Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 75 20 6475 3231 463 Max 120 76 22 6478 3253 467 Sum 4291 2701 731 233159 116797 16723 bravais-lattice index = 14 lattice parameter (alat) = 11.8013 a.u. unit-cell volume = 2445.4221 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.801339 celldm(2)= 1.219376 celldm(3)= 1.220176 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.219376 0.000000 ) a(3) = ( 0.000000 0.000000 1.220176 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.820092 -0.000000 ) b(3) = ( 0.000000 0.000000 0.819554 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2731846), wk = 0.0555556 k( 3) = ( 0.0000000 0.2733640 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2733640 0.2731846), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2731846), wk = 0.0555556 k( 7) = ( 0.2500000 0.2733640 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2733640 0.2731846), wk = 0.0555556 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2731846), wk = 0.0555556 k( 11) = ( -0.5000000 0.2733640 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2733640 0.2731846), wk = 0.0555556 k( 13) = ( 0.0000000 0.2733640 -0.2731846), wk = 0.0555556 k( 14) = ( 0.2500000 -0.0000000 -0.2731846), wk = 0.0555556 k( 15) = ( -0.2500000 0.2733640 -0.0000000), wk = 0.0555556 k( 16) = ( -0.2500000 0.2733640 -0.2731846), wk = 0.0555556 k( 17) = ( 0.2500000 -0.2733640 -0.2731846), wk = 0.0555556 k( 18) = ( -0.2500000 -0.2733640 0.2731846), wk = 0.0555556 k( 19) = ( 0.5000000 0.2733640 -0.2731846), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 15) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 16) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 18) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 233159 G-vectors FFT dimensions: ( 72, 81, 81) Smooth grid: 116797 G-vectors FFT dimensions: ( 54, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.82 Mb ( 856, 216) NL pseudopotentials 3.24 Mb ( 428, 496) Each V/rho on FFT grid 0.27 Mb ( 17496) Each G-vector array 0.05 Mb ( 6477) G-vector shells 0.03 Mb ( 3298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.29 Mb ( 856, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 3.27 Mb ( 496, 2, 216) Arrays for rho mixing 2.14 Mb ( 17496, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 179.90647, renormalised to 180.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 13.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 45.0 secs total energy = -1259.81974431 Ry Harris-Foulkes estimate = -1263.31908099 Ry estimated scf accuracy < 4.52768655 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 3.3 total cpu time spent up to now is 81.1 secs total energy = -1252.16691074 Ry Harris-Foulkes estimate = -1270.28161600 Ry estimated scf accuracy < 82.52461405 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 4.3 total cpu time spent up to now is 118.4 secs total energy = -1262.32947516 Ry Harris-Foulkes estimate = -1262.94945461 Ry estimated scf accuracy < 2.09541648 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.3 total cpu time spent up to now is 144.2 secs total energy = -1262.34838085 Ry Harris-Foulkes estimate = -1262.54526521 Ry estimated scf accuracy < 3.01394441 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.2 total cpu time spent up to now is 166.1 secs total energy = -1262.21207769 Ry Harris-Foulkes estimate = -1262.73471731 Ry estimated scf accuracy < 16.02400151 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 187.7 secs total energy = -1261.99357779 Ry Harris-Foulkes estimate = -1262.99690190 Ry estimated scf accuracy < 28.37841565 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 209.4 secs total energy = -1262.36824857 Ry Harris-Foulkes estimate = -1262.55318231 Ry estimated scf accuracy < 8.72258352 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 total cpu time spent up to now is 231.2 secs total energy = -1262.36431434 Ry Harris-Foulkes estimate = -1262.46561970 Ry estimated scf accuracy < 2.20462709 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.1 total cpu time spent up to now is 253.0 secs total energy = -1262.36449111 Ry Harris-Foulkes estimate = -1262.40000545 Ry estimated scf accuracy < 1.22685518 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 1.3 total cpu time spent up to now is 275.2 secs total energy = -1262.35955183 Ry Harris-Foulkes estimate = -1262.37671379 Ry estimated scf accuracy < 0.21517220 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.1 total cpu time spent up to now is 300.3 secs total energy = -1262.33892332 Ry Harris-Foulkes estimate = -1262.36439198 Ry estimated scf accuracy < 0.09961628 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 4.3 total cpu time spent up to now is 328.8 secs total energy = -1262.34883335 Ry Harris-Foulkes estimate = -1262.36018671 Ry estimated scf accuracy < 0.20639669 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 350.1 secs total energy = -1262.34823321 Ry Harris-Foulkes estimate = -1262.35463654 Ry estimated scf accuracy < 0.12415878 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 371.4 secs total energy = -1262.34414410 Ry Harris-Foulkes estimate = -1262.36633533 Ry estimated scf accuracy < 0.76749306 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 392.8 secs total energy = -1262.35212014 Ry Harris-Foulkes estimate = -1262.35345703 Ry estimated scf accuracy < 0.07981300 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 414.8 secs total energy = -1262.35265110 Ry Harris-Foulkes estimate = -1262.35315370 Ry estimated scf accuracy < 0.03170044 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 437.8 secs total energy = -1262.35242984 Ry Harris-Foulkes estimate = -1262.35306527 Ry estimated scf accuracy < 0.01976500 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 459.2 secs total energy = -1262.35219918 Ry Harris-Foulkes estimate = -1262.35350080 Ry estimated scf accuracy < 0.14173264 