0 secs total energy = -1565.67605383 Ry Harris-Foulkes estimate = -1565.99632197 Ry estimated scf accuracy < 1.81359881 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 8.6 total cpu time spent up to now is 565.9 secs total energy = -1565.84584431 Ry Harris-Foulkes estimate = -1565.85145013 Ry estimated scf accuracy < 0.01508201 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.57E-06, avg # of iterations = 9.6 total cpu time spent up to now is 695.4 secs total energy = -1565.85805991 Ry Harris-Foulkes estimate = -1565.86353506 Ry estimated scf accuracy < 0.02985920 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.57E-06, avg # of iterations = 9.1 total cpu time spent up to now is 774.5 secs total energy = -1565.85770787 Ry Harris-Foulkes estimate = -1565.86455300 Ry estimated scf accuracy < 0.05796942 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.57E-06, avg # of iterations = 4.1 total cpu time spent up to now is 833.2 secs total energy = -1565.85962969 Ry Harris-Foulkes estimate = -1565.86072256 Ry estimated scf accuracy < 0.01003191 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-06, avg # of iterations = 6.1 total cpu time spent up to now is 897.8 secs total energy = -1565.85949318 Ry Harris-Foulkes estimate = -1565.86040972 Ry estimated scf accuracy < 0.00561630 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.19E-06, avg # of iterations = 11.5 total cpu time spent up to now is 1001.0 secs total energy = -1565.86044777 Ry Harris-Foulkes estimate = -1565.86079011 Ry estimated scf accuracy < 0.00295593 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-06, avg # of iterations = 8.0 total cpu time spent up to now is 1075.1 secs total energy = -1565.86064907 Ry Harris-Foulkes estimate = -1565.86069922 Ry estimated scf accuracy < 0.00047494 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 7.0 total cpu time spent up to now is 1165.0 secs total energy = -1565.86070082 Ry Harris-Foulkes estimate = -1565.86080789 Ry estimated scf accuracy < 0.00088815 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 1.1 total cpu time spent up to now is 1216.7 secs total energy = -1565.86069796 Ry Harris-Foulkes estimate = -1565.86072665 Ry estimated scf accuracy < 0.00038375 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1266.9 secs total energy = -1565.86065332 Ry Harris-Foulkes estimate = -1565.86070433 Ry estimated scf accuracy < 0.00027588 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 8.1 total cpu time spent up to now is 1347.9 secs total energy = -1565.86070829 Ry Harris-Foulkes estimate = -1565.86072068 Ry estimated scf accuracy < 0.00008019 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 7.6 total cpu time spent up to now is 1431.6 secs total energy = -1565.86071638 Ry Harris-Foulkes estimate = -1565.86072983 Ry estimated scf accuracy < 0.00009221 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1486.0 secs total energy = -1565.86071802 Ry Harris-Foulkes estimate = -1565.86072213 Ry estimated scf accuracy < 0.00005546 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 5.5 total cpu time spent up to now is 1551.3 secs total energy = -1565.86071716 Ry Harris-Foulkes estimate = -1565.86072581 Ry estimated scf accuracy < 0.00007187 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 1.7 total cpu time spent up to now is 1603.8 secs total energy = -1565.86071762 Ry Harris-Foulkes estimate = -1565.86072320 Ry estimated scf accuracy < 0.00003783 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 4.6 total cpu time spent up to now is 1666.2 secs total energy = -1565.86071843 Ry Harris-Foulkes estimate = -1565.86072073 Ry estimated scf accuracy < 0.00001240 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-09, avg # of iterations = 7.4 total cpu time spent up to now is 1759.2 secs total energy = -1565.86072202 Ry Harris-Foulkes estimate = -1565.86072415 Ry estimated scf accuracy < 0.00001372 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1811.1 secs total energy = -1565.86072222 Ry Harris-Foulkes estimate = -1565.86072262 Ry estimated scf accuracy < 0.00000484 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 3.4 total cpu time spent up to now is 1869.5 secs total energy = -1565.86072150 Ry Harris-Foulkes estimate = -1565.86072246 Ry estimated scf accuracy < 0.00000236 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 9.0 total cpu time spent up to now is 1983.0 secs total energy = -1565.86072275 Ry Harris-Foulkes estimate = -1565.86072515 Ry estimated scf accuracy < 0.00002003 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 7.5 total cpu time spent up to now is 2055.6 secs total energy = -1565.86072211 Ry Harris-Foulkes estimate = -1565.86072324 Ry estimated scf accuracy < 0.00000940 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 7.8 total cpu time spent up to now is 2146.2 secs total energy = -1565.86072291 Ry Harris-Foulkes estimate = -1565.86072316 Ry estimated scf accuracy < 0.00000220 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.2 total cpu time spent up to now is 2198.6 secs total energy = -1565.86072298 Ry Harris-Foulkes estimate = -1565.86072302 Ry estimated scf accuracy < 0.00000067 Ry iteration # 27 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 6.2 total cpu time spent up to now is 2266.5 secs total energy = -1565.86072302 Ry Harris-Foulkes estimate = -1565.86072303 Ry estimated scf accuracy < 0.00000040 Ry iteration # 28 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 6.9 total cpu time spent up to now is 2341.9 secs total energy = -1565.86072306 Ry Harris-Foulkes estimate = -1565.86072307 Ry estimated scf accuracy < 0.00000030 Ry iteration # 29 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 5.6 total cpu time spent up to now is 2405.9 secs total energy = -1565.86072307 Ry Harris-Foulkes estimate = -1565.86072307 Ry estimated scf accuracy < 0.00000025 Ry iteration # 30 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.6 total cpu time spent up to now is 2457.9 secs total energy = -1565.86072305 Ry Harris-Foulkes estimate = -1565.86072308 Ry estimated scf accuracy < 0.00000030 Ry iteration # 31 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2509.9 secs total energy = -1565.86072305 Ry Harris-Foulkes estimate = -1565.86072307 Ry estimated scf accuracy < 0.00000019 Ry iteration # 32 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 6.2 total cpu time spent up to now is 2580.2 secs total energy = -1565.86072304 Ry Harris-Foulkes estimate = -1565.86072308 Ry estimated scf accuracy < 0.00000040 Ry iteration # 33 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.5 total cpu time spent up to now