Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:31: 9 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), running on 72 processors 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 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 k-point group (pool) 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 54 54 14 2430 2430 348 Max 55 55 15 2434 2434 355 Sum 3901 3901 1069 175131 175131 25371 bravais-lattice index = 14 lattice parameter (alat) = 13.3285 a.u. unit-cell volume = 1811.7330 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.328523 celldm(2)= 1.000000 celldm(3)= 0.886129 celldm(4)= 0.050487 celldm(5)= 0.050487 celldm(6)= 0.501863 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.501863 0.864947 0.000000 ) a(3) = ( 0.044738 0.025765 0.884624 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.580224 -0.033673 ) b(2) = ( 0.000000 1.156140 -0.033673 ) b(3) = ( 0.000000 0.000000 1.130424 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.2826061), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5652122), wk = 0.0156250 k( 4) = ( 0.0000000 0.2890350 -0.0084183), wk = 0.0312500 k( 5) = ( 0.0000000 0.2890350 0.2741878), wk = 0.0312500 k( 6) = ( 0.0000000 0.2890350 -0.5736305), wk = 0.0312500 k( 7) = ( 0.0000000 0.2890350 -0.2910244), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5780700 0.0168367), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5780700 0.2994428), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5780700 -0.5483755), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1450559 -0.0084183), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1450559 0.2741878), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1450559 -0.5736305), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1450559 -0.2910244), wk = 0.0312500 k( 15) = ( 0.2500000 0.1439791 -0.0168367), wk = 0.0312500 k( 16) = ( 0.2500000 0.1439791 0.2657694), wk = 0.0312500 k( 17) = ( 0.2500000 0.1439791 -0.5820488), wk = 0.0312500 k( 18) = ( 0.2500000 0.1439791 -0.2994428), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7231259 0.0084183), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7231259 0.2910244), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7231259 -0.5567939), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7231259 -0.2741878), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4340909 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4340909 0.2826061), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4340909 -0.5652122), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4340909 -0.2826061), wk = 0.0312500 k( 27) = ( -0.5000000 0.2901119 0.0168367), wk = 0.0156250 k( 28) = ( -0.5000000 0.2901119 0.2994428), wk = 0.0312500 k( 29) = ( -0.5000000 0.2901119 -0.5483755), wk = 0.0156250 k( 30) = ( -0.5000000 0.5791468 0.0084183), wk = 0.0312500 k( 31) = ( -0.5000000 0.5791468 0.2910244), wk = 0.0312500 k( 32) = ( -0.5000000 0.5791468 -0.5567939), wk = 0.0312500 k( 33) = ( -0.5000000 0.5791468 -0.2741878), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2879581 0.0336733), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2879581 0.3162794), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2879581 -0.5315389), wk = 0.0156250 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 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), 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) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 175131 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 634, 106) NL pseudopotentials 1.64 Mb ( 317, 340) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2434) G-vector shells 0.02 Mb ( 2328) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.10 Mb ( 634, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.10 Mb ( 340, 2, 106) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.95143, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 88.