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 480.5 secs total energy = -1262.35274248 Ry Harris-Foulkes estimate = -1262.35295037 Ry estimated scf accuracy < 0.01195261 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 502.2 secs total energy = -1262.35278453 Ry Harris-Foulkes estimate = -1262.35295033 Ry estimated scf accuracy < 0.00810369 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 523.5 secs total energy = -1262.35285592 Ry Harris-Foulkes estimate = -1262.35289406 Ry estimated scf accuracy < 0.00179599 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-07, avg # of iterations = 1.7 total cpu time spent up to now is 545.8 secs total energy = -1262.35286957 Ry Harris-Foulkes estimate = -1262.35288502 Ry estimated scf accuracy < 0.00013843 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 567.4 secs total energy = -1262.35287588 Ry Harris-Foulkes estimate = -1262.35287802 Ry estimated scf accuracy < 0.00000953 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 589.3 secs total energy = -1262.35287675 Ry Harris-Foulkes estimate = -1262.35287750 Ry estimated scf accuracy < 0.00002709 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 611.4 secs total energy = -1262.35287709 Ry Harris-Foulkes estimate = -1262.35287727 Ry estimated scf accuracy < 0.00000408 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 1.7 total cpu time spent up to now is 634.0 secs total energy = -1262.35287692 Ry Harris-Foulkes estimate = -1262.35287750 Ry estimated scf accuracy < 0.00003381 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 655.4 secs total energy = -1262.35287716 Ry Harris-Foulkes estimate = -1262.35287721 Ry estimated scf accuracy < 0.00000104 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 676.8 secs total energy = -1262.35287712 Ry Harris-Foulkes estimate = -1262.35287725 Ry estimated scf accuracy < 0.00001110 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 698.7 secs total energy = -1262.35287718 Ry Harris-Foulkes estimate = -1262.35287721 Ry estimated scf accuracy < 0.00000252 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 720.6 secs total energy = -1262.35287717 Ry Harris-Foulkes estimate = -1262.35287721 Ry estimated scf accuracy < 0.00000225 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 742.6 secs total energy = -1262.35287718 Ry Harris-Foulkes estimate = -1262.35287722 Ry estimated scf accuracy < 0.00000229 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 764.2 secs total energy = -1262.35287720 Ry Harris-Foulkes estimate = -1262.35287720 Ry estimated scf accuracy < 0.00000018 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 786.0 secs total energy = -1262.35287720 Ry Harris-Foulkes estimate = -1262.35287720 Ry estimated scf accuracy < 0.00000002 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-12, avg # of iterations = 1.0 total cpu time spent up to now is 807.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14567 PWs) bands (ev): -21.0324 -21.0324 -20.9555 -20.9555 -20.9486 -20.9486 -20.9054 -20.9054 -19.3360 -19.3360 -19.1005 -19.1005 -19.0688 -19.0688 -18.9057 -18.9057 -18.8911 -18.8911 -18.8671 -18.8671 -18.8546 -18.8546 -18.7887 -18.7887 -18.2894 -18.2894 -18.2671 -18.2671 -18.2561 -18.2561 -18.2157 -18.2157 -18.1147 -18.1147 -18.0746 -18.0746 -18.0569 -18.0569 -18.0285 -18.0285 -5.8848 -5.8848 -5.7807 -5.7807 -5.7556 -5.7556 -5.5565 -5.5565 -5.1673 -5.1673 -5.0144 -5.0144 -4.9921 -4.9921 -4.8228 -4.8228 -4.7217 -4.7217 -4.6427 -4.6427 -4.6398 -4.6398 -4.6138 -4.6138 -3.0925 -3.0925 -2.7171 -2.7171 -2.6924 -2.6924 -2.3041 -2.3041 -1.6561 -1.6561 -1.6518 -1.6518 -1.6379 -1.6379 -1.5346 -1.5346 -1.5140 -1.5140 -1.4467 -1.4467 -1.3923 -1.3923 -1.3870 -1.3870 -1.3737 -1.3737 -1.2975 -1.2975 -1.2703 -1.2703 -1.1277 -1.1277 -1.1204 -1.1204 -0.7374 -0.7374 -0.4663 -0.4663 -0.3183 -0.3183 -0.3085 -0.3085 -0.2326 -0.2326 -0.2221 -0.2221 -0.1818 -0.1818 0.1555 0.1555 0.2255 0.2255 0.2495 0.2495 0.2749 0.2749 0.3168 0.3168 0.3925 0.3925 0.4418 0.4418 0.4605 0.4605 0.5097 0.5097 0.5548 0.5548 0.5766 0.5766 0.6934 0.6934 0.7511 0.7511 0.8103 0.8103 0.9183 0.9183 1.0274 1.0274 1.0479 1.0479 1.1023 1.1023 1.1117 1.1117 1.1140 1.1140 1.1226 1.1226 1.1619 1.1619 1.1654 1.1654 1.2236 1.2236 3.1424 3.1424 3.7822 3.7822 3.8299 3.8299 3.8578 3.8578 3.8789 3.8789 3.9097 3.9097 3.9384 3.9384 3.9762 3.9762 4.0271 4.0271 4.0736 4.0736 4.0956 4.0956 4.2235 4.2235 4.3430 4.3430 4.6750 4.6750 4.6922 4.6922 5.2818 5.2818 6.2739 6.2739 6.3044 6.3044 6.3254 6.3254 6.3324 6.3324 8.8428 8.8428 10.8501 10.8501 11.1725 11.1725 11.1931 11.1931 11.5436 11.5436 11.9500 11.9500 11.9696 11.9698 12.1081 12.1081 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 0.9997 0.9997 0.9875 0.9875 0.7217 0.7217 0.3406 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2732 ( 14576 PWs) bands (ev): -21.0135 -21.0135 -20.9750 -20.9750 -20.9379 -20.9379 -20.9163 -20.9163 -19.2871 -19.2871 -19.1739 -19.1739 -19.0204 -19.0204 -18.9210 -18.9210 -18.8945 -18.8945 -18.8927 -18.8927 -18.8338 -18.8338 -18.7991 -18.7991 -18.2803 -18.2803 -18.2639 -18.2639 -18.2537 -18.2537 -18.2281 -18.2281 -18.1014 -18.1014 -18.0817 -18.0817 -18.0496 -18.0496 -18.0353 -18.0353 -5.8470 -5.8470 -5.7949 -5.7949 -5.6975 -5.6975 -5.5963 -5.5963 -5.0979 -5.0979 -5.0099 -5.0099 -4.9343 -4.9343 -4.8327 -4.8327 -4.7892 -4.7892 -4.7483 -4.7483 -4.6496 -4.6496 -4.6344 -4.6344 -2.9319 -2.9319 -2.7552 -2.7552 -2.4569 -2.4569 -2.1844 -2.1844 -1.9479 -1.9479 -1.7474 -1.7474 -1.6158 -1.6158 -1.5461 -1.5461 -1.4990 -1.4990 -1.4988 -1.4988 -1.4285 -1.4285 -1.4173 -1.4173 -1.3426 -1.3426 -1.2454 -1.2454 -1.1980 -1.1980 -1.0545 -1.0545 -1.0075 -1.0075 -0.8832 -0.8832 -0.7794 -0.7794 -0.6718 -0.6718 -0.3382 -0.3382 -0.2252 -0.2252 -0.0648 -0.0648 -0.0329 -0.0329 0.0837 0.0837 0.1096 0.1096 0.2125 0.2125 0.2453 0.2453 0.3004 0.3004 0.3240 0.3240 0.3715 0.3715 0.4199 0.4199 0.6666 0.6666 0.7100 0.7100 0.7552 0.7552 0.7863 