is 2632.6 secs total energy = -1565.86072300 Ry Harris-Foulkes estimate = -1565.86072306 Ry estimated scf accuracy < 0.00000012 Ry iteration # 34 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 9.1 total cpu time spent up to now is 2747.2 secs total energy = -1565.86072290 Ry Harris-Foulkes estimate = -1565.86072327 Ry estimated scf accuracy < 0.00000222 Ry iteration # 35 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 8.8 total cpu time spent up to now is 2857.6 secs total energy = -1565.86072306 Ry Harris-Foulkes estimate = -1565.86072307 Ry estimated scf accuracy < 0.00000004 Ry iteration # 36 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.2 total cpu time spent up to now is 2913.2 secs total energy = -1565.86072304 Ry Harris-Foulkes estimate = -1565.86072306 Ry estimated scf accuracy < 0.00000003 Ry iteration # 37 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 9.2 total cpu time spent up to now is 3030.5 secs total energy = -1565.86072299 Ry Harris-Foulkes estimate = -1565.86072314 Ry estimated scf accuracy < 0.00000121 Ry iteration # 38 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 9.1 total cpu time spent up to now is 3144.1 secs total energy = -1565.86072306 Ry Harris-Foulkes estimate = -1565.86072306 Ry estimated scf accuracy < 0.00000001 Ry iteration # 39 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-12, avg # of iterations = 4.1 total cpu time spent up to now is 3206.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19861 PWs) bands (ev): -42.6380 -42.6380 -42.6187 -42.6187 -42.6187 -42.6187 -42.6118 -42.6118 -42.6118 -42.6118 -42.6118 -42.6118 -42.6105 -42.6105 -42.6105 -42.6105 -42.6104 -42.6104 -42.5993 -42.5993 -42.5993 -42.5993 -42.5940 -42.5940 -42.5519 -42.5519 -42.5518 -42.5518 -42.5518 -42.5518 -42.5481 -42.5481 -21.5952 -21.5952 -21.5952 -21.5952 -21.5923 -21.5923 -21.5689 -21.5689 -21.5689 -21.5689 -21.5663 -21.5663 -21.5612 -21.5612 -21.5610 -21.5610 -21.5582 -21.5582 -21.5581 -21.5581 -21.5448 -21.5448 -21.5447 -21.5447 -21.5124 -21.5124 -21.5084 -21.5084 -21.5084 -21.5084 -21.4483 -21.4483 -21.1277 -21.1277 -21.1251 -21.1251 -21.1251 -21.1251 -21.0986 -21.0986 -21.0979 -21.0979 -21.0979 -21.0979 -21.0900 -21.0900 -21.0900 -21.0900 -21.0782 -21.0782 -21.0782 -21.0782 -21.0750 -21.0750 -21.0714 -21.0714 -21.0654 -21.0654 -21.0355 -21.0355 -21.0355 -21.0355 -21.0325 -21.0325 -21.0325 -21.0325 -21.0238 -21.0238 -21.0059 -21.0059 -21.0059 -21.0059 -20.9979 -20.9979 -20.9889 -20.9889 -20.9721 -20.9721 -20.9721 -20.9721 -20.9685 -20.9685 -20.9649 -20.9649 -20.9649 -20.9649 -20.9500 -20.9500 -20.9106 -20.9106 -20.9106 -20.9106 -20.8804 -20.8804 -20.8804 -20.8804 2.5437 2.5437 5.4006 5.4006 5.4006 5.4006 5.4050 5.4050 5.4142 5.4142 5.4142 5.4142 5.5352 5.5352 5.5352 5.5352 5.5384 5.5384 5.6309 5.6309 5.6309 5.6309 5.6313 5.6313 5.7104 5.7104 6.1339 6.1339 6.1339 6.1339 6.1733 6.1733 6.8469 6.8469 6.8469 6.8469 6.8470 6.8470 7.2767 7.2767 7.2767 7.2767 7.3843 7.3843 7.3866 7.3866 7.3866 7.3866 7.5109 7.5109 7.5140 7.5140 7.5140 7.5140 7.6948 7.6948 7.6966 7.6966 7.6966 7.6966 7.7073 7.7073 7.7927 7.7927 7.7939 7.7939 7.7939 7.7939 7.9112 7.9112 7.9112 7.9112 7.9119 7.9119 7.9680 7.9680 7.9681 7.9681 7.9681 7.9683 7.9687 7.9687 7.9687 7.9687 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 0.0728 0.0728 0.0728 0.0728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 19802 PWs) bands (ev): -42.6354 -42.6354 -42.6211 -42.6211 -42.6198 -42.6198 -42.6165 -42.6165 -42.6151 -42.6151 -42.6115 -42.6115 -42.6093 -42.6093 -42.6059 -42.6059 -42.6058 -42.6058 -42.6000 -42.6000 -42.5994 -42.5994 -42.5949 -42.5949 -42.5518 -42.5518 -42.5518 -42.5518 -42.5513 -42.5513 -42.5487 -42.5487 -21.5930 -21.5930 -21.5924 -21.5924 -21.5909 -21.5909 -21.5764 -21.5764 -21.5751 -21.5751 -21.5715 -21.5715 -21.5633 -21.5633 -21.5588 -21.5588 -21.5563 -21.5563 -21.5521 -21.5521 -21.5485 -21.5485 -21.5427 -21.5427 -21.5089 -21.5089 -21.5070 -21.5070 -21.4998 -21.4998 -21.4561 -21.4561 -21.1249 -21.1249 -21.1219 -21.1219 -21.1189 -21.1189 -21.1050 -21.1050 -21.1020 -21.1020 -21.1003 -21.1003 -21.0941 -21.0941 -21.0909 -21.0909 -21.0833 -21.0833 -21.0805 -21.0805 -21.0732 -21.0732 -21.0669 -21.0669 -21.0596 -21.0596 -21.0435 -21.0435 -21.0391 -21.0391 -21.0270 -21.0270 -21.0225 -21.0225 -21.0184 -21.0184 -21.0068 -21.0068 -21.0039 -21.0039 -20.9991 -20.9991 -20.9848 -20.9848 -20.9779 -20.9779 -20.9760 -20.9760 -20.9681 -20.9681 -20.9652 -20.9652 -20.9627 -20.9627 -20.9524 -20.9524 -20.9081 -20.9081 -20.9055 -20.9055 -20.8857 -20.8857 -20.8831 -20.8831 2.7654 2.7654 4.3699 4.3699 4.9509 4.9509 4.9631 4.9631 5.1061 5.1061 5.1280 5.1280 5.6574 5.6574 5.6636 5.6636 6.0797 6.0797 6.0867 6.0867 6.0971 6.0971 6.1184 6.1184 6.1212 6.1212 6.1400 6.1400 6.2973 6.2973 6.5070 6.5070 6.9030 6.9030 6.9035 6.9035 6.9120 6.9120 7.1626 7.1626 7.1724 7.1724 7.2223 7.2223 7.2599 7.2599 7.2617 7.2617 7.3190 7.3190 7.3436 7.3436 7.4577 7.4577 7.5341 7.5341 7.6088 7.6088 7.6781 7.6781 7.7156 7.7156 7.7194 7.7194 7.8083 7.8083 7.8278 7.8278 7.8702 7.8702 7.8862 7.8862 7.9271 7.9271 7.9944 7.9944 8.0032 8.0032 8.1128 8.1128 8.1905 8.1907 8.2383 8.2383 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 0.9971 0.9971 0.9940 0.9940 0.8104 0.8104 0.2129 0.2129 0.1914 0.1914 0.0035 0.0035 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 19786 PWs) bands (ev): -42.6288 -42.6288 -42.6288 -42.6288 -42.6196 -42.6196 -42.6196 -42.6196 -42.6138 -42.6138 -42.6137 -42.6137 -42.6058 -42.6058 -42.6058 -42.6058 -42.6021 -42.6021 -42.6021 -42.6021 -42.5975 -42.5975 -42.5975 -42.5975 -42.5517 -42.5517 -42.5517 -42.5517 -42.5500 -42.5500 -42.5500 -42.5500 -21.5913 -21.5913 -21.5913 -21.5913 -21.5828 -21.5828 -21.5828 -21.5828 -21.5787 -21.5787 -21.5787 -21.5787 -21.5629 -21.5629 -21.5629 -21.5629 -21.5538 -21.5538 -21.5538 -21.5538 -21.5444 -21.5444 -21.5444 -21.5444 -21.5062 -21.5062 -21.5062 -21.5062 -21.4767 -21.4767 -21.4767 -21.4767 -21.1194 -21.1194 -21.1194 -21.1194 -21.1085 -21.1085 -21.1085 -21.1085 -21.1057 -21.1057 -21.1057 -21.1057 -21.0954 -21.0954 -21.0954 -21.0954 -21.0867 -21.0867 -21.0867 -21.0867 -21.0704 -21.0704 -21.0704 -21.0704 -21.0510 -21.0510 -21.0510 -21.0510 -21.0306 -21.0306 -21.0306 -21.0306 -21.0153 -21.0153 -21.0153 -21.0153 -21.0045 -21.0045 -21.0045 -21.0045 -20.9912 -20.9912 -20.9912 -20.9912 -20.9776 -20.9776 -20.9776 -20.9776 -20.9693 -20.9693 -20.9693 -20.9693 -20.9582 -20.9582 -20.9582 -20.9582 -20.9025 -20.9025 -20.9025 -20.9025 -20.8889 -20.8889 -20.8889 -20.8889 3.4027 3.4027 3.4027 3.4027 4.7723 4.7723 4.7723 4.7723 4.9497 4.9497 4.9497 4.9497 5.9325 5.9325 5.9325 5.9325 5.9385 5.9385 5.9385 