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 34.3 secs total energy = -667.04775473 Ry Harris-Foulkes estimate = -669.85012709 Ry estimated scf accuracy < 3.34769049 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 4.0 total cpu time spent up to now is 63.2 secs total energy = -662.56256718 Ry Harris-Foulkes estimate = -677.98040957 Ry estimated scf accuracy < 69.81070089 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 3.1 total cpu time spent up to now is 87.0 secs total energy = -669.11348559 Ry Harris-Foulkes estimate = -669.62701195 Ry estimated scf accuracy < 11.66678246 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 1.0 total cpu time spent up to now is 103.4 secs total energy = -669.27639840 Ry Harris-Foulkes estimate = -669.40006611 Ry estimated scf accuracy < 1.97140440 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 119.7 secs total energy = -669.32132036 Ry Harris-Foulkes estimate = -669.35506291 Ry estimated scf accuracy < 1.48319920 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 136.0 secs total energy = -669.31026885 Ry Harris-Foulkes estimate = -669.33438434 Ry estimated scf accuracy < 0.17816108 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.5 total cpu time spent up to now is 153.8 secs total energy = -669.31001181 Ry Harris-Foulkes estimate = -669.32955700 Ry estimated scf accuracy < 1.18654253 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 1.8 total cpu time spent up to now is 170.9 secs total energy = -669.31061924 Ry Harris-Foulkes estimate = -669.31628004 Ry estimated scf accuracy < 0.12900330 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.2 total cpu time spent up to now is 187.4 secs total energy = -669.31305825 Ry Harris-Foulkes estimate = -669.31947974 Ry estimated scf accuracy < 0.57269731 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 203.8 secs total energy = -669.31509440 Ry Harris-Foulkes estimate = -669.31574605 Ry estimated scf accuracy < 0.04466664 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 3.0 total cpu time spent up to now is 222.3 secs total energy = -669.31541404 Ry Harris-Foulkes estimate = -669.31549086 Ry estimated scf accuracy < 0.00092348 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 9.3 total cpu time spent up to now is 249.3 secs total energy = -669.31544823 Ry Harris-Foulkes estimate = -669.31547568 Ry estimated scf accuracy < 0.00022596 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 1.1 total cpu time spent up to now is 265.8 secs total energy = -669.31544611 Ry Harris-Foulkes estimate = -669.31547398 Ry estimated scf accuracy < 0.00081798 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 283.1 secs total energy = -669.31545407 Ry Harris-Foulkes estimate = -669.31546680 Ry estimated scf accuracy < 0.00046987 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 299.6 secs total energy = -669.31545936 Ry Harris-Foulkes estimate = -669.31546506 Ry estimated scf accuracy < 0.00013242 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 315.9 secs total energy = -669.31546013 Ry Harris-Foulkes estimate = -669.31546284 Ry estimated scf accuracy < 0.00006809 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 332.3 secs total energy = -669.31546075 Ry Harris-Foulkes estimate = -669.31546148 Ry estimated scf accuracy < 0.00001160 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 349.7 secs total energy = -669.31546097 Ry Harris-Foulkes estimate = -669.31546146 Ry estimated scf accuracy < 0.00002216 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 366.1 secs total energy = -669.31546121 Ry Harris-Foulkes estimate = -669.31546126 Ry estimated scf accuracy < 0.00000262 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 382.5 