0.7863 0.8277 0.8277 0.9234 0.9234 0.9422 0.9422 0.9689 0.9689 0.9722 0.9722 1.0286 1.0286 1.0478 1.0478 1.0587 1.0587 1.1145 1.1145 1.1273 1.1273 1.1684 1.1684 1.2043 1.2043 3.3458 3.3458 3.6947 3.6947 3.8453 3.8453 3.8777 3.8777 3.9331 3.9331 3.9691 3.9691 3.9753 3.9753 4.0190 4.0190 4.0409 4.0409 4.0548 4.0548 4.0944 4.0944 4.1502 4.1502 4.4370 4.4370 4.6261 4.6261 5.0928 5.0928 5.4844 5.4844 5.9198 5.9198 6.0311 6.0311 6.2908 6.2908 6.3164 6.3164 9.3381 9.3381 10.4062 10.4062 11.3048 11.3048 11.4710 11.4710 11.5780 11.5780 11.8382 11.8382 12.0823 12.0823 12.1566 12.1566 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 0.9998 0.9998 0.9997 0.9997 0.9931 0.9931 0.9663 0.9663 0.9119 0.9119 0.3603 0.3603 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734-0.0000 ( 14586 PWs) bands (ev): -21.0122 -21.0122 -20.9704 -20.9704 -20.9427 -20.9427 -20.9176 -20.9176 -19.2840 -19.2840 -19.1596 -19.1596 -19.0519 -19.0519 -18.9478 -18.9478 -18.8661 -18.8661 -18.8652 -18.8652 -18.8450 -18.8450 -18.8028 -18.8028 -18.2819 -18.2819 -18.2712 -18.2712 -18.2460 -18.2460 -18.2259 -18.2259 -18.0993 -18.0993 -18.0705 -18.0705 -18.0612 -18.0612 -18.0383 -18.0383 -5.8385 -5.8385 -5.7782 -5.7782 -5.7086 -5.7086 -5.5987 -5.5987 -5.0966 -5.0966 -4.9993 -4.9993 -4.9443 -4.9443 -4.8349 -4.8349 -4.7863 -4.7863 -4.7490 -4.7490 -4.6542 -4.6542 -4.6504 -4.6504 -2.9243 -2.9243 -2.7341 -2.7341 -2.4799 -2.4799 -2.1900 -2.1900 -1.9660 -1.9660 -1.7647 -1.7647 -1.5693 -1.5693 -1.5478 -1.5478 -1.5059 -1.5059 -1.4965 -1.4965 -1.4305 -1.4305 -1.4207 -1.4207 -1.3460 -1.3460 -1.2441 -1.2441 -1.1625 -1.1625 -1.0815 -1.0815 -1.0679 -1.0679 -0.8472 -0.8472 -0.8258 -0.8258 -0.6113 -0.6113 -0.3576 -0.3576 -0.2481 -0.2481 -0.1678 -0.1678 0.0210 0.0210 0.0659 0.0659 0.2003 0.2003 0.2876 0.2876 0.2996 0.2996 0.3073 0.3073 0.3232 0.3232 0.3888 0.3888 0.4910 0.4910 0.5871 0.5871 0.6100 0.6100 0.7490 0.7490 0.8008 0.8008 0.8099 0.8099 0.9241 0.9241 0.9330 0.9330 0.9927 0.9927 1.0070 1.0070 1.0327 1.0327 1.0610 1.0610 1.0743 1.0743 1.1032 1.1032 1.1279 1.1279 1.1330 1.1330 1.1565 1.1565 3.3450 3.3450 3.6804 3.6804 3.8830 3.8830 3.8937 3.8937 3.9355 3.9355 3.9479 3.9479 3.9739 3.9739 4.0015 4.0015 4.0457 4.0457 4.0682 4.0682 4.1007 4.1007 4.1393 4.1393 4.4318 4.4318 4.6340 4.6340 5.0798 5.0798 5.4866 5.4866 5.9089 5.9089 6.0335 6.0335 6.2963 6.2963 6.3178 6.3178 9.3570 9.3570 10.5401 10.5401 11.2965 11.2965 11.5315 11.5315 11.5347 11.5347 11.8246 11.8246 12.1784 12.1786 12.2194 12.2198 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 0.9997 0.9997 0.9981 0.9981 0.9528 0.9528 0.7943 0.7943 0.2618 0.2618 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734 0.2732 ( 14631 PWs) bands (ev): -20.9950 -20.9950 -20.9603 -20.9603 -20.9573 -20.9573 -20.9309 -20.9309 -19.2356 -19.2356 -19.1243 -19.1243 -19.1129 -19.1129 -19.0102 -19.0102 -18.8546 -18.8546 -18.8465 -18.8465 -18.8366 -18.8366 -18.8100 -18.8100 -18.2724 -18.2724 -18.2593 -18.2593 -18.2547 -18.2547 -18.2368 -18.2368 -18.0877 -18.0877 -18.0688 -18.0688 -18.0618 -18.0618 -18.0457 -18.0457 -5.7943 -5.7943 -5.7328 -5.7328 -5.7184 -5.7184 -5.6314 -5.6314 -5.0323 -5.0323 -4.9524 -4.9524 -4.9271 -4.9271 -4.8426 -4.8426 -4.7969 -4.7969 -4.7639 -4.7639 -4.7543 -4.7543 -4.7305 -4.7305 -2.7301 -2.7301 -2.5143 -2.5143 -2.4954 -2.4954 -2.1271 -2.1271 -2.0446 -2.0446 -1.8143 -1.8143 -1.7807 -1.7807 -1.7541 -1.7541 -1.4972 -1.4972 -1.4777 -1.4777 -1.4421 -1.4421 -1.4384 -1.4384 -1.1770 -1.1770 -1.1178 -1.1178 -1.0844 -1.0844 -1.0343 -1.0343 -1.0109 -1.0109 -0.8322 -0.8322 -0.7266 -0.7266 -0.6803 -0.6803 -0.6306 -0.6306 -0.5703 -0.5703 -0.4843 -0.4843 -0.2154 -0.2154 0.1195 0.1195 0.1369 0.1369 0.1597 0.1597 0.1770 0.1770 0.4498 0.4498 0.4735 0.4735 0.5405 0.5405 0.6558 0.6558 0.7188 0.7188 0.7636 0.7636 0.7740 0.7740 0.8418 0.8418 0.8783 0.8783 0.9048 0.9048 0.9358 0.9358 0.9681 0.9681 0.9829 0.9829 1.0196 1.0196 1.0268 1.0268 1.0384 1.0384 1.0802 1.0802 1.0932 1.0932 1.1194 1.1194 1.1264 1.1264 3.4966 3.4966 3.7725 3.7725 3.7910 3.7910 3.9284 3.9284 3.9536 3.9536 3.9569 3.9569 3.9733 3.9733 4.0144 4.0144 4.0293 4.0293 4.0803 4.0803 4.0953 4.0953 4.1132 4.1132 4.6672 4.6672 5.0065 5.0065 5.0178 5.0178 5.6029 5.6029 5.7440 5.7440 6.0343 6.0343 6.0400 6.0400 6.1014 6.1014 9.8026 9.8026 10.8276 10.8276 10.8881 10.8881 11.5955 11.5955 11.7017 11.7017 11.8212 11.8212 11.9039 11.9039 11.9916 11.9916 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 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9951 0.9951 0.9854 0.9854 0.6142 0.6142 0.3443 0.3443 0.1241 0.1241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14637 PWs) bands (ev): -21.0294 -21.0294 -20.9552 -20.9552 -20.9483 -20.9483 -20.9052 -20.9052 -19.3437 -19.3437 -19.0974 -19.0974 -19.0661 -19.0661 -18.9053 -18.9053 -18.8911 -18.8911 -18.8681 -18.8681 -18.8547 -18.8547 -18.7880 -18.7880 -18.2613 -18.2613 -18.2433 -18.2433 -18.2302 -18.2302 -18.2063 -18.2063 -18.1219 -18.1219 -18.1036 -18.1036 -18.0873 -18.0873 -18.0584 -18.0584 -5.8925 -5.8925 -5.7719 -5.7719 -5.7458 -5.7458 -5.5563 -5.5563 -5.1804 -5.1804 -5.0005 -5.0005 -4.9757 -4.9757 -4.8346 -4.8346 -4.7219 -4.7219 -4.6376 -4.6376 -4.6350 -4.6350 -4.6156 -4.6156 -3.0903 -3.0903 -2.7107 -2.7107 -2.6924 -2.6924 -2.3023 -2.3023 -1.6659 -1.6659 -1.6477 -1.6477 -1.4828 -1.4828 -1.4707 -1.4707 -1.4393 -1.4393 -1.4102 -1.4102 -1.3700 -1.3700 -1.3396 -1.3396 -1.3172 -1.3172 -1.3012 -1.3012 -1.2146 -1.2146 -1.1992 -1.1992 -1.1841 -1.1841 -0.7928 -0.7928 -0.5246 -0.5246 -0.3992 -0.3992 -0.3270 -0.3270 -0.2303 -0.2303 -0.1619 -0.1619 -0.0580 -0.0580 -0.0545 -0.0545 0.2697 0.2697 0.2721 0.2721 0.2991 0.2991 0.3408 0.3408 0.3993 0.3993 0.4480 0.4480 0.4740 0.4740 0.5067 0.5067 0.5422 0.5422 0.5829 0.5829 0.5923 0.5923 0.6336 0.6336 0.6884 0.6884 0.7196 0.7196 1.0492 1.0492 1.0758 1.0758 1.0828 1.0828 1.1101 1.1101 1.1258 1.1258 1.1349 1.1349 1.1457 1.1457 1.1670 1.1670 1.1825 1.1825 3.1425 3.1425 3.7813 3.7813 3.8295 