5.9385 6.4384 6.4384 6.4384 6.4384 6.4555 6.4555 6.4555 6.4555 6.6844 6.6844 6.6844 6.6844 6.9026 6.9026 6.9026 6.9026 6.9755 6.9755 6.9755 6.9755 6.9813 6.9813 6.9813 6.9813 7.1217 7.1217 7.1217 7.1217 7.1869 7.1869 7.1869 7.1869 7.4705 7.4705 7.4705 7.4705 7.6941 7.6941 7.6941 7.6941 7.7380 7.7380 7.7380 7.7380 7.8100 7.8100 7.8100 7.8100 7.9337 7.9337 7.9337 7.9337 8.0008 8.0008 8.0008 8.0008 8.0350 8.0350 8.0350 8.0350 8.1794 8.1794 8.1795 8.1795 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 0.9999 0.9999 0.9999 0.9999 0.9829 0.9829 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2652 0.1531 ( 19802 PWs) bands (ev): -42.6354 -42.6354 -42.6211 -42.6211 -42.6198 -42.6198 -42.6165 -42.6165 -42.6151 -42.6151 -42.6115 -42.6115 -42.6093 -42.6093 -42.6059 -42.6059 -42.6058 -42.6058 -42.6000 -42.6000 -42.5994 -42.5994 -42.5949 -42.5949 -42.5518 -42.5518 -42.5517 -42.5517 -42.5513 -42.5513 -42.5487 -42.5487 -21.5930 -21.5930 -21.5924 -21.5924 -21.5909 -21.5909 -21.5764 -21.5764 -21.5751 -21.5751 -21.5715 -21.5715 -21.5633 -21.5633 -21.5588 -21.5588 -21.5563 -21.5563 -21.5521 -21.5521 -21.5485 -21.5485 -21.5427 -21.5427 -21.5089 -21.5089 -21.5070 -21.5070 -21.4998 -21.4998 -21.4561 -21.4561 -21.1249 -21.1249 -21.1219 -21.1219 -21.1189 -21.1189 -21.1050 -21.1050 -21.1020 -21.1020 -21.1002 -21.1002 -21.0941 -21.0941 -21.0909 -21.0909 -21.0833 -21.0833 -21.0805 -21.0805 -21.0732 -21.0732 -21.0669 -21.0669 -21.0596 -21.0596 -21.0435 -21.0435 -21.0391 -21.0391 -21.0270 -21.0270 -21.0225 -21.0225 -21.0184 -21.0184 -21.0068 -21.0068 -21.0039 -21.0039 -20.9991 -20.9991 -20.9848 -20.9848 -20.9779 -20.9779 -20.9760 -20.9760 -20.9681 -20.9681 -20.9652 -20.9652 -20.9627 -20.9627 -20.9524 -20.9524 -20.9081 -20.9081 -20.9055 -20.9055 -20.8857 -20.8857 -20.8831 -20.8831 2.7654 2.7654 4.3699 4.3699 4.9509 4.9509 4.9631 4.9631 5.1061 5.1061 5.1280 5.1280 5.6574 5.6574 5.6636 5.6636 6.0797 6.0797 6.0867 6.0867 6.0971 6.0971 6.1184 6.1184 6.1212 6.1212 6.1400 6.1400 6.2973 6.2973 6.5070 6.5070 6.9030 6.9030 6.9035 6.9035 6.9120 6.9120 7.1626 7.1626 7.1724 7.1724 7.2223 7.2223 7.2599 7.2599 7.2617 7.2617 7.3190 7.3190 7.3436 7.3436 7.4577 7.4577 7.5341 7.5341 7.6088 7.6088 7.6781 7.6781 7.7156 7.7156 7.7194 7.7194 7.8083 7.8083 7.8278 7.8278 7.8702 7.8702 7.8862 7.8862 7.9271 7.9271 7.9944 7.9944 8.0032 8.0032 8.1128 8.1128 8.1905 8.1905 8.2383 8.2383 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 0.9971 0.9971 0.9940 0.9940 0.8104 0.8104 0.2129 0.2129 0.1913 0.1913 0.0035 0.0035 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.4593 ( 19790 PWs) bands (ev): -42.6308 -42.6308 -42.6238 -42.6238 -42.6236 -42.6236 -42.6197 -42.6197 -42.6137 -42.6137 -42.6122 -42.6122 -42.6070 -42.6070 -42.6056 -42.6056 -42.6026 -42.6026 -42.6001 -42.6001 -42.5993 -42.5993 -42.5967 -42.5967 -42.5520 -42.5520 -42.5509 -42.5509 -42.5508 -42.5508 -42.5496 -42.5496 -21.5916 -21.5916 -21.5901 -21.5901 -21.5869 -21.5869 -21.5819 -21.5819 -21.5777 -21.5777 -21.5752 -21.5752 -21.5656 -21.5656 -21.5628 -21.5628 -21.5569 -21.5569 -21.5503 -21.5503 -21.5468 -21.5468 -21.5430 -21.5430 -21.5089 -21.5089 -21.4936 -21.4936 -21.4917 -21.4917 -21.4703 -21.4703 -21.1207 -21.1207 -21.1173 -21.1173 -21.1119 -21.1119 -21.1081 -21.1081 -21.1061 -21.1061 -21.1022 -21.1022 -21.0971 -21.0971 -21.0927 -21.0927 -21.0882 -21.0882 -21.0840 -21.0840 -21.0753 -21.0753 -21.0715 -21.0715 -21.0534 -21.0534 -21.0447 -21.0447 -21.0352 -21.0352 -21.0259 -21.0259 -21.0188 -21.0188 -21.0117 -21.0117 -21.0063 -21.0063 -21.0004 -21.0004 -20.9983 -20.9983 -20.9852 -20.9852 -20.9816 -20.9816 -20.9748 -20.9748 -20.9717 -20.9717 -20.9661 -20.9661 -20.9635 -20.9635 -20.9554 -20.9554 -20.9038 -20.9038 -20.9007 -20.9007 -20.8906 -20.8906 -20.8873 -20.8873 3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0677 8.0944 8.0944 8.1385 8.1385 8.2297 8.2298 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 0.9998 0.9998 0.9992 0.9992 0.8832 0.8832 0.3335 0.3335 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 k = 0.0000-0.5303-0.3062 ( 19786 PWs) bands (ev): -42.6288 -42.6288 -42.6288 -42.6288 -42.6196 -42.6196 -42.6196 -42.6196 -42.6138 -42.6138 -42.6137 -42.6137 -42.6058 -42.6058 -42.6057 -42.6057 -42.6021 -42.6021 -42.6021 -42.6021 -42.5975 -42.5975 -42.5975 -42.5975 -42.5517 -42.5517 -42.5517 -42.5517 -42.5500 -42.5500 -42.5500 -42.5500 -21.5913 -21.5913 -21.5913 -21.5913 -21.5828 -21.5828 -21.5828 -21.5828 -21.5787 -21.5787 -21.5787 -21.5787 -21.5629 -21.5629 -21.5629 -21.5629 -21.5538 -21.5538 -21.5538 -21.5538 -21.5444 -21.5444 -21.5443 -21.5443 -21.5062 -21.5062 -21.5061 -21.5061 -21.4767 -21.4767 -21.4767 -21.4767 -21.1194 -21.1194 -21.1194 -21.1194 -21.1085 -21.1085 -21.1085 -21.1085 -21.1057 -21.1057 -21.1057 -21.1057 -21.0954 -21.0954 -21.0954 -21.0954 -21.0867 -21.0867 -21.0867 -21.0867 -21.0704 -21.0704 -21.0704 -21.0704 -21.0510 -21.0510 -21.0509 -21.0509 -21.0306 -21.0306 -21.0306 -21.0306 -21.0153 -21.0153 -21.0153 -21.0153 -21.0045 -21.0045 -21.0045 -21.0045 -20.9912 -20.9912 -20.9912 -20.9912 -20.9776 -20.9776 -20.9776 -20.9776 -20.9693 -20.9693 -20.9693 -20.9693 -20.9582 -20.9582 -20.9582 -20.9582 -20.9025 -20.9025 -20.9025 -20.9025 -20.8889 -20.8889 -20.8889 -20.8889 3.4027 3.4027 3.4027 3.4027 4.7723 4.7723 4.7723 4.7723 4.9497 4.9497 4.9497 4.9497 5.9325 5.9325 5.9325 5.9325 5.9385 5.9385 5.9385 5.9385 6.4384 6.4384 6.4384 6.4384 6.4555 6.4555 6.4555 6.4555 6.6844 6.6844 6.6844 6.6844 6.9026 6.9026 6.9026 6.9026 6.9755 6.9755 6.9755 6.9755 6.9813 6.9813 6.9813 6.9813 7.1217 7.1217 7.1217 7.1217 7.1869 7.1869 7.1869 7.1869 7.4705 7.4705 7.4705 7.4705 7.6941 7.6941 7.6941 7.6941 7.7380 7.7380 7.7380 7.7380 7.8100 7.8100 7.8100 7.8100 7.9337 7.9337 7.9337 7.9337 8.0008 8.0008 8.0008 8.0008 8.0350 8.0350 8.0350 8.0350 8.1795 8.1795 8.1795 8.1796 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 0.9999 0.9999 0.9999 0.9999 0.9829 0.9829 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5303 0.0000 ( 19790 PWs) bands (ev): -42.6308 -42.6308 -42.6238 -42.6238 -42.6236 -42.6236 -42.6197 -42.6197 -42.6137 -42.6137 -42.6122 -42.6122 -42.6070 -42.6070 -42.6056 -42.6056 -42.6026 -42.6026 -42.6001 -42.6001 -42.5993 -42.5993 -42.5967 -42.5967 -42.5520 -42.5520 -42.5509 -42.5509 -42.5508 -42.5508 -42.5496 -42.5496 -21.5916 -21.5916 -21.5901 -21.5901 -21.5869 -21.5869 -21.5819 -21.5819 -21.5777 -21.5777 -21.5752 -21.5752 -21.5656 -21.5656 -21.5628 -21.5628 -21.5569 -21.5569 -21.5503 -21.5503 -21.5468 -21.5468 -21.5430 -21.5430 -21.5089 -21.5089 -21.4936 -21.4936 -21.4917 -21.4917 -21.4703 -21.4703 -21.1207 -21.1207 -21.1173 -21.1173 -21.1119 -21.1119 -21.1081 -21.1081 -21.1061 -21.1061 -21.1022 -21.1022 -21.0971 -21.0971 -21.0927 -21.0927 -21.0882 -21.0882 -21.0840 -21.0840 -21.0753 -21.0753 -21.0715 -21.0715 -21.0534 -21.0534 -21.0447 -21.0447 -21.0352 -21.0352 -21.0259 -21.0259 -21.0188 -21.0188 -21.0117 -21.0117 -21.0063 -21.0063 -21.0004 -21.0004 -20.9983 -20.9983 -20.9852 -20.9852 -20.9816 -20.9816 -20.9748 -20.9748 -20.9718 -20.9718 -20.9661 -20.9661 -20.9635 -20.9635 -20.9554 -20.9554 -20.9038 -20.9038 -20.9007 -20.9007 -20.8906 -20.8906 -20.8873 -20.8873 3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0676 8.0944 8.0944 8.1385 8.1385 8.2298 8.2299 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 0.9998 0.9998 0.9992 0.9992 0.8831 0.8831 0.3335 0.3335 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 k = 0.2500 0.0884 0.1531 ( 19802 PWs) bands (ev): -42.6354 -42.6354 -42.6211 -42.6211 -42.6198 -42.6198 -42.6165 -42.6165 -42.6151 -42.6151 -42.6115 -42.6115 -42.6093 -42.6093 -42.6059 -42.6059 -42.6058 -42.6058 -42.6001 -42.6001 -42.5994 -42.5994 -42.5949 -42.5949 -42.5518 -42.5518 -42.5518 -42.5518 -42.5513 -42.5513 -42.5487 -42.5487 -21.5930 -21.5930 -21.5924 -21.5924 -21.5909 -21.5909 -21.5764 -21.5764 -21.5751 -21.5751 -21.5715 -21.5715 -21.5633 -21.5633 -21.5588 -21.5588 -21.5563 -21.5563 -21.5521 -21.5521 -21.5485 -21.5485 -21.5427 -21.5427 -21.5089 -21.5089 -21.5070 -21.5070 -21.4998 -21.4998 -21.4561 -21.4561 -21.1249 -21.1249 -21.1219 -21.1219 -21.1189 -21.1189 -21.1050 -21.1050 -21.1020 -21.1020 -21.1002 -21.1002 -21.0941 -21.0941 -21.0909 -21.0909 -21.0833 -21.0833 -21.0805 -21.0805 -21.0732 -21.0732 -21.0669 -21.0669 -21.0596 -21.0596 -21.0435 -21.0435 -21.0391 -21.0391 -21.0270 -21.0270 -21.0225 -21.0225 -21.0184 -21.0184 -21.0068 -21.0068 -21.0039 -21.0039 -20.9991 -20.9991 -20.9848 -20.9848 -20.9779 -20.9779 -20.9760 -20.9760 -20.9681 -20.9681 -20.9652 -20.9652 -20.9627 -20.9627 -20.9524 -20.9524 -20.9081 -20.9081 -20.9055 -20.9055 -20.8857 -20.8857 -20.8831 -20.8831 2.7654 2.7654 4.3699 4.3699 4.9509 4.9509 4.9631 4.9631 5.1061 5.1061 5.1280 5.1280 5.6574 5.6574 5.6636 5.6636 6.0797 6.0797 6.0867 6.0867 6.0971 6.0971 6.1184 6.1184 6.1212 6.1212 6.1400 6.1400 6.2973 6.2973 6.5070 6.5070 6.9030 6.9030 6.9035 6.9035 6.9120 6.9120 7.1626 7.1626 7.1724 7.1724 7.2223 7.2223 7.2599 7.2599 7.2617 7.2617 7.3190 7.3190 7.3436 7.3436 7.4577 7.4577 7.5341 7.5341 7.6088 7.6088 7.6781 7.6781 7.7156 7.7156 7.7194 7.7194 7.8083 7.8083 7.8278 7.8278 7.8702 7.8702 7.8862 7.8862 7.9271 7.9271 7.9944 7.9944 8.0032 8.0032 8.1128 8.1128 8.1905 8.1905 8.2383 8.2383 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 0.9971 0.9971 0.9940 0.9940 0.8104 0.8104 0.2129 0.2129 0.1913 0.1913 0.0035 0.0035 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 19790 PWs) bands (ev): -42.6308 -42.6308 -42.6238 -42.6238 -42.6236 -42.6236 -42.6197 -42.6197 -42.6137 -42.6137 -42.6122 -42.6122 -42.6070 -42.6070 -42.6056 -42.6056 -42.6026 -42.6026 -42.6001 -42.6001 -42.5993 -42.5993 -42.5967 -42.5967 -42.5520 -42.5520 -42.5509 -42.5509 -42.5508 -42.5508 -42.5496 -42.5496 -21.5916 -21.5916 -21.5901 -21.5901 -21.5869 -21.5869 -21.5819 -21.5819 -21.5777 -21.5777 -21.5752 -21.5752 -21.5656 -21.5656 -21.5628 -21.5628 -21.5569 -21.5569 -21.5503 -21.5503 -21.5468 -21.5468 -21.5430 -21.5430 -21.5089 -21.5089 -21.4936 -21.4936 -21.4917 -21.4917 -21.4703 -21.4703 -21.1207 -21.1207 -21.1173 -21.1173 -21.1119 -21.1119 -21.1081 -21.1081 -21.1061 -21.1061 -21.1022 -21.1022 -21.0971 -21.0971 -21.0927 -21.0927 -21.0882 -21.0882 -21.0840 -21.0840 -21.0753 -21.0753 -21.0715 -21.0715 -21.0534 -21.0534 -21.0447 -21.0447 -21.0352 -21.0352 -21.0259 -21.0259 -21.0188 -21.0188 -21.0117 -21.0117 -21.0063 -21.0063 -21.0004 -21.0004 -20.9983 -20.9983 -20.9852 -20.9852 -20.9816 -20.9816 -20.9748 -20.9748 -20.9718 -20.9718 -20.9661 -20.9661 -20.9635 -20.9635 -20.9554 -20.9554 -20.9038 -20.9038 -20.9007 -20.9007 -20.8906 -20.8906 -20.8873 -20.8873 3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0676 8.0944 8.0944 8.1385 8.1385 8.2298 8.2299 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 0.9998 0.9998 0.9992 0.9992 0.8831 0.8831 0.3335 0.3335 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 k = 0.2500 0.3536 0.3062 ( 19790 PWs) bands (ev): -42.6308 -42.6308 -42.6238 -42.6238 -42.6236 -42.6236 -42.6197 -42.6197 -42.6137 -42.6137 -42.6122 -42.6122 -42.6070 -42.6070 -42.6056 -42.6056 -42.6026 -42.6026 -42.6001 -42.6001 -42.5993 -42.5993 -42.5967 -42.5967 -42.5520 -42.5520 -42.5509 -42.5509 -42.5508 -42.5508 -42.5496 -42.5496 -21.5916 -21.5916 -21.5901 -21.5901 -21.5869 -21.5869 -21.5819 -21.5819 -21.5777 -21.5777 -21.5752 -21.5752 -21.5656 -21.5656 -21.5628 -21.5628 -21.5569 -21.5569 -21.5503 -21.5503 -21.5468 -21.5468 -21.5430 -21.5430 -21.5089 -21.5089 -21.4936 -21.4936 -21.4917 -21.4917 -21.4703 -21.4703 -21.1207 -21.1207 -21.1173 -21.1173 -21.1119 -21.1119 -21.1081 -21.1081 -21.1061 -21.1061 -21.1022 -21.1022 -21.0971 -21.0971 -21.0927 -21.0927 -21.0882 -21.0882 -21.0840 -21.0840 -21.0753 -21.0753 -21.0715 -21.0715 -21.0534 -21.0534 -21.0447 -21.0447 -21.0352 -21.0352 -21.0259 -21.0259 -21.0188 -21.0188 -21.0117 -21.0117 -21.0063 -21.0063 -21.0004 -21.0004 -20.9983 -20.9983 -20.9852 -20.9852 -20.9816 -20.9816 -20.9748 -20.9748 -20.9717 -20.9717 -20.9661 -20.9661 -20.9635 -20.9635 -20.9554 -20.9554 -20.9038 -20.9038 -20.9007 -20.9007 -20.8906 -20.8906 -20.8873 -20.8873 3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0676 8.0944 8.0944 8.1385 8.1385 8.2298 8.2298 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 0.9998 0.9998 0.9992 0.9992 0.8832 0.8832 0.3335 0.3335 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 k = 0.2500 0.3536 0.6124 ( 19812 PWs) bands (ev): -42.6254 -42.6254 -42.6253 -42.6253 -42.6253 -42.6253 -42.6253 -42.6253 -42.6090 -42.6090 -42.6090 -42.6090 -42.6090 -42.6090 -42.6090 -42.6090 -42.5994 -42.5994 -42.5994 -42.5994 -42.5994 -42.5994 -42.5994 -42.5994 -42.5509 -42.5509 -42.5508 -42.5508 -42.5508 -42.5508 -42.5508 -42.5508 -21.5885 -21.5885 -21.5885 -21.5885 -21.5885 -21.5885 -21.5855 -21.5855 -21.5709 -21.5709 -21.5693 -21.5693 -21.5693 -21.5693 -21.5693 -21.5693 -21.5528 -21.5528 -21.5528 -21.5528 -21.5528 -21.5528 -21.5496 -21.5496 -21.4911 -21.4911 -21.4882 -21.4882 -21.4882 -21.4882 -21.4882 -21.4882 -21.1151 -21.1151 -21.1121 -21.1121 -21.1121 -21.1121 -21.1121 -21.1121 -21.1001 -21.1001 -21.0992 -21.0992 -21.0967 -21.0967 -21.0966 -21.0966 -21.0966 -21.0966 -21.0837 -21.0837 -21.0837 -21.0837 -21.0837 -21.0837 -21.0407 -21.0407 -21.0407 -21.0407 -21.0407 -21.0407 -21.0136 -21.0136 -21.0103 -21.0103 -21.0102 -21.0102 -21.0102 -21.0102 -21.0062 -21.0062 -20.9988 -20.9988 -20.9819 -20.9819 -20.9819 -20.9819 -20.9819 -20.9819 -20.9676 -20.9676 -20.9676 -20.9676 -20.9676 -20.9676 -20.9607 -20.9607 -20.8954 -20.8954 -20.8944 -20.8944 -20.8944 -20.8944 -20.8944 -20.8944 3.7934 3.7934 3.7935 3.7935 3.7935 3.7935 3.7935 3.7935 6.1312 6.1312 6.1331 6.1331 6.1331 6.1331 6.1331 6.1331 6.1612 6.1612 6.1612 6.1612 6.1612 6.1612 6.1618 6.1618 6.1866 6.1866 6.1866 6.1866 6.1866 6.1866 6.1880 6.1880 6.9597 6.9597 6.9597 6.9597 6.9597 6.9597 6.9613 6.9613 7.0161 7.0161 7.0181 7.0181 7.0181 7.0181 7.0181 7.0181 7.2816 7.2816 7.2827 7.2827 7.2827 7.2827 7.2827 7.2827 7.7601 7.7601 7.7601 7.7601 7.7601 7.7601 7.7601 7.7601 7.8665 7.8665 7.8665 7.8665 7.8665 7.8665 7.8677 7.8677 8.0001 8.0001 8.0001 8.0001 8.0001 8.0002 8.0008 8.0008 8.1740 8.1746 8.1751 8.1751 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 0.0519 0.0519 0.0480 0.0480 0.0480 0.0480 0.0480 0.0480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3536-0.0000 ( 19805 PWs) bands (ev): -42.6330 -42.6330 -42.6210 -42.6210 -42.6200 -42.6200 -42.6187 -42.6187 -42.6186 -42.6186 -42.6128 -42.6128 -42.6074 -42.6074 -42.6046 -42.6046 -42.6029 -42.6029 -42.6009 -42.6009 -42.5993 -42.5993 -42.5957 -42.5957 -42.5525 -42.5525 -42.5509 -42.5509 -42.5509 -42.5509 -42.5490 -42.5490 -21.5924 -21.5924 -21.5920 -21.5920 -21.5873 -21.5873 -21.5816 -21.5816 -21.5768 -21.5768 -21.5737 -21.5737 -21.5675 -21.5675 -21.5647 -21.5647 -21.5586 -21.5586 -21.5491 -21.5491 -21.5403 -21.5403 -21.5344 -21.5344 -21.5166 -21.5166 -21.4988 -21.4988 -21.4964 -21.4964 -21.4633 -21.4633 -21.1223 -21.1223 -21.1217 -21.1217 -21.1128 -21.1128 -21.1096 -21.1096 -21.1075 -21.1075 -21.1025 -21.1025 -21.0960 -21.0960 -21.0855 -21.0855 -21.0828 -21.0828 -21.0789 -21.0789 -21.0727 -21.0727 -21.0674 -21.0674 -21.0581 -21.0581 -21.0476 -21.0476 -21.0419 -21.0419 -21.0276 -21.0276 -21.0238 -21.0238 -21.0131 -21.0131 -21.0064 -21.0064 -20.9998 -20.9998 -20.9989 -20.9989 -20.9827 -20.9827 -20.9788 -20.9788 -20.9771 -20.9771 -20.9703 -20.9703 -20.9657 -20.9657 -20.9624 -20.9624 -20.9509 -20.9509 -20.9090 -20.9090 -20.9029 -20.9029 -20.8899 -20.8899 -20.8840 -20.8840 2.9831 2.9831 4.5158 4.5158 4.5227 4.5227 4.5730 4.5730 4.5750 4.5750 5.5868 5.5868 5.6121 5.6121 5.6550 5.6550 5.6766 5.6766 5.6902 5.6902 6.4099 6.4099 6.4393 6.4393 6.5581 6.5581 6.5788 6.5788 6.5899 6.5899 6.5988 6.5988 6.9256 6.9256 6.9764 6.9764 6.9840 6.9840 7.1280 7.1280 7.2370 7.2370 7.2585 7.2585 7.2652 7.2652 7.2850 7.2850 7.2878 7.2878 7.3056 7.3056 7.3135 7.3135 7.4234 7.4234 7.5210 7.5210 7.5868 7.5868 7.6065 7.6065 7.7182 7.7182 7.7331 7.7331 7.7454 7.7454 7.8014 7.8014 7.8325 7.8325 8.0429 8.0429 8.1088 8.1088 8.1673 8.1673 8.2574 8.2574 8.2823 8.2823 8.2917 8.2917 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 0.9998 0.9998 0.5914 0.5914 0.2306 0.2306 0.1542 0.1542 0.0410 0.0410 0.0335 0.0335 0.0093 0.0093 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 19790 PWs) bands (ev): -42.6308 -42.6308 -42.6238 -42.6238 -42.6236 -42.6236 -42.6197 -42.6197 -42.6136 -42.6136 -42.6122 -42.6122 -42.6070 -42.6070 -42.6056 -42.6056 -42.6026 -42.6026 -42.6001 -42.6001 -42.5993 -42.5993 -42.5967 -42.5967 -42.5520 -42.5520 -42.5509 -42.5509 -42.5508 -42.5508 -42.5496 -42.5496 -21.5916 -21.5916 -21.5901 -21.5901 -21.5869 -21.5869 -21.5819 -21.5819 -21.5777 -21.5777 -21.5752 -21.5752 -21.5656 -21.5656 -21.5628 -21.5628 -21.5569 -21.5569 -21.5503 -21.5503 -21.5468 -21.5468 -21.5430 -21.5430 -21.5089 -21.5089 -21.4936 -21.4936 -21.4917 -21.4917 -21.4703 -21.4703 -21.1207 -21.1207 -21.1173 -21.1173 -21.1119 -21.1119 -21.1081 -21.1081 -21.1061 -21.1061 -21.1022 -21.1022 -21.0971 -21.0971 -21.0927 -21.0927 -21.0882 -21.0882 -21.0840 -21.0840 -21.0753 -21.0753 -21.0715 -21.0715 -21.0534 -21.0534 -21.0447 -21.0447 -21.0352 -21.0352 -21.0259 -21.0259 -21.0188 -21.0188 -21.0117 -21.0117 -21.0063 -21.0063 -21.0004 -21.0004 -20.9983 -20.9983 -20.9852 -20.9852 -20.9816 -20.9816 -20.9748 -20.9748 -20.9718 -20.9718 -20.9661 -20.9661 -20.9635 -20.9635 -20.9554 -20.9554 -20.9038 -20.9038 -20.9007 -20.9007 -20.8906 -20.8906 -20.8873 -20.8873 3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0676 8.0944 8.0944 8.1385 8.1385 8.2297 8.2298 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 0.9998 0.9998 0.9992 0.9992 0.8831 0.8831 0.3335 0.3335 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 k = 0.2500-0.4419-0.7655 ( 19786 PWs) bands (ev): -42.6268 -42.6268 -42.6268 -42.6268 -42.6208 -42.6208 -42.6208 -42.6208 -42.6162 -42.6162 -42.6162 -42.6162 -42.6044 -42.6044 -42.6041 -42.6041 -42.6025 -42.6025 -42.6003 -42.6003 -42.5983 -42.5983 -42.5980 -42.5980 -42.5528 -42.5528 -42.5505 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5.4633 5.4982 5.4982 5.9443 5.9443 5.9666 5.9666 6.5926 6.5926 6.5948 6.5948 6.7237 6.7237 6.7308 6.7308 6.8227 6.8227 6.8367 6.8367 6.9510 6.9510 6.9638 6.9638 7.0822 7.0822 7.0858 7.0858 7.1339 7.1339 7.1421 7.1421 7.1881 7.1881 7.2291 7.2291 7.2365 7.2365 7.2691 7.2691 7.4480 7.4480 7.4703 7.4703 7.5528 7.5528 7.6441 7.6441 7.6862 7.6862 7.6958 7.6958 7.7017 7.7017 7.7703 7.7703 7.7716 7.7716 7.7946 7.7946 7.8575 7.8575 7.9633 7.9633 8.1757 8.1757 8.2190 8.2190 8.2843 8.2844 8.3223 8.3224 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 0.9996 0.9996 0.9994 0.9994 0.9814 0.9814 0.7211 0.7211 0.6008 0.6008 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1768 0.0000 ( 19802 PWs) bands (ev): -42.6354 -42.6354 -42.6211 -42.6211 -42.6198 -42.6198 -42.6165 -42.6165 -42.6151 -42.6151 -42.6115 -42.6115 -42.6093 -42.6093 -42.6059 -42.6059 -42.6058 -42.6058 -42.6000 -42.6000 -42.5994 -42.5994 -42.5949 -42.5949 -42.5518 -42.5518 -42.5518 -42.5518 -42.5513 -42.5513 -42.5487 -42.5487 -21.5930 -21.5930 -21.5924 -21.5924 -21.5909 -21.5909 -21.5764 -21.5764 -21.5751 -21.5751 -21.5715 -21.5715 -21.5633 -21.5633 -21.5588 -21.5588 -21.5563 -21.5563 -21.5521 -21.5521 -21.5485 -21.5485 -21.5427 -21.5427 -21.5089 -21.5089 -21.5070 -21.5070 -21.4998 -21.4998 -21.4561 -21.4561 -21.1249 -21.1249 -21.1219 -21.1219 -21.1189 -21.1189 -21.1050 -21.1050 -21.1020 -21.1020 -21.1002 -21.1002 -21.0941 -21.0941 -21.0909 -21.0909 -21.0833 -21.0833 -21.0805 -21.0805 -21.0732 -21.0732 -21.0669 -21.0669 -21.0596 -21.0596 -21.0435 -21.0435 -21.0391 -21.0391 -21.0270 -21.0270 -21.0225 -21.0225 -21.0184 -21.0184 -21.0068 -21.0068 -21.0039 -21.0039 -20.9991 -20.9991 -20.9848 -20.9848 -20.9779 -20.9779 -20.9760 -20.9760 -20.9681 -20.9681 -20.9652 -20.9652 -20.9627 -20.9627 -20.9524 -20.9524 -20.9081 -20.9081 -20.9055 -20.9055 -20.8857 -20.8857 -20.8831 -20.8831 2.7654 2.7654 4.3699 4.3699 4.9509 4.9509 4.9631 4.9631 5.1061 5.1061 5.1280 5.1280 5.6574 5.6574 