secs total energy = -669.31546123 Ry Harris-Foulkes estimate = -669.31546125 Ry estimated scf accuracy < 0.00000066 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-10, avg # of iterations = 1.0 total cpu time spent up to now is 398.8 secs total energy = -669.31546124 Ry Harris-Foulkes estimate = -669.31546125 Ry estimated scf accuracy < 0.00000011 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 415.2 secs total energy = -669.31546124 Ry Harris-Foulkes estimate = -669.31546124 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.2 total cpu time spent up to now is 431.7 secs total energy = -669.31546124 Ry Harris-Foulkes estimate = -669.31546124 Ry estimated scf accuracy < 0.00000005 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 448.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21881 PWs) bands (ev): -65.5217 -65.5217 -65.5138 -65.5138 -37.6183 -37.6183 -37.5982 -37.5982 -36.6869 -36.6869 -36.6563 -36.6563 -36.5863 -36.5863 -36.5809 -36.5809 -21.6418 -21.6418 -21.6376 -21.6376 -10.8700 -10.8700 -10.3945 -10.3945 -10.2957 -10.2957 -10.2749 -10.2749 -10.2090 -10.2090 -10.1940 -10.1940 -6.3713 -6.3713 -6.3292 -6.3292 -5.5174 -5.5174 -5.5093 -5.5093 -5.4658 -5.4658 -5.4481 -5.4481 -0.7678 -0.7678 -0.1787 -0.1787 0.0614 0.0614 0.5390 0.5390 0.6029 0.6029 0.8825 0.8825 0.8983 0.8983 1.0363 1.0363 1.1183 1.1183 1.2172 1.2172 1.2543 1.2543 1.6063 1.6063 1.7054 1.7054 2.0876 2.0876 2.1065 2.1065 2.3357 2.3357 2.4108 2.4108 2.5715 2.5715 4.7940 4.7940 5.6709 5.6709 5.6988 5.6988 5.7174 5.7174 5.7401 5.7401 6.4030 6.4030 6.4872 6.4872 6.5656 6.5656 7.1362 7.1362 7.2694 7.2694 8.0200 8.0200 10.1719 10.1719 10.3170 10.3171 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 0.9990 0.9990 0.9921 0.9921 0.9696 0.9696 0.8575 0.8575 0.0000 0.0000 0.0000 0.0000 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 0.2826 ( 21842 PWs) bands (ev): -65.5202 -65.5202 -65.5139 -65.5139 -37.6154 -37.6154 -37.6006 -37.6006 -36.6824 -36.6824 -36.6596 -36.6596 -36.5861 -36.5861 -36.5822 -36.5822 -21.6411 -21.6411 -21.6381 -21.6381 -10.8109 -10.8109 -10.4801 -10.4801 -10.2846 -10.2846 -10.2631 -10.2631 -10.2056 -10.2056 -10.2034 -10.2034 -6.3649 -6.3649 -6.3359 -6.3359 -5.5070 -5.5070 -5.5036 -5.5036 -5.4725 -5.4725 -5.4599 -5.4599 -0.6524 -0.6524 -0.2786 -0.2786 0.2990 0.2990 0.5178 0.5178 0.5500 0.5500 0.7840 0.7840 0.8348 0.8348 0.9866 0.9866 0.9945 0.9945 1.2957 1.2957 1.3258 1.3258 1.6825 1.6825 1.8198 1.8198 1.9110 1.9110 2.1658 2.1658 2.3239 2.3239 2.4034 2.4034 2.5041 2.5041 5.0507 5.0507 5.6856 5.6856 5.7051 5.7051 5.7308 5.7308 5.7409 5.7409 6.1957 6.1957 6.5170 6.5170 6.6145 6.6145 7.0372 7.0372 7.1962 7.1962 8.5581 8.5581 9.5948 9.5948 9.8470 9.8470 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 0.9970 0.9970 0.9875 0.9875 0.9225 0.9225 0.8503 0.8503 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5652 ( 21866 PWs) bands (ev): -65.5196 -65.5196 -65.5154 -65.5154 -37.6109 -37.6109 -37.6049 -37.6049 -36.6752 -36.6752 -36.6661 -36.6661 -36.5856 -36.5856 -36.5841 -36.5841 -21.6397 -21.6397 -21.6394 -21.6394 -10.6707 -10.6707 -10.6423 -10.6423 -10.2697 -10.2697 -10.2458 -10.2458 -10.2166 -10.2166 -10.2119 -10.2119 -6.3523 -6.3523 -6.3491 -6.3491 -5.4945 -5.4945 -5.4901 -5.4901 -5.4822 -5.4822 -5.4788 -5.4788 -0.4368 -0.4368 -0.4161 -0.4161 0.4615 0.4615 0.5409 0.5409 0.6080 0.6080 0.6514 0.6514 0.8828 0.8828 0.8976 0.8976 1.1157 1.1157 1.1249 1.1249 1.2594 1.2594 1.2622 1.2622 2.1065 2.1065 2.1595 2.1595 2.2824 2.2824 2.2927 2.2927 2.3251 2.3251 2.3695 2.3695 5.6002 5.6002 5.6060 5.6060 5.6980 5.6980 5.7017 5.7017 5.7390 5.7390 5.7417 5.7417 6.5899 6.5899 6.6686 6.6686 6.9492 6.9492 7.1195 7.1195 9.5116 9.5116 9.5412 9.5412 9.9037 9.9038 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 0.9925 0.9925 0.9902 0.9902 0.8667 0.8667 0.8421 