3.8295 3.8709 3.8709 3.8840 3.8840 3.9127 3.9127 3.9525 3.9525 3.9739 3.9739 4.0483 4.0483 4.0729 4.0729 4.1168 4.1168 4.2260 4.2260 4.3331 4.3331 4.6772 4.6772 4.6862 4.6862 5.3213 5.3213 6.3037 6.3037 6.3601 6.3601 6.3672 6.3672 6.3692 6.3692 9.2643 9.2643 10.8497 10.8497 11.1346 11.1346 11.2208 11.2208 11.4230 11.4230 11.8865 11.8865 12.0468 12.0468 12.1785 12.1785 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 0.9997 0.9997 0.9433 0.9433 0.7328 0.7328 0.0975 0.0975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2732 ( 14593 PWs) bands (ev): -21.0112 -21.0112 -20.9741 -20.9741 -20.9376 -20.9376 -20.9161 -20.9161 -19.2925 -19.2925 -19.1742 -19.1742 -19.0180 -19.0180 -18.9192 -18.9192 -18.8951 -18.8951 -18.8930 -18.8930 -18.8340 -18.8340 -18.7987 -18.7987 -18.2531 -18.2531 -18.2412 -18.2412 -18.2297 -18.2297 -18.2141 -18.2141 -18.1156 -18.1156 -18.1067 -18.1067 -18.0785 -18.0785 -18.0644 -18.0644 -5.8508 -5.8508 -5.7903 -5.7903 -5.6907 -5.6907 -5.5944 -5.5944 -5.1052 -5.1052 -5.0029 -5.0029 -4.9225 -4.9225 -4.8375 -4.8375 -4.7855 -4.7855 -4.7467 -4.7467 -4.6484 -4.6484 -4.6321 -4.6321 -2.9311 -2.9311 -2.7507 -2.7507 -2.4489 -2.4489 -2.1861 -2.1861 -1.9304 -1.9304 -1.7520 -1.7520 -1.6179 -1.6179 -1.4937 -1.4937 -1.4404 -1.4404 -1.3889 -1.3889 -1.3535 -1.3535 -1.3376 -1.3376 -1.2794 -1.2794 -1.2560 -1.2560 -1.2074 -1.2074 -1.0766 -1.0766 -1.0317 -1.0317 -0.8801 -0.8801 -0.8065 -0.8065 -0.7028 -0.7028 -0.4050 -0.4050 -0.2601 -0.2601 -0.0727 -0.0727 -0.0064 -0.0064 0.0077 0.0077 0.1056 0.1056 0.2066 0.2066 0.2882 0.2882 0.2944 0.2944 0.3225 0.3225 0.4050 0.4050 0.4204 0.4204 0.5417 0.5417 0.6006 0.6006 0.6633 0.6633 0.7462 0.7462 0.7930 0.7930 0.8799 0.8799 0.8990 0.8990 0.9494 0.9494 0.9675 0.9675 1.0181 1.0181 1.0599 1.0599 1.0922 1.0922 1.1221 1.1221 1.1338 1.1338 1.1621 1.1621 1.1727 1.1727 3.3458 3.3458 3.6948 3.6948 3.8470 3.8470 3.8907 3.8907 3.9469 3.9469 3.9652 3.9652 3.9810 3.9810 4.0343 4.0343 4.0383 4.0383 4.0708 4.0708 4.0897 4.0897 4.1538 4.1538 4.4303 4.4303 4.6260 4.6260 5.0953 5.0953 5.5337 5.5337 5.9314 5.9314 6.0795 6.0795 6.3537 6.3537 6.3592 6.3592 9.7023 9.7023 10.5713 10.5713 11.2452 11.2452 11.4521 11.4521 11.5736 11.5736 11.7960 11.7960 12.1522 12.1523 12.3452 12.3456 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 0.9999 0.9999 0.9996 0.9996 0.9789 0.9789 0.9721 0.9721 0.7619 0.7619 0.4427 0.4427 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734-0.0000 ( 14585 PWs) bands (ev): -21.0098 -21.0098 -20.9694 -20.9694 -20.9425 -20.9425 -20.9174 -20.9174 -19.2896 -19.2896 -19.1605 -19.1605 -19.0493 -19.0493 -18.9466 -18.9466 -18.8660 -18.8660 -18.8646 -18.8646 -18.8453 -18.8453 -18.8021 -18.8021 -18.2559 -18.2559 -18.2467 -18.2467 -18.2239 -18.2239 -18.2116 -18.2116 -18.1129 -18.1129 -18.0953 -18.0953 -18.0900 -18.0900 -18.0675 -18.0675 -5.8423 -5.8423 -5.7729 -5.7729 -5.7024 -5.7024 -5.5967 -5.5967 -5.1037 -5.1037 -4.9913 -4.9913 -4.9339 -4.9339 -4.8390 -4.8390 -4.7835 -4.7835 -4.7481 -4.7481 -4.6535 -4.6535 -4.6470 -4.6470 -2.9233 -2.9233 -2.7335 -2.7335 -2.4691 -2.4691 -2.1903 -2.1903 -1.9518 -1.9518 -1.7654 -1.7654 -1.5781 -1.5781 -1.5050 -1.5050 -1.4213 -1.4213 -1.3818 -1.3818 -1.3643 -1.3643 -1.3374 -1.3374 -1.3255 -1.3255 -1.2131 -1.2131 -1.2056 -1.2056 -1.1393 -1.1393 -1.0169 -1.0169 -0.8680 -0.8680 -0.8147 -0.8147 -0.6328 -0.6328 -0.4115 -0.4115 -0.2757 -0.2757 -0.1793 -0.1793 -0.0484 -0.0484 0.0380 0.0380 0.1384 0.1384 0.2919 0.2919 0.3152 0.3152 0.3326 0.3326 0.3492 0.3492 0.3626 0.3626 0.4640 0.4640 0.5262 0.5262 0.5690 0.5690 0.7020 0.7020 0.7276 0.7276 0.7972 0.7972 0.8457 0.8457 0.8826 0.8826 0.9512 0.9512 0.9556 0.9556 1.0240 1.0240 1.0724 1.0724 1.0820 1.0820 1.1267 1.1267 1.1289 1.1289 1.1391 1.1391 1.1699 1.1699 3.3450 3.3450 3.6809 3.6809 3.8877 3.8877 3.8954 3.8954 3.9350 3.9350 3.9625 3.9625 3.9773 3.9773 4.0177 4.0177 4.0528 4.0528 4.0699 4.0699 4.0999 4.0999 4.1459 4.1459 4.4303 4.4303 4.6290 4.6290 5.0872 5.0872 5.5301 5.5301 5.9248 5.9248 6.0726 6.0726 6.3593 6.3593 6.3651 6.3651 9.7290 9.7290 10.7315 10.7315 11.2981 11.2981 11.4493 11.4493 11.6590 11.6590 11.7347 11.7347 12.1071 12.1071 12.2405 12.2405 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 0.9999 0.9999 0.9997 0.9997 0.9937 0.9937 0.9227 0.9227 0.7731 0.7731 0.2734 0.2734 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734 0.2732 ( 14590 PWs) bands (ev): -20.9932 -20.9932 -20.9596 -20.9596 -20.9565 -20.9565 -20.9305 -20.9305 -19.2395 -19.2395 -19.1243 -19.1243 -19.1133 -19.1133 -19.0096 -19.0096 -18.8537 -18.8537 -18.8465 -18.8465 -18.8365 -18.8365 -18.8095 -18.8095 -18.2475 -18.2475 -18.2391 -18.2391 -18.2306 -18.2306 -18.2201 -18.2201 -18.1051 -18.1051 -18.0945 -18.0945 -18.0862 -18.0862 -18.0731 -18.0731 -5.7961 -5.7961 -5.7296 -5.7296 -5.7148 -5.7148 -5.6295 -5.6295 -5.0356 -5.0356 -4.9472 -4.9472 -4.9206 -4.9206 -4.8427 -4.8427 -4.7955 -4.7955 -4.7594 -4.7594 -4.7527 -4.7527 -4.7281 -4.7281 -2.7268 -2.7268 -2.5050 -2.5050 -2.4878 -2.4878 -2.1293 -2.1293 -2.0242 -2.0242 -1.8186 -1.8186 -1.7847 -1.7847 -1.7555 -1.7555 -1.4047 -1.4047 -1.3698 -1.3698 -1.3572 -1.3572 -1.3369 -1.3369 -1.1648 -1.1648 -1.1433 -1.1433 -1.1048 -1.1048 -1.0715 -1.0715 -0.9849 -0.9849 -0.8800 -0.8800 -0.7291 -0.7291 -0.6702 -0.6702 -0.6266 -0.6266 -0.5502 -0.5502 -0.4440 -0.4440 -0.2184 -0.2184 -0.0197 -0.0197 0.0684 0.0684 0.0876 0.0876 0.1402 0.1402 0.4499 0.4499 0.4754 0.4754 0.5284 0.5284 0.6230 0.6230 0.6630 0.6630 0.7258 0.7258 0.7931 0.7931 0.8295 0.8295 0.8581 0.8581 0.8826 0.8826 0.8973 0.8973 0.9256 0.9256 0.9533 0.9533 0.9772 0.9772 0.9864 0.9864 1.0032 1.0032 1.0917 1.0917 1.1053 1.1053 1.1358 1.1358 1.1568 1.1568 3.4968 3.4968 3.7730 3.7730 3.7917 3.7917 3.9321 3.9321 3.9585 3.9585 3.9665 3.9665 3.9768 3.9768 4.0146 4.0146 4.0470 4.0470 4.0731 4.0731 4.0986 4.0986 4.1214 4.1214 4.6663 4.6663 5.0098 5.0098 5.0196 5.0196 5.6534 5.6534 5.7441 5.7441 6.0786 6.0786 6.0944 6.0944 6.1692 6.1692 