5.6636 5.6636 6.0797 6.0797 6.0867 6.0867 6.0971 6.0971 6.1184 6.1184 6.1212 6.1212 6.1400 6.1400 6.2973 6.2973 6.5070 6.5070 6.9030 6.9030 6.9035 6.9035 6.9120 6.9120 7.1626 7.1626 7.1724 7.1724 7.2223 7.2223 7.2599 7.2599 7.2617 7.2617 7.3190 7.3190 7.3436 7.3436 7.4577 7.4577 7.5341 7.5341 7.6088 7.6088 7.6781 7.6781 7.7156 7.7156 7.7194 7.7194 7.8082 7.8082 7.8278 7.8278 7.8702 7.8702 7.8862 7.8862 7.9271 7.9271 7.9944 7.9944 8.0032 8.0032 8.1128 8.1128 8.1905 8.1905 8.2383 8.2383 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 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0.9940 0.8104 0.8104 0.2130 0.2130 0.1914 0.1914 0.0035 0.0035 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 19805 PWs) bands (ev): -42.6330 -42.6330 -42.6210 -42.6210 -42.6200 -42.6200 -42.6187 -42.6187 -42.6186 -42.6186 -42.6128 -42.6128 -42.6074 -42.6074 -42.6046 -42.6046 -42.6029 -42.6029 -42.6009 -42.6009 -42.5993 -42.5993 -42.5957 -42.5957 -42.5525 -42.5525 -42.5509 -42.5509 -42.5509 -42.5509 -42.5490 -42.5490 -21.5924 -21.5924 -21.5920 -21.5920 -21.5873 -21.5873 -21.5816 -21.5816 -21.5768 -21.5768 -21.5737 -21.5737 -21.5675 -21.5675 -21.5647 -21.5647 -21.5586 -21.5586 -21.5491 -21.5491 -21.5403 -21.5403 -21.5344 -21.5344 -21.5166 -21.5166 -21.4988 -21.4988 -21.4964 -21.4964 -21.4633 -21.4633 -21.1223 -21.1223 -21.1217 -21.1217 -21.1128 -21.1128 -21.1096 -21.1096 -21.1075 -21.1075 -21.1025 -21.1025 -21.0961 -21.0961 -21.0855 -21.0855 -21.0828 -21.0828 -21.0789 -21.0789 -21.0727 -21.0727 -21.0674 -21.0674 -21.0581 -21.0581 -21.0476 -21.0476 -21.0419 -21.0419 -21.0276 -21.0276 -21.0238 -21.0238 -21.0131 -21.0131 -21.0064 -21.0064 -20.9998 -20.9998 -20.9989 -20.9989 -20.9827 -20.9827 -20.9788 -20.9788 -20.9771 -20.9771 -20.9703 -20.9703 -20.9657 -20.9657 -20.9624 -20.9624 -20.9509 -20.9509 -20.9090 -20.9090 -20.9029 -20.9029 -20.8899 -20.8899 -20.8840 -20.8840 2.9831 2.9831 4.5158 4.5158 4.5228 4.5228 4.5730 4.5730 4.5750 4.5750 5.5868 5.5868 5.6121 5.6121 5.6550 5.6550 5.6766 5.6766 5.6902 5.6902 6.4099 6.4099 6.4393 6.4393 6.5581 6.5581 6.5788 6.5788 6.5899 6.5899 6.5988 6.5988 6.9256 6.9256 6.9764 6.9764 6.9840 6.9840 7.1280 7.1280 7.2370 7.2370 7.2585 7.2585 7.2652 7.2652 7.2850 7.2850 7.2878 7.2878 7.3056 7.3056 7.3135 7.3135 7.4234 7.4234 7.5210 7.5210 7.5868 7.5868 7.6065 7.6065 7.7182 7.7182 7.7331 7.7331 7.7454 7.7454 7.8014 7.8014 7.8325 7.8325 8.0429 8.0429 8.1088 8.1088 8.1673 8.1673 8.2574 8.2574 8.2823 8.2824 8.2918 8.2918 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 0.9998 0.9998 0.5914 0.5914 0.2305 0.2305 0.1541 0.1541 0.0410 0.0410 0.0335 0.0335 0.0093 0.0093 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 19786 PWs) bands (ev): -42.6268 -42.6268 -42.6268 -42.6268 -42.6208 -42.6208 -42.6208 -42.6208 -42.6162 -42.6162 -42.6162 -42.6162 -42.6044 -42.6044 -42.6041 -42.6041 -42.6025 -42.6025 -42.6003 -42.6003 -42.5983 -42.5983 -42.5980 -42.5980 -42.5528 -42.5528 -42.5505 -42.5505 -42.5500 -42.5500 -42.5499 -42.5499 -21.5906 -21.5906 -21.5901 -21.5901 -21.5858 -21.5858 -21.5832 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6.8227 6.8227 6.8367 6.8367 6.9510 6.9510 6.9638 6.9638 7.0822 7.0822 7.0858 7.0858 7.1339 7.1339 7.1421 7.1421 7.1881 7.1881 7.2291 7.2291 7.2365 7.2365 7.2691 7.2691 7.4480 7.4480 7.4703 7.4703 7.5528 7.5528 7.6441 7.6441 7.6862 7.6862 7.6958 7.6958 7.7017 7.7017 7.7703 7.7703 7.7716 7.7716 7.7946 7.7946 7.8575 7.8575 7.9633 7.9633 8.1757 8.1757 8.2190 8.2190 8.2843 8.2843 8.3224 8.3224 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 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-21.4809 -21.4809 -21.1191 -21.1191 -21.1184 -21.1184 -21.1150 -21.1150 -21.1113 -21.1113 -21.1090 -21.1090 -21.1007 -21.1007 -21.0957 -21.0957 -21.0894 -21.0894 -21.0821 -21.0821 -21.0775 -21.0775 -21.0731 -21.0731 -21.0657 -21.0657 -21.0603 -21.0603 -21.0506 -21.0506 -21.0415 -21.0415 -21.0277 -21.0277 -21.0222 -21.0222 -21.0196 -21.0196 -20.9991 -20.9991 -20.9941 -20.9941 -20.9930 -20.9930 -20.9842 -20.9842 -20.9803 -20.9803 -20.9755 -20.9755 -20.9736 -20.9736 -20.9681 -20.9681 -20.9654 -20.9654 -20.9496 -20.9496 -20.9065 -20.9065 -20.9048 -20.9048 -20.8894 -20.8894 -20.8873 -20.8873 3.6068 3.6068 3.6069 3.6069 4.3373 4.3373 4.3938 4.3938 5.0148 5.0148 5.0162 5.0162 5.4633 5.4633 5.4982 5.4982 5.9443 5.9443 5.9666 5.9666 6.5926 6.5926 6.5948 6.5948 6.7237 6.7237 6.7308 6.7308 6.8226 6.8226 6.8367 6.8367 6.9510 6.9510 6.9638 6.9638 7.0822 7.0822 7.0858 7.0858 7.1339 7.1339 7.1421 7.1421 7.1881 7.1881 7.2291 7.2291 7.2365 7.2365 7.2691 7.2691 7.4480 7.4480 7.4703 7.4703 7.5528 7.5528 7.6441 7.6441 7.6862 7.6862 7.6958 7.6958 7.7017 7.7017 7.7703 7.7703 7.7716 7.7716 7.7946 7.7946 7.8575 7.8575 7.9633 7.9633 8.1757 8.1757 8.2190 8.2190 8.2843 8.2844 8.3224 8.3225 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 0.9996 0.9996 0.9994 0.9994 0.9814 0.9814 0.7211 0.7211 0.6008 0.6008 0.1207 0.1207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7071-1.2247 ( 19746 PWs) bands (ev): -42.6219 -42.6219 -42.6219 -42.6219 -42.6219 -42.6219 -42.6217 -42.6217 -42.6217 -42.6217 -42.6217 -42.6217 -42.6023 -42.6023 -42.6023 -42.6023 -42.6023 -42.6023 -42.5993 -42.5993 -42.5993 -42.5993 -42.5993 -42.5993 -42.5532 -42.5532 -42.5500 -42.5500 -42.5499 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5.7798 5.7798 5.7798 5.7804 5.7804 6.7719 6.7719 6.7719 6.7719 6.7725 6.7725 6.7995 6.7995 6.7995 6.7995 6.8007 6.8007 7.1406 7.1406 7.1424 7.1424 7.1424 7.1424 7.2221 7.2221 7.2221 7.2221 7.2225 7.2225 7.2757 7.2757 7.4120 7.4120 7.4120 7.4120 7.4459 7.4459 7.4459 7.4459 7.4835 7.4835 7.4857 7.4857 7.4857 7.4857 7.6762 7.6762 7.6781 7.6781 7.6781 7.6781 7.7007 7.7007 7.7007 7.7007 7.7009 7.7009 7.7772 7.7772 7.7994 7.7994 8.2835 8.2835 8.2837 8.2838 8.2910 8.2911 8.4178 8.4178 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 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0.0000-0.2652 0.1531 ( 19802 PWs) bands (ev): -42.6354 -42.6354 -42.6211 -42.6211 -42.6198 -42.6198 -42.6165 -42.6165 -42.6151 -42.6151 -42.6115 -42.6115 -42.6093 -42.6093 -42.6059 -42.6059 -42.6058 -42.6058 -42.6001 -42.6001 -42.5994 -42.5994 -42.5949 -42.5949 -42.5518 -42.5518 -42.5518 -42.5518 -42.5513 -42.5513 -42.5487 -42.5487 -21.5930 -21.5930 -21.5924 -21.5924 -21.5909 -21.5909 -21.5764 -21.5764 -21.5751 -21.5751 -21.5715 -21.5715 -21.5633 -21.5633 -21.5588 -21.5588 -21.5563 -21.5563 -21.5521 -21.5521 -21.5485 -21.5485 -21.5427 -21.5427 -21.5089 -21.5089 -21.5070 -21.5070 -21.4998 -21.4998 -21.4561 -21.4561 -21.1249 -21.1249 -21.1219 -21.1219 -21.1189 -21.1189 -21.1050 -21.1050 -21.1020 -21.1020 -21.1002 -21.1002 -21.0941 -21.0941 -21.0909 -21.0909 -21.0833 -21.0833 -21.0805 -21.0805 -21.0732 -21.0732 -21.0669 -21.0669 -21.0596 -21.0596 -21.0435 -21.0435 -21.0391 -21.0391 -21.0270 -21.0270 -21.0225 -21.0225 -21.0184 -21.0184 -21.0068 -21.0068 -21.0039 -21.0039 -20.9991 -20.9991 -20.9848 -20.9848 -20.9779 -20.9779 -20.9760 -20.9760 -20.9681 -20.9681 -20.9652 -20.9652 -20.9627 -20.9627 -20.9524 -20.9524 -20.9081 -20.9081 -20.9055 -20.9055 -20.8857 -20.8857 -20.8831 -20.8831 2.7654 2.7654 4.3699 4.3699 4.9509 4.9509 4.9631 4.9631 5.1061 5.1061 5.1280 5.1280 5.6574 5.6574 5.6636 5.6636 6.0797 6.0797 6.0867 6.0867 6.0971 6.0971 6.1184 6.1184 6.1212 6.1212 6.1400 6.1400 6.2973 6.2973 6.5070 6.5070 6.9030 6.9030 6.9035 6.9035 6.9120 6.9120 7.1625 7.1625 7.1724 7.1724 7.2223 7.2223 7.2599 7.2599 7.2617 7.2617 7.3190 7.3190 7.3436 7.3436 7.4577 7.4577 7.5341 7.5341 7.6088 7.6088 7.6781 7.6781 7.7156 7.7156 7.7194 7.7194 7.8083 7.8083 7.8278 7.8278 7.8702 7.8702 7.8862 7.8862 7.9271 7.9271 7.9944 7.9944 8.0032 8.0032 8.1128 8.1128 8.1905 8.1905 8.2383 8.2383 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 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7.9721 7.9721 8.0625 8.0625 8.0676 8.0676 8.0944 8.0944 8.1384 8.1384 8.2298 8.2299 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 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-21.0753 -21.0753 -21.0715 -21.0715 -21.0534 -21.0534 -21.0447 -21.0447 -21.0352 -21.0352 -21.0259 -21.0259 -21.0188 -21.0188 -21.0117 -21.0117 -21.0063 -21.0063 -21.0004 -21.0004 -20.9983 -20.9983 -20.9852 -20.9852 -20.9816 -20.9816 -20.9748 -20.9748 -20.9717 -20.9717 -20.9661 -20.9661 -20.9635 -20.9635 -20.9554 -20.9554 -20.9038 -20.9038 -20.9007 -20.9007 -20.8906 -20.8906 -20.8873 -20.8873 3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0676 8.0944 8.0944 8.1385 8.1385 8.2297 8.2298 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 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3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0677 8.0944 8.0944 8.1385 8.1385 8.2297 8.2298 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 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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 k =-0.2500 0.4419-0.7655 ( 19786 PWs) bands (ev): -42.6268 -42.6268 -42.6268 -42.6268 -42.6208 -42.6208 -42.6207 -42.6207 -42.6163 -42.6163 -42.6162 -42.6162 -42.6044 -42.6044 -42.6041 -42.6041 -42.6025 -42.6025 -42.6003 -42.6003 -42.5983 -42.5983 -42.5980 -42.5980 -42.5528 -42.5528 -42.5505 -42.5505 -42.5500 -42.5500 -42.5499 -42.5499 -21.5906 -21.5906 -21.5901 -21.5901 -21.5858 -21.5858 -21.5832 -21.5832 -21.5814 -21.5814 -21.5781 -21.5781 -21.5689 -21.5689 -21.5671 -21.5671 -21.5628 -21.5628 -21.5403 -21.5403 -21.5367 -21.5367 -21.5330 -21.5330 -21.5191 -21.5191 -21.4936 -21.4936 -21.4823 -21.4823 -21.4809 -21.4809 -21.1191 -21.1191 -21.1184 -21.1184 -21.1150 -21.1150 -21.1113 -21.1113 -21.1090 -21.1090 -21.1007 -21.1007 -21.0957 -21.0957 -21.0894 -21.0894 -21.0821 -21.0821 -21.0775 -21.0775 -21.0731 -21.0731 -21.0657 -21.0657 -21.0603 -21.0603 -21.0506 -21.0506 -21.0415 -21.0415 -21.0277 -21.0277 -21.0222 -21.0222 -21.0196 -21.0196 -20.9991 -20.9991 -20.9941 -20.9941 -20.9930 -20.9930 -20.9842 -20.9842 -20.9803 -20.9803 -20.9755 -20.9755 -20.9736 -20.9736 -20.9681 -20.9681 -20.9654 -20.9654 -20.9496 -20.9496 -20.9065 -20.9065 -20.9048 -20.9048 -20.8894 -20.8894 -20.8873 -20.8873 3.6068 3.6068 3.6069 3.6069 4.3373 4.3373 4.3938 4.3938 5.0148 5.0148 5.0162 5.0162 5.4633 5.4633 5.4982 5.4982 5.9443 5.9443 5.9666 5.9666 6.5926 6.5926 6.5948 6.5948 6.7237 6.7237 6.7308 6.7308 6.8226 6.8226 6.8367 6.8367 6.9510 6.9510 6.9638 6.9638 7.0822 7.0822 7.0858 7.0858 7.1339 7.1339 7.1421 7.1421 7.1881 7.1881 7.2291 7.2291 7.2365 7.2365 7.2691 7.2691 7.4480 7.4480 7.4703 7.4703 7.5528 7.5528 7.6441 7.6441 7.6862 7.6862 7.6958 7.6958 7.7017 7.7017 7.7703 7.7703 7.7716 7.7716 7.7946 7.7946 7.8575 7.8575 7.9633 7.9633 8.1757 8.1757 8.2190 8.2191 8.2843 8.2844 8.3224 8.3225 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 0.9996 0.9996 0.9994 0.9994 0.9814 0.9814 0.7210 0.7210 0.6008 0.6008 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1768 0.3062 ( 19805 PWs) bands (ev): -42.6330 -42.6330 -42.6210 -42.6210 -42.6200 -42.6200 -42.6187 -42.6187 -42.6186 -42.6186 -42.6129 -42.6129 -42.6074 -42.6074 -42.6046 -42.6046 -42.6029 -42.6029 -42.6009 -42.6009 -42.5993 -42.5993 -42.5957 -42.5957 -42.5525 -42.5525 -42.5509 -42.5509 -42.5509 -42.5509 -42.5490 -42.5490 -21.5924 -21.5924 -21.5920 -21.5920 -21.5873 -21.5873 -21.5816 -21.5816 -21.5768 -21.5768 -21.5737 -21.5737 -21.5676 -21.5676 -21.5647 -21.5647 -21.5586 -21.5586 -21.5491 -21.5491 -21.5403 -21.5403 -21.5344 -21.5344 -21.5166 -21.5166 -21.4988 -21.4988 -21.4964 -21.4964 -21.4633 -21.4633 -21.1223 -21.1223 -21.1217 -21.1217 -21.1128 -21.1128 -21.1096 -21.1096 -21.1075 -21.1075 -21.1025 -21.1025 -21.0960 -21.0960 -21.0855 -21.0855 -21.0828 -21.0828 -21.0789 -21.0789 -21.0727 -21.0727 -21.0674 -21.0674 -21.0581 -21.0581 -21.0476 -21.0476 -21.0419 -21.0419 -21.0276 -21.0276 -21.0238 -21.0238 -21.0130 -21.0130 -21.0064 -21.0064 -20.9998 -20.9998 -20.9989 -20.9989 -20.9827 -20.9827 -20.9788 -20.9788 -20.9771 -20.9771 -20.9703 -20.9703 -20.9657 -20.9657 -20.9624 -20.9624 -20.9509 -20.9509 -20.9090 -20.9090 -20.9029 -20.9029 -20.8899 -20.8899 -20.8840 -20.8840 2.9831 2.9831 4.5158 4.5158 4.5228 4.5228 4.5730 4.5730 4.5750 4.5750 5.5868 5.5868 5.6121 5.6121 5.6550 5.6550 5.6766 5.6766 5.6902 5.6902 6.4099 6.4099 6.4393 6.4393 6.5581 6.5581 6.5788 6.5788 6.5899 6.5899 6.5988 6.5988 6.9256 6.9256 6.9764 6.9764 6.9840 6.9840 7.1280 7.1280 7.2370 7.2370 7.2585 7.2585 7.2652 7.2652 7.2850 7.2850 7.2878 7.2878 7.3056 7.3056 7.3135 7.3135 7.4234 7.4234 7.5210 7.5210 7.5868 7.5868 7.6065 7.6065 7.7182 7.7182 7.7331 7.7331 7.7454 7.7454 7.8014 7.8014 7.8325 7.8325 8.0429 8.0429 8.1088 8.1088 8.1673 8.1673 8.2574 8.2574 8.2822 8.2822 8.2917 8.2917 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 0.9998 0.9998 0.5914 0.5914 0.2306 0.2306 0.1541 0.1541 0.0410 0.0410 0.0335 0.0335 0.0093 0.0093 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1768-0.3062 ( 19786 PWs) bands (ev): -42.6288 -42.6288 -42.6288 -42.6288 -42.6196 -42.6196 -42.6196 -42.6196 -42.6138 -42.6138 -42.6137 -42.6137 -42.6058 -42.6058 -42.6057 -42.6057 -42.6022 -42.6022 -42.6021 -42.6021 -42.5975 -42.5975 -42.5975 -42.5975 -42.5517 -42.5517 -42.5517 -42.5517 -42.5500 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5.9325 5.9385 5.9385 5.9385 5.9385 6.4384 6.4384 6.4384 6.4384 6.4555 6.4555 6.4555 6.4555 6.6844 6.6844 6.6844 6.6844 6.9026 6.9026 6.9026 6.9026 