0.8421 0.0000 0.0000 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 0.2890-0.0084 ( 21869 PWs) bands (ev): -65.5210 -65.5210 -65.5142 -65.5142 -37.6183 -37.6183 -37.5981 -37.5981 -36.6869 -36.6869 -36.6562 -36.6562 -36.5863 -36.5863 -36.5807 -36.5807 -21.6412 -21.6412 -21.6380 -21.6380 -10.8372 -10.8372 -10.3746 -10.3746 -10.3415 -10.3415 -10.2888 -10.2888 -10.2247 -10.2247 -10.1989 -10.1989 -6.3543 -6.3543 -6.3242 -6.3242 -5.5041 -5.5041 -5.4792 -5.4792 -5.4632 -5.4632 -5.4379 -5.4379 -0.5774 -0.5774 -0.1839 -0.1839 0.1729 0.1729 0.5607 0.5607 0.6691 0.6691 0.8291 0.8291 0.8700 0.8700 1.0001 1.0001 1.1555 1.1555 1.2098 1.2098 1.2841 1.2841 1.5031 1.5031 1.6237 1.6237 1.8922 1.8922 1.9250 1.9250 2.1473 2.1473 2.3255 2.3255 2.4342 2.4342 4.8421 4.8421 5.6779 5.6779 5.7118 5.7118 5.7350 5.7350 5.8202 5.8202 6.4096 6.4096 6.5059 6.5059 6.5504 6.5504 7.0370 7.0370 7.2004 7.2004 8.5732 8.5732 10.2840 10.2840 10.5057 10.5058 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 0.9983 0.9983 0.9796 0.9796 0.8972 0.8972 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 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 0.2890 0.2742 ( 21887 PWs) bands (ev): -65.5208 -65.5208 -65.5149 -65.5149 -37.6155 -37.6155 -37.6006 -37.6006 -36.6825 -36.6825 -36.6597 -36.6597 -36.5863 -36.5863 -36.5823 -36.5823 -21.6409 -21.6409 -21.6383 -21.6383 -10.7718 -10.7718 -10.4605 -10.4605 -10.3355 -10.3355 -10.2732 -10.2732 -10.2351 -10.2351 -10.2012 -10.2012 -6.3501 -6.3501 -6.3265 -6.3265 -5.4965 -5.4965 -5.4772 -5.4772 -5.4649 -5.4649 -5.4437 -5.4437 -0.4717 -0.4717 -0.2267 -0.2267 0.3509 0.3509 0.5078 0.5078 0.5995 0.5995 0.7172 0.7172 0.8794 0.8794 0.9220 0.9220 1.0351 1.0351 1.1925 1.1925 1.3104 1.3104 1.7266 1.7266 1.7935 1.7935 1.8540 1.8540 1.9604 1.9604 2.0584 2.0584 2.3128 2.3128 2.3322 2.3322 5.0939 5.0939 5.6890 5.6890 5.7166 5.7166 5.7313 5.7313 5.8010 5.8010 6.2165 6.2165 6.4763 6.4763 6.5638 6.5638 6.9809 6.9809 7.1101 7.1101 9.0670 9.0670 9.7863 9.7863 10.1627 10.1627 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 0.9961 0.9961 0.9713 0.9713 0.9200 0.9200 0.0640 0.0640 0.0000 0.0000 0.0000 0.0000 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 0.2890-0.5736 ( 21901 PWs) bands (ev): -65.5201 -65.5201 -65.5159 -65.5159 -37.6110 -37.6110 -37.6050 -37.6050 -36.6753 -36.6753 -36.6661 -36.6661 -36.5858 -36.5858 -36.5842 -36.5842 -21.6398 -21.6398 -21.6392 -21.6392 -10.6361 -10.6361 -10.6061 -10.6061 -10.3147 -10.3147 -10.2788 -10.2788 -10.2355 -10.2355 -10.2168 -10.2168 -6.3408 -6.3408 -6.3351 -6.3351 -5.4839 -5.4839 -5.4744 -5.4744 -5.4652 -5.4652 -5.4596 -5.4596 -0.3113 -0.3113 -0.2384 -0.2384 0.4372 0.4372 0.4926 0.4926 0.6035 0.6035 0.6610 0.6610 0.8418 0.8418 0.9700 0.9700 1.0504 1.0504 1.1354 1.1354 1.2166 1.2166 1.3057 1.3057 1.9116 1.9116 2.0122 2.0122 2.0977 2.0977 2.1534 2.1534 2.2391 2.2391 2.3061 2.3061 5.6330 5.6330 5.6541 5.6541 5.7004 5.7004 5.7170 5.7170 5.7496 5.7496 5.7695 5.7695 6.5497 6.5497 6.5974 6.5974 6.9248 6.9248 7.0066 7.0066 9.8752 9.8752 9.9335 9.9335 10.0891 10.0891 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 0.9999 0.9999 0.9997 0.9997 0.9911 0.9911 0.9705 0.9705 0.7492 0.7492 0.4086 0.4086 0.0000 0.0000 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 0.2890-0.2910 ( 21871 PWs) bands (ev): -65.5205 -65.5205 -65.5146 -65.5146 -37.6155 -37.6155 -37.6006 -37.6006 -36.6824 -36.6824 -36.6597 -36.6597 -36.5863 -36.5863 -36.5823 -36.5823 -21.6406 -21.6406 -21.6386 -21.6386 -10.7811 -10.7811 -10.4398 -10.4398 -10.3305 -10.3305 -10.2816 -10.2816 -10.2433 -10.2433 -10.2002 -10.2002 -6.3480 -6.3480 -6.3296 -6.3296 -5.4933 -5.4933 -5.4748 -5.4748 -5.4685 -5.4685 -5.4484 -5.4484 -0.4841 -0.4841 -0.1267 -0.1267 0.3136 0.3136 0.4427 0.4427 0.6231 0.6231 0.7499 0.7499 0.8433 0.8433 0.9438 0.9438 1.0555 1.0555 1.1993 1.1993 