10.1368 10.1368 10.9794 10.9794 11.1348 11.1348 11.6291 11.6291 11.7087 11.7087 11.7853 11.7853 11.8350 11.8350 12.0788 12.0788 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 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9950 0.9950 0.9485 0.9485 0.7296 0.7296 0.2922 0.2922 0.0720 0.0720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14586 PWs) bands (ev): -21.0264 -21.0264 -20.9550 -20.9550 -20.9480 -20.9480 -20.9051 -20.9051 -19.3513 -19.3513 -19.0943 -19.0943 -19.0633 -19.0633 -18.9051 -18.9051 -18.8912 -18.8912 -18.8691 -18.8691 -18.8547 -18.8547 -18.7873 -18.7873 -18.2205 -18.2205 -18.1980 -18.1980 -18.1947 -18.1947 -18.1781 -18.1781 -18.1541 -18.1541 -18.1440 -18.1440 -18.1314 -18.1314 -18.1010 -18.1010 -5.9003 -5.9003 -5.7631 -5.7631 -5.7359 -5.7359 -5.5560 -5.5560 -5.1932 -5.1932 -4.9864 -4.9864 -4.9591 -4.9591 -4.8466 -4.8466 -4.7216 -4.7216 -4.6331 -4.6331 -4.6291 -4.6291 -4.6176 -4.6176 -3.0882 -3.0882 -2.7044 -2.7044 -2.6924 -2.6924 -2.3005 -2.3005 -1.6749 -1.6749 -1.6572 -1.6572 -1.4727 -1.4727 -1.4316 -1.4316 -1.4167 -1.4167 -1.3873 -1.3873 -1.3824 -1.3824 -1.2308 -1.2308 -1.1976 -1.1976 -1.1700 -1.1700 -1.1469 -1.1469 -1.1168 -1.1168 -1.1072 -1.1072 -0.9364 -0.9364 -0.6118 -0.6118 -0.5155 -0.5155 -0.3268 -0.3268 -0.2769 -0.2769 -0.2315 -0.2315 -0.1239 -0.1239 0.0234 0.0234 0.2495 0.2495 0.3059 0.3059 0.3253 0.3253 0.3393 0.3393 0.3773 0.3773 0.3889 0.3889 0.3931 0.3931 0.4689 0.4689 0.4859 0.4859 0.4977 0.4977 0.5142 0.5142 0.5229 0.5229 0.7479 0.7479 0.7563 0.7563 1.0299 1.0299 1.0697 1.0697 1.0697 1.0697 1.1020 1.1020 1.1156 1.1156 1.1322 1.1322 1.1372 1.1372 1.1550 1.1550 1.2028 1.2028 3.1425 3.1425 3.7782 3.7782 3.8265 3.8265 3.8734 3.8734 3.8924 3.8924 3.9126 3.9126 3.9608 3.9608 3.9745 3.9745 4.0538 4.0538 4.0831 4.0831 4.1373 4.1373 4.2290 4.2290 4.3235 4.3235 4.6750 4.6750 4.6858 4.6858 5.3612 5.3612 6.3040 6.3040 6.3947 6.3947 6.4083 6.4083 6.4600 6.4600 9.9961 9.9961 10.7980 10.7980 10.8386 10.8386 11.1548 11.1548 11.3204 11.3204 11.7235 11.7235 11.9844 11.9844 12.0546 12.0546 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 0.9997 0.9997 0.9177 0.9177 0.5641 0.5641 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2732 ( 14632 PWs) bands (ev): -21.0089 -21.0089 -20.9731 -20.9731 -20.9373 -20.9373 -20.9159 -20.9159 -19.2979 -19.2979 -19.1745 -19.1745 -19.0157 -19.0157 -18.9174 -18.9174 -18.8958 -18.8958 -18.8933 -18.8933 -18.8342 -18.8342 -18.7983 -18.7983 -18.2077 -18.2077 -18.2031 -18.2031 -18.1999 -18.1999 -18.1878 -18.1878 -18.1458 -18.1458 -18.1353 -18.1353 -18.1265 -18.1265 -18.1065 -18.1065 -5.8545 -5.8545 -5.7858 -5.7858 -5.6840 -5.6840 -5.5925 -5.5925 -5.1123 -5.1123 -4.9955 -4.9955 -4.9107 -4.9107 -4.8428 -4.8428 -4.7814 -4.7814 -4.7455 -4.7455 -4.6476 -4.6476 -4.6298 -4.6298 -2.9301 -2.9301 -2.7462 -2.7462 -2.4408 -2.4408 -2.1870 -2.1870 -1.9200 -1.9200 -1.7565 -1.7565 -1.6220 -1.6220 -1.4875 -1.4875 -1.3362 -1.3362 -1.3024 -1.3024 -1.2835 -1.2835 -1.2365 -1.2365 -1.2138 -1.2138 -1.1796 -1.1796 -1.1602 -1.1602 -1.0852 -1.0852 -1.0138 -1.0138 -0.9578 -0.9578 -0.8128 -0.8128 -0.7619 -0.7619 -0.5105 -0.5105 -0.2947 -0.2947 -0.1784 -0.1784 -0.0483 -0.0483 0.0174 0.0174 0.1239 0.1239 0.1660 0.1660 0.2752 0.2752 0.3025 0.3025 0.3233 0.3233 0.3387 0.3387 0.4311 0.4311 0.4993 0.4993 0.5105 0.5105 0.5856 0.5856 0.7016 0.7016 0.7911 0.7911 0.8950 0.8950 0.9140 0.9140 0.9165 0.9165 0.9364 0.9364 1.0156 1.0156 1.0401 1.0401 1.0769 1.0769 1.1163 1.1163 1.1232 1.1232 1.1550 1.1550 1.2023 1.2023 3.3457 3.3457 3.6947 3.6947 3.8465 3.8465 3.9013 3.9013 3.9528 3.9528 3.9608 3.9608 3.9870 3.9870 4.0311 4.0311 4.0476 4.0476 4.0771 4.0771 4.0947 4.0947 4.1607 4.1607 4.4227 4.4227 4.6260 4.6260 5.0981 5.0981 5.5826 5.5826 5.9399 5.9399 6.1292 6.1292 6.4015 6.4015 6.4198 6.4198 10.3341 10.3341 10.7555 10.7555 10.9888 10.9888 11.4468 11.4468 11.4703 11.4703 11.7093 11.7093 12.1459 12.1459 12.3986 12.3991 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 0.9999 0.9999 0.9999 0.9999 0.9993 0.9993 0.9833 0.9833 0.9461 0.9461 0.6676 0.6676 0.3543 0.3543 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2734 0.0000 ( 14628 PWs) bands (ev): -21.0075 -21.0075 -20.9684 -20.9684 -20.9423 -20.9423 -20.9173 -20.9173 -19.2952 -19.2952 -19.1614 -19.1614 -19.0468 -19.0468 -18.9456 -18.9456 -18.8663 -18.8663 -18.8636 -18.8636 -18.8455 -18.8455 -18.8014 -18.8014 -18.2175 -18.2175 -18.2055 -18.2055 -18.1919 -18.1919 -18.1836 -18.1836 -18.1383 -18.1383 -18.1351 -18.1351 -18.1319 -18.1319 -18.1097 -18.1097 -5.8461 -5.8461 -5.7676 -5.7676 -5.6963 -5.6963 -5.5948 -5.5948 -5.1106 -5.1106 -4.9831 -4.9831 -4.9232 -4.9232 -4.8436 -4.8436 -4.7802 -4.7802 -4.7475 -4.7475 -4.6531 -4.6531 -4.6435 -4.6435 -2.9223 -2.9223 -2.7329 -2.7329 -2.4586 -2.4586 -2.1906 -2.1906 -1.9443 -1.9443 -1.7657 -1.7657 -1.5864 -1.5864 -1.5044 -1.5044 -1.3485 -1.3485 -1.3016 -1.3016 -1.2881 -1.2881 -1.2163 -1.2163 -1.2046 -1.2046 -1.1710 -1.1710 -1.1567 -1.1567 -1.1461 -1.1461 -1.0017 -1.0017 -0.9112 -0.9112 -0.8196 -0.8196 -0.7103 -0.7103 -0.4977 -0.4977 -0.3599 -0.3599 -0.1827 -0.1827 -0.1665 -0.1665 0.0411 0.0411 0.1307 0.1307 0.2890 0.2890 0.3114 0.3114 0.3253 0.3253 0.3503 0.3503 0.3703 0.3703 0.4060 0.4060 0.4538 0.4538 0.4625 0.4625 0.5703 0.5703 0.7469 0.7469 0.7682 0.7682 0.8604 0.8604 0.8999 0.8999 0.9113 0.9113 0.9300 0.9300 1.0226 1.0226 1.0864 1.0864 1.1003 1.1003 1.1147 1.1147 1.1231 1.1231 1.1254 1.1254 1.1867 1.1867 3.3450 3.3450 3.6811 3.6811 3.8864 3.8864 3.8965 3.8965 3.9334 3.9334 3.9680 3.9680 3.9833 3.9833 4.0205 4.0205 4.0547 4.0547 4.0824 4.0824 4.1012 4.1012 4.1541 4.1541 4.4290 4.4290 4.6246 4.6246 5.0943 5.0943 5.5732 5.5732 5.9366 5.9366 6.1121 6.1121 6.4131 6.4131 6.4268 6.4268 10.4036 10.4036 10.9107 10.9107 11.1730 11.1730 11.2336 11.2336 11.5011 11.5011 11.9590 11.9590 12.0040 12.0040 12.2759 12.2759 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 0.9998 0.9998 0.9995 0.9995 0.9923 0.9923 