6.9755 6.9755 6.9755 6.9755 6.9813 6.9813 6.9813 6.9813 7.1217 7.1217 7.1217 7.1217 7.1869 7.1869 7.1869 7.1869 7.4705 7.4705 7.4705 7.4705 7.6941 7.6941 7.6941 7.6941 7.7380 7.7380 7.7380 7.7380 7.8100 7.8100 7.8100 7.8100 7.9337 7.9337 7.9337 7.9337 8.0008 8.0008 8.0008 8.0008 8.0350 8.0350 8.0350 8.0350 8.1794 8.1795 8.1795 8.1795 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 0.9999 0.9999 0.9999 0.9999 0.9829 0.9829 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000-0.0884-0.1531 ( 19790 PWs) bands (ev): -42.6308 -42.6308 -42.6238 -42.6238 -42.6236 -42.6236 -42.6197 -42.6197 -42.6137 -42.6137 -42.6122 -42.6122 -42.6070 -42.6070 -42.6056 -42.6056 -42.6026 -42.6026 -42.6001 -42.6001 -42.5993 -42.5993 -42.5967 -42.5967 -42.5520 -42.5520 -42.5509 -42.5509 -42.5508 -42.5508 -42.5496 -42.5496 -21.5916 -21.5916 -21.5901 -21.5901 -21.5869 -21.5869 -21.5819 -21.5819 -21.5777 -21.5777 -21.5752 -21.5752 -21.5656 -21.5656 -21.5628 -21.5628 -21.5569 -21.5569 -21.5503 -21.5503 -21.5468 -21.5468 -21.5430 -21.5430 -21.5090 -21.5090 -21.4936 -21.4936 -21.4917 -21.4917 -21.4703 -21.4703 -21.1207 -21.1207 -21.1173 -21.1173 -21.1119 -21.1119 -21.1081 -21.1081 -21.1061 -21.1061 -21.1022 -21.1022 -21.0971 -21.0971 -21.0927 -21.0927 -21.0882 -21.0882 -21.0840 -21.0840 -21.0753 -21.0753 -21.0715 -21.0715 -21.0534 -21.0534 -21.0447 -21.0447 -21.0352 -21.0352 -21.0259 -21.0259 -21.0188 -21.0188 -21.0117 -21.0117 -21.0063 -21.0063 -21.0004 -21.0004 -20.9983 -20.9983 -20.9852 -20.9852 -20.9816 -20.9816 -20.9748 -20.9748 -20.9717 -20.9717 -20.9661 -20.9661 -20.9635 -20.9635 -20.9554 -20.9554 -20.9038 -20.9038 -20.9007 -20.9007 -20.8906 -20.8906 -20.8873 -20.8873 3.1943 3.1943 3.9907 3.9907 3.9936 3.9936 4.6648 4.6648 5.3405 5.3405 5.3574 5.3574 5.7641 5.7641 5.8034 5.8034 5.8285 5.8285 6.2894 6.2894 6.2948 6.2948 6.2976 6.2976 6.3812 6.3812 6.4026 6.4026 6.7329 6.7329 6.8027 6.8027 6.8579 6.8579 6.8706 6.8706 6.9590 6.9590 6.9841 6.9841 7.0200 7.0200 7.0370 7.0370 7.1279 7.1279 7.1458 7.1458 7.2145 7.2145 7.2515 7.2515 7.3764 7.3764 7.4895 7.4895 7.6575 7.6575 7.6963 7.6963 7.7102 7.7102 7.7510 7.7510 7.7756 7.7756 7.8441 7.8441 7.8581 7.8581 7.8860 7.8860 7.9721 7.9721 8.0625 8.0625 8.0676 8.0676 8.0944 8.0944 8.1385 8.1385 8.2297 8.2298 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 0.9998 0.9998 0.9992 0.9992 0.8831 0.8831 0.3335 0.3335 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 k = 0.5000-0.0884-0.7655 ( 19786 PWs) bands (ev): -42.6268 -42.6268 -42.6268 -42.6268 -42.6208 -42.6208 -42.6208 -42.6208 -42.6162 -42.6162 -42.6162 -42.6162 -42.6044 -42.6044 -42.6041 -42.6041 -42.6025 -42.6025 -42.6003 -42.6003 -42.5983 -42.5983 -42.5980 -42.5980 -42.5528 -42.5528 -42.5505 -42.5505 -42.5500 -42.5500 -42.5499 -42.5499 -21.5906 -21.5906 -21.5901 -21.5901 -21.5859 -21.5859 -21.5832 -21.5832 -21.5814 -21.5814 -21.5781 -21.5781 -21.5689 -21.5689 -21.5671 -21.5671 -21.5628 -21.5628 -21.5403 -21.5403 -21.5367 -21.5367 -21.5330 -21.5330 -21.5191 -21.5191 -21.4936 -21.4936 -21.4823 -21.4823 -21.4809 -21.4809 -21.1191 -21.1191 -21.1184 -21.1184 -21.1150 -21.1150 -21.1113 -21.1113 -21.1090 -21.1090 -21.1007 -21.1007 -21.0957 -21.0957 -21.0894 -21.0894 -21.0821 -21.0821 -21.0775 -21.0775 -21.0731 -21.0731 -21.0657 -21.0657 -21.0603 -21.0603 -21.0506 -21.0506 -21.0415 -21.0415 -21.0277 -21.0277 -21.0222 -21.0222 -21.0196 -21.0196 -20.9991 -20.9991 -20.9941 -20.9941 -20.9930 -20.9930 -20.9842 -20.9842 -20.9803 -20.9803 -20.9755 -20.9755 -20.9736 -20.9736 -20.9681 -20.9681 -20.9653 -20.9653 -20.9496 -20.9496 -20.9065 -20.9065 -20.9048 -20.9048 -20.8894 -20.8894 -20.8873 -20.8873 3.6068 3.6068 3.6069 3.6069 4.3373 4.3373 4.3938 4.3938 5.0148 5.0148 5.0162 5.0162 5.4633 5.4633 5.4982 5.4982 5.9443 5.9443 5.9666 5.9666 6.5926 6.5926 6.5948 6.5948 6.7237 6.7237 6.7308 6.7308 6.8227 6.8227 6.8367 6.8367 6.9510 6.9510 6.9638 6.9638 7.0822 7.0822 7.0858 7.0858 7.1339 7.1339 7.1421 7.1421 7.1881 7.1881 7.2291 7.2291 7.2365 7.2365 7.2691 7.2691 7.4480 7.4480 7.4703 7.4703 7.5528 7.5528 7.6441 7.6441 7.6862 7.6862 7.6958 7.6958 7.7017 7.7017 7.7703 7.7703 7.7716 7.7716 7.7946 7.7946 7.8575 7.8575 7.9633 7.9633 8.1757 8.1757 8.2190 8.2190 8.2843 8.2844 8.3224 8.3224 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 0.9996 0.9996 0.9994 0.9994 0.9814 0.9814 0.7211 0.7211 0.6008 0.6008 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2421 ev ! total energy = -1565.86072306 Ry Harris-Foulkes estimate = -1565.86072306 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -719.01368377 Ry hartree contribution = 376.50388579 Ry xc contribution = -277.90081933 Ry ewald contribution = -945.44757208 Ry smearing contrib. (-TS) = -0.00253366 Ry convergence has been achieved in 39 iterations Writing output data file Sc.save init_run : 42.77s CPU 30.03s WALL ( 1 calls) electrons : 4266.26s CPU 3174.61s WALL ( 1 calls) Called by init_run: wfcinit : 41.39s CPU 29.12s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 3446.72s CPU 2748.28s WALL ( 40 calls) sum_band : 785.17s CPU 405.69s WALL ( 40 calls) v_of_rho : 1.80s CPU 0.93s WALL ( 40 calls) v_h : 0.13s CPU 0.07s WALL ( 40 calls) v_xc : 1.67s CPU 0.86s WALL ( 40 calls) newd : 29.08s CPU 17.25s WALL ( 40 calls) mix_rho : 1.99s CPU 1.06s WALL ( 40 calls) Called by c_bands: init_us_2 : 8.36s CPU 4.46s WALL ( 2916 calls) cegterg : 3312.94s CPU 2677.49s WALL ( 1442 calls) Called by sum_band: sum_band:bec : 100.04s CPU 50.71s WALL ( 1440 calls) addusdens : 8.72s CPU 5.71s WALL ( 40 calls) Called by *egterg: h_psi : 2098.03s CPU 1469.25s WALL ( 10147 calls) s_psi : 183.09s CPU 182.79s WALL ( 10147 calls) g_psi : 1.63s CPU 1.75s WALL ( 8669 calls) cdiaghg : 739.78s CPU 742.46s WALL ( 10073 calls) cegterg:over : 113.18s CPU 112.68s WALL ( 8669 calls) cegterg:upda : 89.48s CPU 89.18s WALL ( 8669 calls) cegterg:last : 35.11s CPU 35.08s WALL ( 1512 calls) cdiaghg:chol : 37.88s CPU 38.47s WALL ( 10073 calls) cdiaghg:inve : 30.82s CPU 30.93s WALL ( 10073 calls) cdiaghg:para : 61.45s CPU 62.88s WALL ( 20146 calls) Called by h_psi: h_psi:vloc : 1819.36s CPU 1191.77s WALL ( 10147 calls) h_psi:vnl : 272.75s CPU 273.00s WALL ( 10147 calls) add_vuspsi : 141.16s CPU 141.39s WALL ( 10147 calls) General routines calbec : 261.61s CPU 197.93s WALL ( 11587 calls) fft : 5.15s CPU 2.77s WALL ( 1234 calls) ffts : 0.64s CPU 0.31s WALL ( 320 calls) fftw : 2196.84s CPU 1363.18s WALL ( 3798264 calls) interpolate : 1.76s CPU 0.94s WALL ( 320 calls) Parallel routines fft_scatter : 1029.40s CPU 745.43s WALL ( 3799818 calls) PWSCF : 1h12m CPU 0h54m WALL This run was terminated on: 17:33:50 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=