1.3292 1.3292 1.6282 1.6282 1.7066 1.7066 1.8030 1.8030 1.9778 1.9778 2.1321 2.1321 2.3097 2.3097 2.3932 2.3932 5.1126 5.1126 5.6945 5.6945 5.7230 5.7230 5.7379 5.7379 5.7944 5.7944 6.2106 6.2106 6.4992 6.4992 6.5693 6.5693 6.9877 6.9877 7.1065 7.1065 9.0622 9.0622 9.8215 9.8215 10.1220 10.1220 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 0.9942 0.9942 0.9549 0.9549 0.8760 0.8760 0.1001 0.1001 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5781 0.0168 ( 21884 PWs) bands (ev): -65.5213 -65.5213 -65.5144 -65.5144 -37.6183 -37.6183 -37.5981 -37.5981 -36.6869 -36.6869 -36.6563 -36.6563 -36.5864 -36.5864 -36.5808 -36.5808 -21.6403 -21.6403 -21.6388 -21.6388 -10.7961 -10.7961 -10.4147 -10.4147 -10.3085 -10.3085 -10.2942 -10.2942 -10.2840 -10.2840 -10.1954 -10.1954 -6.3340 -6.3340 -6.3228 -6.3228 -5.4862 -5.4862 -5.4698 -5.4698 -5.4425 -5.4425 -5.4290 -5.4290 -0.3504 -0.3504 -0.1828 -0.1828 0.4246 0.4246 0.4482 0.4482 0.7642 0.7642 0.8228 0.8228 0.8250 0.8250 1.0440 1.0440 1.1178 1.1178 1.2570 1.2570 1.3215 1.3215 1.3381 1.3381 1.4976 1.4976 1.5279 1.5279 1.6442 1.6442 2.1502 2.1502 2.2873 2.2873 2.3053 2.3053 4.8781 4.8781 5.6816 5.6816 5.7116 5.7116 5.7528 5.7528 5.8912 5.8912 6.4148 6.4148 6.5172 6.5172 6.5386 6.5386 6.8970 6.8970 7.2081 7.2081 9.5539 9.5539 9.7996 9.7996 10.6794 10.6794 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 0.9978 0.9978 0.9799 0.9799 0.7028 0.7028 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 k = 0.0000-0.5781 0.2994 ( 21895 PWs) bands (ev): -65.5209 -65.5209 -65.5150 -65.5150 -37.6155 -37.6155 -37.6007 -37.6007 -36.6825 -36.6825 -36.6598 -36.6598 -36.5863 -36.5863 -36.5824 -36.5824 -21.6401 -21.6401 -21.6389 -21.6389 -10.7322 -10.7322 -10.4227 -10.4227 -10.3649 -10.3649 -10.3161 -10.3161 -10.2712 -10.2712 -10.1986 -10.1986 -6.3315 -6.3315 -6.3224 -6.3224 -5.4811 -5.4811 -5.4679 -5.4679 -5.4426 -5.4426 -5.4319 -5.4319 -0.2739 -0.2739 -0.0559 -0.0559 0.3714 0.3714 0.4867 0.4867 0.6386 0.6386 0.7072 0.7072 0.8704 0.8704 0.9528 0.9528 1.0145 1.0145 1.1104 1.1104 1.2973 1.2973 1.4928 1.4928 1.6627 1.6627 1.7558 1.7558 1.8272 1.8272 1.9043 1.9043 2.1975 2.1975 2.3029 2.3029 5.1456 5.1456 5.6971 5.6971 5.7217 5.7217 5.7445 5.7445 5.8524 5.8524 6.2382 6.2382 6.4377 6.4377 6.5482 6.5482 6.8804 6.8804 7.0974 7.0974 9.8197 9.8197 9.8892 9.8892 10.7696 10.7696 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 0.9930 0.9930 0.9587 0.9587 0.8131 0.8131 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5781-0.5484 ( 21906 PWs) bands (ev): -65.5202 -65.5202 -65.5160 -65.5160 -37.6110 -37.6110 -37.6050 -37.6050 -36.6753 -36.6753 -36.6661 -36.6661 -36.5858 -36.5858 -36.5843 -36.5843 -21.6398 -21.6398 -21.6391 -21.6391 -10.5793 -10.5793 -10.5647 -10.5647 -10.3689 -10.3689 -10.3447 -10.3447 -10.2414 -10.2414 -10.2196 -10.2196 -6.3285 -6.3285 -6.3225 -6.3225 -5.4765 -5.4765 -5.4660 -5.4660 -5.4404 -5.4404 -5.4363 -5.4363 -0.1253 -0.1253 -0.0561 -0.0561 0.4194 0.4194 0.4564 0.4564 0.6451 0.6451 0.6862 0.6862 0.7303 0.7303 0.9288 0.9288 1.0918 1.0918 1.1089 1.1089 1.2395 1.2395 1.3064 1.3064 1.7100 1.7100 1.8092 1.8092 1.9160 1.9160 1.9687 1.9687 2.1898 2.1898 2.2827 2.2827 5.6696 5.6696 5.6736 5.6736 5.7118 5.7118 5.7254 5.7254 5.7772 5.7772 5.8038 5.8038 6.5035 6.5035 6.5234 6.5234 6.9073 6.9073 6.9204 6.9204 10.3444 10.3444 10.3633 10.3633 10.4253 10.4253 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 0.9991 0.9991 0.9987 0.9987 0.9796 0.9796 0.9465 0.9465 0.2825 0.2825 0.0527 0.0527 0.0000 0.0000 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 = 0.2500-0.1451-0.0084 ( 21869 PWs) bands (ev): -65.5210 -65.5210 -65.5142 -65.5142 -37.6183 -37.6183 -37.5981 -37.5981 -36.6869 -36.6869 -36.6562 -36.6562 -36.5863 -36.5863 -36.5807 -36.5807 -21.6412 -21.6412 -21.6380 -21.6380 -10.8372 -10.8372 -10.3746 -10.3746 -10.3415 -10.3415 -10.2888 -10.2888 -10.2247 -10.2247 -10.1989 -10.1989 -6.3543 -6.3543 -6.3242 -6.3242 -5.5041 -5.5041 -5.4792 -5.4792 -5.4632 -5.4632 -5.4379 -5.4379 -0.5774 -0.5774 -0.1839 -0.1839 0.1729 0.1729 0.5607 0.5607 0.6691 0.6691 0.8291 0.8291 0.8700 0.8700 1.0001 1.0001 1.1555 1.1555 1.2098 1.2098 1.2841 1.2841 1.5031 1.5031 1.6237 1.6237 1.8922 1.8922 1.9250 1.9250 2.1473 2.1473 2.3255 2.3255 2.4342 2.4342 4.8421 4.8421 5.6779 5.6779 5.7118 5.7118 5.7350 5.7350 5.8202 5.8202 6.4096 6.4096 6.5059 6.5059 6.5504 6.5504 7.0370 7.0370 7.2004 7.2004 8.5732 8.5732 10.2840 10.2840 10.5057 10.5058 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 0.9983 0.9983 0.9796 0.9796 0.8972 0.8972 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1451 0.2742 ( 21887 PWs) bands (ev): -65.5208 -65.5208 -65.5149 -65.5149 -37.6155 -37.6155 -37.6006 -37.6006 -36.6825 -36.6825 -36.6597 -36.6597 -36.5863 -36.5863 -36.5823 -36.5823 -21.6409 -21.6409 -21.6383 -21.6383 -10.7718 -10.7718 -10.4605 -10.4605 -10.3355 -10.3355 -10.2732 -10.2732 -10.2351 -10.2351 -10.2012 -10.2012 -6.3501 -6.3501 -6.3265 -6.3265 -5.4965 -5.4965 -5.4772 -5.4772 -5.4649 -5.4649 -5.4437 -5.4437 -0.4717 -0.4717 -0.2267 -0.2267 0.3509 0.3509 0.5078 0.5078 0.5995 0.5995 0.7172 0.7172 0.8794 0.8794 0.9220 0.9220 1.0351 1.0351 1.1925 1.1925 1.3104 1.3104 1.7266 1.7266 1.7935 1.7935 1.8540 1.8540 1.9604 1.9604 2.0584 2.0584 2.3128 2.3128 2.3322 2.3322 5.0939 5.0939 5.6890 5.6890 5.7166 5.7166 5.7313 5.7313 5.8010 5.8010 6.2165 6.2165 6.4763 6.4763 6.5638 6.5638 6.9809 6.9809 7.1101 7.1101 9.0670 9.0670 9.7863 9.7863 10.1627 10.1627 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 0.9961 0.9961 0.9713 0.9713 0.9200 0.9200 0.0640 0.0640 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1451-0.5736 ( 21901 PWs) bands (ev): -65.5201 -65.5201 -65.5159 -65.5159 -37.6110 -37.6110 -37.6050 -37.6050 -36.6753 -36.6753 -36.6661 -36.6661 -36.5858 -36.5858 -36.5842 -36.5842 -21.6398 -21.6398 -21.6392 -21.6392 -10.6361 -10.6361 -10.6061 -10.6061 -10.3147 -10.3147 -10.2788 -10.2788 -10.2355 -10.2355 -10.2168 -10.2168 -6.3408 -6.3408 -6.3351 -6.3351 -5.4839 -5.4839 -5.4744 -5.4744 -5.4652 -5.4652 -5.4596 -5.4596 -0.3113 -0.3113 -0.2384 -0.2384 0.4372 0.4372 0.4926 0.4926 0.6035 0.6035 0.6610 0.6610 0.8418 0.8418 0.9700 0.9700 1.0504 1.0504 1.1354 1.1354 1.2166 1.2166 1.3057 1.3057 1.9116 1.9116 2.0122 2.0122 2.0977 2.0977 2.1534 2.1534 2.2391 2.2391 2.3061 2.3061 5.6330 5.6330 5.6541 5.6541 5.7004 5.7004 5.7170 5.7170 5.7496 5.7496 5.7695 5.7695 6.5497 6.5497 6.5974 6.5974 6.9248 6.9248 7.0066 7.0066 9.8752 9.8752 9.9335 9.9335 10.0891 10.0891 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 0.9999 0.9999 0.9997 0.9997 0.9911 0.9911 0.9705 0.9705 0.7493 0.7493 0.4085 0.4085 0.0000 0.0000 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 = 0.2500-0.1451-0.2910 ( 21871 PWs) bands (ev): -65.5205 -65.5205 -65.5146 -65.5146 -37.6155 -37.6155 -37.6006 -37.6006 -36.6824 -36.6824 -36.6597 -36.6597 -36.5863 -36.5863 -36.5823 -36.5823 -21.6406 -21.6406 -21.6386 -21.6386 -10.7811 -10.7811 -10.4398 -10.4398 -10.3305 -10.3305 -10.2816 -10.2816 -10.2433 -10.2433 -10.2003 -10.2003 -6.3480 -6.3480 -6.3296 -6.3296 -5.4933 -5.4933 -5.4748 -5.4748 -5.4685 -5.4685 -5.4484 -5.4484 -0.4841 -0.4841 -0.1267 -0.1267 0.3136 0.3136 0.4427 0.4427 0.6231 0.6231 0.7499 0.7499 0.8433 0.8433 0.9438 0.9438 1.0555 1.0555 1.1993 1.1993 1.3292 1.3292 1.6282 1.6282 1.7066 1.7066 1.8030 1.8030 1.9778 1.9778 2.1321 2.1321 2.3097 2.3097 2.3932 2.3932 5.1126 5.1126 5.6945 5.6945 5.7230 5.7230 5.7379 5.7379 5.7944 5.7944 6.2106 6.2106 6.4992 6.4992 6.5693 6.5693 6.9877 6.9877 7.1065 7.1065 9.0622 9.0622 9.8215 9.8215 10.1220 10.1220 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 0.9942 0.9942 0.9549 0.9549 0.8760 0.8760 0.1001 0.1001 0.0000 