0.9126 0.9126 0.5769 0.5769 0.2540 0.2540 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734 0.2732 ( 14574 PWs) bands (ev): -20.9914 -20.9914 -20.9588 -20.9588 -20.9557 -20.9557 -20.9302 -20.9302 -19.2433 -19.2433 -19.1242 -19.1242 -19.1137 -19.1137 -19.0090 -19.0090 -18.8529 -18.8529 -18.8463 -18.8463 -18.8364 -18.8364 -18.8090 -18.8090 -18.2087 -18.2087 -18.2055 -18.2055 -18.1982 -18.1982 -18.1925 -18.1925 -18.1316 -18.1316 -18.1301 -18.1301 -18.1263 -18.1263 -18.1126 -18.1126 -5.7979 -5.7979 -5.7260 -5.7260 -5.7116 -5.7116 -5.6275 -5.6275 -5.0388 -5.0388 -4.9415 -4.9415 -4.9144 -4.9144 -4.8430 -4.8430 -4.7941 -4.7941 -4.7567 -4.7567 -4.7493 -4.7493 -4.7256 -4.7256 -2.7237 -2.7237 -2.4957 -2.4957 -2.4805 -2.4805 -2.1309 -2.1309 -2.0070 -2.0070 -1.8236 -1.8236 -1.7870 -1.7870 -1.7575 -1.7575 -1.2754 -1.2754 -1.2735 -1.2735 -1.2473 -1.2473 -1.2275 -1.2275 -1.1641 -1.1641 -1.1384 -1.1384 -1.1149 -1.1149 -1.0975 -1.0975 -0.9283 -0.9283 -0.9238 -0.9238 -0.7514 -0.7514 -0.6648 -0.6648 -0.6300 -0.6300 -0.5353 -0.5353 -0.3997 -0.3997 -0.2283 -0.2283 -0.1020 -0.1020 -0.0945 -0.0945 -0.0155 -0.0155 0.0098 0.0098 0.4409 0.4409 0.4743 0.4743 0.5192 0.5192 0.5308 0.5308 0.6216 0.6216 0.6920 0.6920 0.7700 0.7700 0.8140 0.8140 0.8675 0.8675 0.8888 0.8888 0.9083 0.9083 0.9207 0.9207 0.9416 0.9416 0.9544 0.9544 0.9830 0.9830 1.0034 1.0034 1.0905 1.0905 1.1097 1.1097 1.1247 1.1247 1.1651 1.1651 3.4969 3.4969 3.7731 3.7731 3.7924 3.7924 3.9258 3.9258 3.9583 3.9583 3.9688 3.9688 3.9854 3.9854 4.0169 4.0169 4.0558 4.0558 4.0694 4.0694 4.1008 4.1008 4.1335 4.1335 4.6653 4.6653 5.0129 5.0129 5.0215 5.0215 5.7034 5.7034 5.7441 5.7441 6.1296 6.1296 6.1427 6.1427 6.2370 6.2370 10.7894 10.7894 11.1434 11.1434 11.2499 11.2499 11.6021 11.6021 11.6458 11.6458 11.7246 11.7246 11.9200 11.9200 12.1842 12.1843 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 0.9999 0.9999 0.9998 0.9998 0.9994 0.9994 0.9941 0.9941 0.9059 0.9059 0.7792 0.7792 0.2602 0.2602 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734-0.2732 ( 14631 PWs) bands (ev): -20.9950 -20.9950 -20.9603 -20.9603 -20.9573 -20.9573 -20.9309 -20.9309 -19.2356 -19.2356 -19.1243 -19.1243 -19.1129 -19.1129 -19.0102 -19.0102 -18.8546 -18.8546 -18.8465 -18.8465 -18.8366 -18.8366 -18.8100 -18.8100 -18.2724 -18.2724 -18.2593 -18.2593 -18.2547 -18.2547 -18.2368 -18.2368 -18.0877 -18.0877 -18.0688 -18.0688 -18.0618 -18.0618 -18.0457 -18.0457 -5.7943 -5.7943 -5.7328 -5.7328 -5.7184 -5.7184 -5.6314 -5.6314 -5.0323 -5.0323 -4.9524 -4.9524 -4.9271 -4.9271 -4.8426 -4.8426 -4.7969 -4.7969 -4.7639 -4.7639 -4.7543 -4.7543 -4.7305 -4.7305 -2.7301 -2.7301 -2.5143 -2.5143 -2.4954 -2.4954 -2.1271 -2.1271 -2.0446 -2.0446 -1.8143 -1.8143 -1.7807 -1.7807 -1.7541 -1.7541 -1.4972 -1.4972 -1.4777 -1.4777 -1.4421 -1.4421 -1.4384 -1.4384 -1.1770 -1.1770 -1.1178 -1.1178 -1.0844 -1.0844 -1.0343 -1.0343 -1.0109 -1.0109 -0.8322 -0.8322 -0.7266 -0.7266 -0.6803 -0.6803 -0.6306 -0.6306 -0.5703 -0.5703 -0.4843 -0.4843 -0.2154 -0.2154 0.1195 0.1195 0.1369 0.1369 0.1597 0.1597 0.1770 0.1770 0.4498 0.4498 0.4735 0.4735 0.5405 0.5405 0.6558 0.6558 0.7188 0.7188 0.7636 0.7636 0.7740 0.7740 0.8418 0.8418 0.8783 0.8783 0.9048 0.9048 0.9358 0.9358 0.9681 0.9681 0.9829 0.9829 1.0196 1.0196 1.0268 1.0268 1.0384 1.0384 1.0802 1.0802 1.0932 1.0932 1.1194 1.1194 1.1264 1.1264 3.4966 3.4966 3.7725 3.7725 3.7910 3.7910 3.9284 3.9284 3.9536 3.9536 3.9569 3.9569 3.9733 3.9733 4.0144 4.0144 4.0293 4.0293 4.0803 4.0803 4.0953 4.0953 4.1132 4.1132 4.6672 4.6672 5.0065 5.0065 5.0178 5.0178 5.6029 5.6029 5.7440 5.7440 6.0343 6.0343 6.0400 6.0400 6.1014 6.1014 9.8026 9.8026 10.8276 10.8276 10.8881 10.8881 11.5955 11.5955 11.7017 11.7017 11.8212 11.8212 11.9039 11.9039 11.9916 11.9916 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 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9951 0.9951 0.9854 0.9854 0.6142 0.6142 0.3443 0.3443 0.1241 0.1241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2732 ( 14593 PWs) bands (ev): -21.0112 -21.0112 -20.9741 -20.9741 -20.9376 -20.9376 -20.9161 -20.9161 -19.2925 -19.2925 -19.1742 -19.1742 -19.0180 -19.0180 -18.9192 -18.9192 -18.8951 -18.8951 -18.8930 -18.8930 -18.8340 -18.8340 -18.7987 -18.7987 -18.2531 -18.2531 -18.2412 -18.2412 -18.2297 -18.2297 -18.2141 -18.2141 -18.1156 -18.1156 -18.1067 -18.1067 -18.0785 -18.0785 -18.0644 -18.0644 -5.8508 -5.8508 -5.7903 -5.7903 -5.6907 -5.6907 -5.5944 -5.5944 -5.1052 -5.1052 -5.0029 -5.0029 -4.9225 -4.9225 -4.8375 -4.8375 -4.7855 -4.7855 -4.7467 -4.7467 -4.6484 -4.6484 -4.6321 -4.6321 -2.9311 -2.9311 -2.7507 -2.7507 -2.4489 -2.4489 -2.1861 -2.1861 -1.9304 -1.9304 -1.7520 -1.7520 -1.6179 -1.6179 -1.4937 -1.4937 -1.4404 -1.4404 -1.3889 -1.3889 -1.3535 -1.3535 -1.3376 -1.3376 -1.2794 -1.2794 -1.2560 -1.2560 -1.2074 -1.2074 -1.0766 -1.0766 -1.0317 -1.0317 -0.8801 -0.8801 -0.8065 -0.8065 -0.7028 -0.7028 -0.4050 -0.4050 -0.2601 -0.2601 -0.0727 -0.0727 -0.0064 -0.0064 0.0077 0.0077 0.1056 0.1056 0.2066 0.2066 0.2882 0.2882 0.2944 0.2944 0.3225 0.3225 0.4050 0.4050 0.4204 0.4204 0.5417 0.5417 0.6006 0.6006 0.6633 0.6633 0.7462 0.7462 0.7930 0.7930 0.8799 0.8799 0.8990 0.8990 0.9494 0.9494 0.9675 0.9675 1.0181 1.0181 1.0599 1.0599 1.0922 1.0922 1.1221 1.1221 1.1338 1.1338 1.1621 1.1621 1.1727 1.1727 3.3458 3.3458 3.6948 3.6948 3.8470 3.8470 3.8907 3.8907 3.9469 3.9469 3.9652 3.9652 3.9810 3.9810 4.0343 4.0343 4.0383 4.0383 4.0708 4.0708 4.0897 4.0897 4.1538 4.1538 4.4303 4.4303 4.6260 4.6260 5.0953 5.0953 5.5337 5.5337 5.9314 5.9314 6.0795 6.0795 6.3537 6.3537 6.3592 6.3592 9.7023 9.7023 10.5713 10.5713 11.2452 11.2452 11.4521 11.4521 11.5736 11.5736 11.7960 11.7960 12.1522 12.1522 12.3452 12.3454 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 0.9999 0.9999 0.9996 0.9996 0.9789 0.9789 0.9721 0.9721 0.7620 0.7620 0.4427 0.4427 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734-0.0000 ( 14585 PWs) bands (ev): -21.0098 -21.0098 -20.9694 -20.9694 -20.9425 -20.9425 -20.9174 -20.9174 -19.2896 -19.2896 -19.1605 -19.1605 -19.0493 -19.0493 -18.9466 -18.9466 -18.8660 -18.8660 -18.8646 -18.8646 -18.8453 -18.8453 -18.8021 -18.8021 -18.2559 -18.2559 -18.2467 -18.2467 -18.2239 -18.2239 -18.2116 -18.2116 -18.1129 -18.1129 -18.0953 -18.0953 -18.0900 -18.0900 -18.0675 -18.0675 -5.8423 -5.8423 -5.7729 -5.7729 -5.7024 -5.7024 -5.5967 -5.5967 -5.1037 -5.1037 -4.9913 -4.9913 -4.9339 -4.9339 -4.8390 -4.8390 -4.7835 -4.7835 -4.7481 -4.7481 -4.6535 -4.6535 -4.6470 -4.6470 -2.9233 -2.9233 -2.7335 -2.7335 -2.4691 -2.4691 -2.1903 -2.1903 -1.9518 -1.9518 -1.7654 -1.7654 -1.5781 -1.5781 -1.5050 -1.5050 -1.4213 -1.4213 -1.3818 -1.3818 -1.3643 -1.3643 -1.3374 -1.3374 -1.3255 -1.3255 -1.2131 -1.2131 -1.2056 -1.2056 -1.1393 -1.1393 -1.0169 -1.0169 -0.8680 -0.8680 -0.8147 -0.8147 -0.6328 -0.6328 -0.4115 -0.4115 -0.2757 -0.2757 -0.1793 -0.1793 -0.0484 -0.0484 0.0380 0.0380 0.1384 0.1384 0.2919 0.2919 0.3152 0.3152 0.3326 0.3326 0.3492 0.3492 0.3626 0.3626 0.4640 0.4640 0.5262 0.5262 0.5690 0.5690 0.7020 0.7020 0.7276 0.7276 0.7972 0.7972 0.8457 0.8457 0.8826 0.8826 0.9512 0.9512 0.9556 0.9556 1.0239 1.0239 1.0724 1.0724 1.0820 1.0820 1.1268 1.1268 1.1289 1.1289 1.1391 1.1391 1.1699 1.1699 3.3450 3.3450 3.6809 3.6809 3.8877 3.8877 3.8954 3.8954 3.9350 3.9350 3.9625 3.9625 3.9773 3.9773 4.0177 4.0177 4.0528 4.0528 4.0699 4.0699 4.0999 4.0999 4.1459 4.1459 4.4303 4.4303 4.6290 4.6290 5.0872 5.0872 5.5301 5.5301 5.9248 5.9248 6.0726 6.0726 6.3593 6.3593 6.3651 6.3651 9.7290 9.7290 10.7315 10.7315 11.2981 11.2981 11.4493 11.4493 11.6590 11.6590 11.7347 11.7347 12.1071 12.1071 12.2404 12.2405 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 0.9999 0.9999 0.9997 0.9997 0.9937 0.9937 0.9227 0.9227 0.7731 0.7731 0.2734 0.2734 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734-0.2732 ( 14590 PWs) bands (ev): -20.9932 -20.9932 -20.9596 -20.9596 -20.9565 -20.9565 -20.9305 -20.9305 -19.2395 -19.2395 -19.1243 -19.1243 -19.1133 -19.1133 -19.0096 -19.0096 -18.8537 -18.8537 -18.8465 -18.8465 -18.8364 -18.8364 -18.8095 -18.8095 -18.2475 -18.2475 -18.2391 -18.2391 -18.2306 -18.2306 -18.2201 -18.2201 -18.1051 -18.1051 -18.0945 -18.0945 -18.0862 -18.0862 -18.0731 -18.0731 -5.7961 -5.7961 -5.7296 -5.7296 -5.7148 -5.7148 -5.6295 -5.6295 -5.0356 -5.0356 -4.9472 -4.9472 -4.9206 -4.9206 -4.8427 -4.8427 -4.7955 -4.7955 -4.7594 -4.7594 -4.7527 -4.7527 -4.7281 -4.7281 -2.7268 -2.7268 -2.5050 -2.5050 -2.4878 -2.4878 -2.1293 -2.1293 -2.0242 -2.0242 -1.8186 -1.8186 -1.7847 -1.7847 -1.7555 -1.7555 -1.4047 -1.4047 -1.3698 -1.3698 -1.3572 -1.3572 -1.3369 -1.3369 -1.1648 -1.1648 -1.1433 -1.1433 -1.1048 -1.1048 -1.0715 -1.0715 -0.9849 -0.9849 -0.8800 -0.8800 -0.7291 -0.7291 -0.6702 -0.6702 -0.6266 -0.6266 -0.5502 -0.5502 -0.4440 -0.4440 -0.2184 -0.2184 -0.0197 -0.0197 0.0684 0.0684 0.0876 0.0876 0.1402 0.1402 0.4499 0.4499 0.4754 0.4754 0.5284 0.5284 0.6230 0.6230 0.6630 0.6630 0.7258 0.7258 0.7931 0.7931 0.8295 0.8295 0.8581 0.8581 0.8826 0.8826 0.8973 0.8973 0.9256 0.9256 0.9533 0.9533 0.9772 0.9772 0.9864 0.9864 1.0032 1.0032 1.0917 1.0917 1.1053 1.1053 1.1358 1.1358 1.1568 1.1568 3.4968 3.4968 3.7730 3.7730 3.7917 3.7917 3.9321 3.9321 3.9585 3.9585 3.9665 3.9665 3.9768 3.9768 4.0146 4.0146 4.0470 4.0470 4.0731 4.0731 4.0986 4.0986 4.1214 4.1214 4.6663 4.6663 5.0098 5.0098 5.0196 5.0196 5.6534 5.6534 5.7441 5.7441 6.0786 6.0786 6.0944 6.0944 6.1692 6.1692 10.1368 10.1368 10.9794 10.9794 11.1348 11.1348 11.6291 11.6291 11.7087 11.7087 11.7853 11.7853 11.8350 11.8350 12.0788 12.0788 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 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9950 0.9950 0.9485 0.9485 0.7296 0.7296 0.2922 0.2922 0.0720 0.0720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2734-0.2732 ( 14590 PWs) bands (ev): -20.9932 -20.9932 -20.9596 -20.9596 -20.9565 -20.9565 -20.9305 -20.9305 -19.2395 -19.2395 -19.1243 -19.1243 -19.1133 -19.1133 -19.0096 -19.0096 -18.8537 -18.8537 -18.8465 -18.8465 -18.8365 -18.8365 -18.8095 -18.8095 -18.2475 -18.2475 -18.2391 -18.2391 -18.2306 -18.2306 -18.2201 -18.2201 -18.1051 -18.1051 -18.0945 -18.0945 -18.0862 -18.0862 -18.0731 -18.0731 -5.7961 -5.7961 -5.7296 -5.7296 -5.7148 -5.7148 -5.6295 -5.6295 -5.0356 -5.0356 -4.9472 -4.9472 -4.9206 -4.9206 -4.8427 -4.8427 -4.7955 -4.7955 -4.7594 -4.7594 -4.7527 -4.7527 -4.7281 -4.7281 -2.7268 -2.7268 -2.5050 -2.5050 -2.4878 -2.4878 -2.1293 -2.1293 -2.0242 -2.0242 -1.8186 -1.8186 -1.7847 -1.7847 -1.7555 -1.7555 -1.4047 -1.4047 -1.3698 -1.3698 -1.3572 -1.3572 -1.3369 -1.3369 -1.1648 -1.1648 -1.1433 -1.1433 -1.1048 -1.1048 -1.0715 -1.0715 -0.9849 -0.9849 -0.8800 -0.8800 -0.7291 -0.7291 -0.6702 -0.6702 -0.6266 -0.6266 -0.5502 -0.5502 -0.4440 -0.4440 -0.2184 -0.2184 -0.0197 -0.0197 0.0684 0.0684 0.0876 0.0876 0.1402 0.1402 0.4499 0.4499 0.4754 0.4754 0.5284 0.5284 0.6230 0.6230 0.6630 0.6630 0.7258 0.7258 0.7931 0.7931 0.8295 0.8295 0.8581 0.8581 0.8826 0.8826 0.8973 0.8973 0.9256 0.9256 0.9533 0.9533 0.9772 0.9772 0.9864 0.9864 1.0032 1.0032 1.0917 1.0917 1.1053 1.1053 1.1358 1.1358 1.1568 1.1568 3.4968 3.4968 3.7730 3.7730 3.7917 3.7917 3.9321 3.9321 3.9585 3.9585 3.9665 3.9665 3.9768 3.9768 4.0146 4.0146 4.0470 4.0470 4.0731 4.0731 4.0986 4.0986 4.1214 4.1214 4.6663 4.6663 5.0098 5.0098 5.0196 5.0196 5.6534 5.6534 5.7441 5.7441 6.0786 6.0786 6.0944 6.0944 6.1692 6.1692 10.1368 10.1368 10.9794 10.9794 11.1348 11.1348 11.6291 11.6291 11.7087 11.7087 11.7853 11.7853 11.8350 11.8350 12.0788 12.0788 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 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9950 0.9950 0.9485 0.9485 0.7296 0.7296 0.2922 0.2922 0.0720 0.0720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.2734 0.2732 ( 14590 PWs) bands (ev): -20.9932 -20.9932 -20.9596 -20.9596 -20.9565 -20.9565 -20.9305 -20.9305 -19.2395 -19.2395 -19.1243 -19.1243 -19.1133 -19.1133 -19.0096 -19.0096 -18.8537 -18.8537 -18.8465 -18.8465 -18.8364 -18.8364 -18.8095 -18.8095 -18.2475 -18.2475 -18.2391 -18.2391 -18.2306 -18.2306 -18.2201 -18.2201 -18.1051 -18.1051 -18.0945 -18.0945 -18.0862 -18.0862 -18.0731 -18.0731 -5.7961 -5.7961 -5.7296 -5.7296 -5.7148 -5.7148 -5.6295 -5.6295 -5.0356 -5.0356 -4.9472 -4.9472 -4.9206 -4.9206 -4.8427 -4.8427 -4.7955 -4.7955 -4.7594 -4.7594 -4.7527 -4.7527 -4.7281 -4.7281 -2.7268 -2.7268 -2.5050 -2.5050 -2.4878 -2.4878 -2.1293 -2.1293 -2.0242 -2.0242 -1.8186 -1.8186 -1.7847 -1.7847 -1.7555 -1.7555 -1.4047 -1.4047 -1.3698 -1.3698 -1.3572 -1.3572 -1.3369 -1.3369 -1.1648 -1.1648 -1.1433 -1.1433 -1.1048 -1.1048 -1.0715 -1.0715 -0.9849 -0.9849 -0.8800 -0.8800 -0.7291 -0.7291 -0.6702 -0.6702 -0.6266 -0.6266 -0.5502 -0.5502 -0.4440 -0.4440 -0.2184 -0.2184 -0.0197 -0.0197 0.0684 0.0684 0.0876 0.0876 0.1402 0.1402 0.4499 0.4499 0.4754 0.4754 0.5284 0.5284 0.6230 0.6230 0.6630 0.6630 0.7258 0.7258 0.7931 0.7931 0.8295 0.8295 0.8581 0.8581 0.8826 0.8826 0.8973 0.8973 0.9256 0.9256 0.9533 0.9533 0.9772 0.9772 0.9864 0.9864 1.0032 1.0032 1.0917 1.0917 1.1053 1.1053 1.1358 1.1358 1.1568 1.1568 3.4968 3.4968 3.7730 3.7730 3.7917 3.7917 3.9321 3.9321 3.9585 3.9585 3.9665 3.9665 3.9768 3.9768 4.0146 4.0146 4.0470 4.0470 4.0731 4.0731 4.0986 4.0986 4.1214 4.1214 4.6663 4.6663 5.0098 5.0098 5.0196 5.0196 5.6534 5.6534 5.7441 5.7441 6.0786 6.0786 6.0944 6.0944 6.1692 6.1692 10.1368 10.1368 10.9794 10.9794 11.1348 11.1348 11.6291 11.6291 11.7087 11.7087 11.7853 11.7853 11.8350 11.8350 12.0788 12.0788 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 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9950 0.9950 0.9485 0.9485 0.7296 0.7296 0.2922 0.2922 0.0720 0.0720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2734-0.2732 ( 14574 PWs) bands (ev): -20.9914 -20.9914 -20.9588 -20.9588 -20.9557 -20.9557 -20.9302 -20.9302 -19.2433 -19.2433 -19.1242 -19.1242 -19.1137 -19.1137 -19.0090 -19.0090 -18.8529 -18.8529 -18.8463 -18.8463 -18.8364 -18.8364 -18.8090 -18.8090 -18.2087 -18.2087 -18.2055 -18.2055 -18.1982 -18.1982 -18.1925 -18.1925 -18.1316 -18.1316 -18.1301 -18.1301 -18.1263 -18.1263 -18.1126 -18.1126 -5.7979 -5.7979 -5.7260 -5.7260 -5.7116 -5.7116 -5.6275 -5.6275 -5.0388 -5.0388 -4.9415 -4.9415 -4.9144 -4.9144 -4.8430 -4.8430 -4.7941 -4.7941 -4.7567 -4.7567 -4.7493 -4.7493 -4.7256 -4.7256 -2.7237 -2.7237 -2.4957 -2.4957 -2.4805 -2.4805 -2.1309 -2.1309 -2.0070 -2.0070 -1.8236 -1.8236 -1.7870 -1.7870 -1.7575 -1.7575 -1.2754 -1.2754 -1.2735 -1.2735 -1.2474 -1.2474 -1.2275 -1.2275 -1.1641 -1.1641 -1.1384 -1.1384 -1.1149 -1.1149 -1.0975 -1.0975 -0.9283 -0.9283 -0.9238 -0.9238 -0.7514 -0.7514 -0.6648 -0.6648 -0.6300 -0.6300 -0.5353 -0.5353 -0.3997 -0.3997 -0.2283 -0.2283 -0.1020 -0.1020 -0.0945 -0.0945 -0.0155 -0.0155 0.0098 0.0098 0.4409 0.4409 0.4743 0.4743 0.5192 0.5192 0.5308 0.5308 0.6216 0.6216 0.6920 0.6920 0.7700 0.7700 0.8140 0.8140 0.8675 0.8675 0.8888 0.8888 0.9083 0.9083 0.9207 0.9207 0.9416 0.9416 0.9544 0.9544 0.9830 0.9830 1.0034 1.0034 1.0905 1.0905 1.1097 1.1097 1.1247 1.1247 1.1651 1.1651 3.4969 3.4969 3.7731 3.7731 3.7924 3.7924 3.9258 3.9258 3.9583 3.9583 3.9688 3.9688 3.9854 3.9854 4.0169 4.0169 4.0558 4.0558 4.0694 4.0694 4.1008 4.1008 4.1335 4.1335 4.6653 4.6653 5.0129 5.0129 5.0215 5.0215 5.7034 5.7034 5.7441 5.7441 6.1296 6.1296 6.1427 6.1427 6.2370 6.2370 10.7894 10.7894 11.1434 11.1434 11.2499 11.2499 11.6021 11.6021 11.6458 11.6458 11.7246 11.7246 11.9200 11.9200 12.1843 12.1843 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 0.9999 0.9999 0.9998 0.9998 0.9994 0.9994 0.9941 0.9941 0.9059 0.9059 0.7792 0.7792 0.2601 0.2601 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0866 ev ! total energy = -1262.35287720 Ry Harris-Foulkes estimate = -1262.35287720 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -575.91575254 Ry hartree contribution = 405.84936933 Ry xc contribution = -353.62947143 Ry ewald contribution = -738.65394289 Ry smearing contrib. (-TS) = -0.00307966 Ry convergence has been achieved in 34 iterations Writing output data file RbFeF4.save init_run : 17.14s CPU 11.00s WALL ( 1 calls) electrons : 1167.87s CPU 794.17s WALL ( 1 calls) Called by init_run: wfcinit : 14.86s CPU 9.60s WALL ( 1 calls) potinit : 0.37s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 874.78s CPU 637.87s WALL ( 34 calls) sum_band : 265.65s CPU 140.01s WALL ( 34 calls) v_of_rho : 0.85s CPU 0.43s WALL ( 35 calls) v_h : 0.06s CPU 0.03s WALL ( 35 calls) v_xc : 0.79s CPU 0.40s WALL ( 35 calls) newd : 25.67s CPU 15.18s WALL ( 35 calls) mix_rho : 0.85s CPU 0.45s WALL ( 34 calls) Called by c_bands: init_us_2 : 5.75s CPU 2.96s WALL ( 1311 calls) cegterg : 812.50s CPU 605.33s WALL ( 646 calls) Called by sum_band: sum_band:bec : 27.98s CPU 14.19s WALL ( 646 calls) addusdens : 16.10s CPU 10.81s WALL ( 34 calls) Called by *egterg: h_psi : 560.22s CPU 362.13s WALL ( 1664 calls) s_psi : 60.00s CPU 59.01s WALL ( 1664 calls) g_psi : 1.02s CPU 1.03s WALL ( 999 calls) cdiaghg : 84.57s CPU 85.78s WALL ( 1645 calls) cegterg:over : 32.12s CPU 32.07s WALL ( 999 calls) cegterg:upda : 21.79s CPU 21.87s WALL ( 999 calls) cegterg:last : 14.69s CPU 14.68s WALL ( 646 calls) cdiaghg:chol : 5.29s CPU 5.49s WALL ( 1645 calls) cdiaghg:inve : 4.14s CPU 4.17s WALL ( 1645 calls) cdiaghg:para : 7.36s CPU 7.71s WALL ( 3290 calls) Called by h_psi: h_psi:vloc : 411.30s CPU 244.29s WALL ( 1664 calls) h_psi:vnl : 144.51s CPU 114.58s WALL ( 1664 calls) add_vuspsi : 68.83s CPU 56.27s WALL ( 1664 calls) General routines calbec : 143.60s CPU 92.90s WALL ( 2310 calls) fft : 2.58s CPU 1.38s WALL ( 1069 calls) ffts : 0.36s CPU 0.20s WALL ( 276 calls) fftw : 507.43s CPU 289.57s WALL ( 1453936 calls) interpolate : 0.80s CPU 0.44s WALL ( 276 calls) Parallel routines fft_scatter : 199.37s CPU 124.45s WALL ( 1455281 calls) PWSCF : 19m56.04s CPU 13m39.56s WALL This run was terminated on: 0:46:47 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=