0.0000 0.0000 0.0000 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 0.1440-0.0168 ( 21881 PWs) bands (ev): -65.5213 -65.5213 -65.5142 -65.5142 -37.6183 -37.6183 -37.5981 -37.5981 -36.6869 -36.6869 -36.6563 -36.6563 -36.5864 -36.5864 -36.5808 -36.5808 -21.6412 -21.6412 -21.6381 -21.6381 -10.8414 -10.8414 -10.3944 -10.3944 -10.3058 -10.3058 -10.3035 -10.3035 -10.2291 -10.2291 -10.1898 -10.1898 -6.3536 -6.3536 -6.3245 -6.3245 -5.5029 -5.5029 -5.4783 -5.4783 -5.4638 -5.4638 -5.4385 -5.4385 -0.5915 -0.5915 -0.2206 -0.2206 0.1631 0.1631 0.5372 0.5372 0.6927 0.6927 0.8443 0.8443 0.8671 0.8671 0.9649 0.9649 1.1741 1.1741 1.2466 1.2466 1.2603 1.2603 1.4992 1.4992 1.6662 1.6662 1.8916 1.8916 1.9193 1.9193 2.1811 2.1811 2.3233 2.3233 2.4603 2.4603 4.8289 4.8289 5.6745 5.6745 5.7092 5.7092 5.7414 5.7414 5.8067 5.8067 6.4110 6.4110 6.4902 6.4902 6.5808 6.5808 6.9763 6.9763 7.2721 7.2721 8.5812 8.5812 10.3006 10.3006 10.3237 10.3237 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 0.9987 0.9987 0.9831 0.9831 0.8452 0.8452 0.0430 0.0430 0.0000 0.0000 0.0000 0.0000 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 0.1440 0.2658 ( 21887 PWs) bands (ev): -65.5210 -65.5210 -65.5147 -65.5147 -37.6155 -37.6155 -37.6007 -37.6007 -36.6825 -36.6825 -36.6598 -36.6598 -36.5863 -36.5863 -36.5824 -36.5824 -21.6410 -21.6410 -21.6382 -21.6382 -10.7721 -10.7721 -10.4791 -10.4791 -10.3072 -10.3072 -10.2916 -10.2916 -10.2255 -10.2255 -10.2007 -10.2007 -6.3504 -6.3504 -6.3250 -6.3250 -5.4963 -5.4963 -5.4782 -5.4782 -5.4639 -5.4639 -5.4413 -5.4413 -0.4853 -0.4853 -0.2871 -0.2871 0.3009 0.3009 0.5553 0.5553 0.5866 0.5866 0.7468 0.7468 0.8769 0.8769 0.9223 0.9223 1.0339 1.0339 1.1786 1.1786 1.3129 1.3129 1.7502 1.7502 1.8236 1.8236 1.8985 1.8985 1.9819 1.9819 2.0288 2.0288 2.3014 2.3014 2.3786 2.3786 5.0723 5.0723 5.6795 5.6795 5.7154 5.7154 5.7303 5.7303 5.7967 5.7967 6.2143 6.2143 6.4373 6.4373 6.6014 6.6014 6.9139 6.9139 7.1995 7.1995 9.0605 9.0605 9.7003 9.7003 10.1422 10.1422 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 0.9981 0.9981 0.9736 0.9736 0.9253 0.9253 0.0860 0.0860 0.0000 0.0000 0.0000 0.0000 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 0.1440-0.5820 ( 21881 PWs) bands (ev): -65.5198 -65.5198 -65.5156 -65.5156 -37.6109 -37.6109 -37.6049 -37.6049 -36.6752 -36.6752 -36.6661 -36.6661 -36.5858 -36.5858 -36.5842 -36.5842 -21.6399 -21.6399 -21.6391 -21.6391 -10.6524 -10.6524 -10.6005 -10.6005 -10.2881 -10.2881 -10.2756 -10.2756 -10.2549 -10.2549 -10.2154 -10.2154 -6.3414 -6.3414 -6.3338 -6.3338 -5.4833 -5.4833 -5.4736 -5.4736 -5.4673 -5.4673 -5.4570 -5.4570 -0.3710 -0.3710 -0.2166 -0.2166 0.3685 0.3685 0.5041 0.5041 0.6103 0.6103 0.7138 0.7138 0.7833 0.7833 1.0028 1.0028 1.0499 1.0499 1.1205 1.1205 1.2715 1.2715 1.2931 1.2931 1.8401 1.8401 2.0073 2.0073 2.1103 2.1103 2.1854 2.1854 2.2674 2.2674 2.3914 2.3914 5.6131 5.6131 5.6465 5.6465 5.6996 5.6996 5.7171 5.7171 5.7444 5.7444 5.7759 5.7759 6.5033 6.5033 6.6539 6.6539 6.8377 6.8377 7.1207 7.1207 9.8254 9.8254 9.8638 9.8638 10.0564 10.0564 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 0.9998 0.9998 0.9916 0.9916 0.9701 0.9701 0.8136 0.8136 0.3010 0.3010 0.0000 0.0000 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 0.1440-0.2994 ( 21868 PWs) bands (ev): -65.5199 -65.5199 -65.5149 -65.5149 -37.6156 -37.6156 -37.6005 -37.6005 -36.6825 -36.6825 -36.6596 -36.6596 -36.5864 -36.5864 -36.5822 -36.5822 -21.6404 -21.6404 -21.6388 -21.6388 -10.7903 -10.7903 -10.4410 -10.4410 -10.3006 -10.3006 -10.2920 -10.2920 -10.2505 -10.2505 -10.2004 -10.2004 -6.3463 -6.3463 -6.3313 -6.3313 -5.4902 -5.4902 -5.4742 -5.4742 -5.4693 -5.4693 -5.4514 -5.4514 -0.5080 -0.5080 -0.0962 -0.0962 0.2496 0.2496 0.4116 0.4116 0.6618 0.6618 0.7371 0.7371 0.8453 0.8453 0.9802 0.9802 1.0596 1.0596 1.1926 1.1926 1.3642 1.3642 1.5398 1.5398 1.6972 1.6972 1.7755 1.7755 2.0069 2.0069 2.1696 2.1696 2.3321 2.3321 2.4566 2.4566 5.1106 5.1106 5.6883 5.6883 5.7282 5.7282 5.7440 5.7440 5.7849 5.7849 6.2022 6.2022 6.4685 6.4685 6.6274 6.6274 6.9223 6.9223 7.1895 7.1895 9.0618 9.0618 9.7952 9.7952 10.0954 10.1378 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 0.9963 0.9963 0.9352 0.9352 0.8181 0.8181 0.1826 0.1826 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7231 0.0084 ( 21905 PWs) bands (ev): -65.5218 -65.5218 -65.5145 -65.5145 -37.6184 -37.6184 -37.5982 -37.5982 -36.6870 -36.6870 -36.6564 -36.6564 -36.5864 -36.5864 -36.5809 -36.5809 -21.6402 -21.6402 -21.6389 -21.6389 -10.8011 -10.8011 -10.3867 -10.3867 -10.3788 -10.3788 -10.2837 -10.2837 -10.2366 -10.2366 -10.2044 -10.2044 -6.3344 -6.3344 -6.3219 -6.3219 -5.4845 -5.4845 -5.4666 -5.4666 -5.4454 -5.4454 -5.4305 -5.4305 -0.3399 -0.3399 -0.2192 -0.2192 0.3013 0.3013 0.5484 0.5484 0.6614 0.6614 0.7918 0.7918 0.8753 0.8753 0.9670 0.9670 1.1716 1.1716 1.2512 1.2512 1.3199 1.3199 1.3837 1.3837 1.5375 1.5375 1.6276 1.6276 1.8181 1.8181 2.0345 2.0345 2.2243 2.2243 2.3090 2.3090 4.8696 4.8696 5.6800 5.6800 5.7092 5.7092 5.7892 5.7892 5.8538 5.8538 6.4178 6.4178 6.5071 6.5071 6.5642 6.5642 6.9383 6.9383 7.1590 7.1590 9.4405 9.4405 10.2036 10.2036 10.5408 10.5408 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 0.9980 0.9980 0.9831 0.9831 0.1401 0.1401 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7231 0.2910 ( 21918 PWs) bands (ev): -65.5216 -65.5216 -65.5151 -65.5151 -37.6155 -37.6155 -37.6008 -37.6008 -36.6825 -36.6825 -36.6600 -36.6600 -36.5863 -36.5863 -36.5824 -36.5824 -21.6403 -21.6403 -21.6387 -21.6387 -10.7322 -10.7322 -10.4421 -10.4421 -10.3632 -10.3632 -10.3240 -10.3240 -10.2260 -10.2260 -10.2172 -10.2172 -6.3331 -6.3331 -6.3194 -6.3194 -5.4803 -5.4803 -5.4618 -5.4618 -5.4485 -5.4485 -5.4307 -5.4307 -0.2598 -0.2598 -0.1444 -0.1444 0.2892 0.2892 0.5504 0.5504 0.6391 0.6391 0.7299 0.7299 0.7569 0.7569 0.9439 0.9439 1.0113 1.0113 1.1669 1.1669 1.3530 1.3530 1.5835 1.5835 1.6434 1.6434 1.8193 1.8193 1.8704 1.8704 2.0267 2.0267 2.1058 2.1058 2.2127 2.2127 5.1287 5.1287 5.6873 5.6873 5.7187 5.7187 5.7703 5.7703 5.8242 5.8242 6.2356 6.2356 6.4300 6.4300 6.5472 6.5472 6.9078 6.9078 7.0829 7.0829 9.7573 9.7573 10.0947 10.0947 10.4811 10.4811 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 0.9966 0.9966 0.9667 0.9667 0.3954 0.3954 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7231-0.5568 ( 21904 PWs) bands (ev): -65.5202 -65.5202 -65.5160 -65.5160 -37.6110 -37.6110 -37.6050 -37.6050 -36.6752 -36.6752 -36.6661 -36.6661 -36.5859 -36.5859 -36.5843 -36.5843 -21.6399 -21.6399 -21.6390 -21.6390 -10.6036 -10.6036 -10.5546 -10.5546 -10.3593 -10.3593 -10.3301 -10.3301 -10.2581 -10.2581 -10.2116 -10.2116 -6.3291 -6.3291 -6.3209 -6.3209 -5.4730 -5.4730 -5.4613 -5.4613 -5.4469 -5.4469 -5.4370 -5.4370 -0.1546 -0.1546 -0.0450 -0.0450 0.3744 0.3744 0.4273 0.4273 0.5945 0.5945 0.6494 0.6494 0.7407 0.7407 0.9295 0.9295 1.1186 1.1186 1.1760 1.1760 1.2661 1.2661 1.2921 1.2921 1.7428 1.7428 1.8505 1.8505 1.9883 1.9883 2.0175 2.0175 2.0861 2.0861 2.2892 2.2892 5.6647 5.6647 5.6791 5.6791 5.7064 5.7064 5.7297 5.7297 5.7589 5.7589 5.7947 5.7947 6.4797 6.4797 6.5743 6.5743 6.8003 6.8003 7.0269 7.0269 10.2848 10.2848 10.3692 10.3692 10.4831 10.4831 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 0.9993 0.9993 0.9981 0.9981 0.9862 0.9862 0.9278 0.9278 0.6004 0.6004 0.0978 0.0978 0.0000 0.0000 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 = 0.2500-0.7231-0.2742 ( 21906 PWs) bands (ev): -65.5212 -65.5212 -65.5151 -65.5151 -37.6156 -37.6156 -37.6007 -37.6007 -36.6825 -36.6825 -36.6598 -36.6598 -36.5864 -36.5864 -36.5824 -36.5824 -21.6396 -21.6396 -21.6394 -21.6394 -10.7440 -10.7440 -10.4034 -10.4034 -10.3754 -10.3754 -10.3179 -10.3179 -10.2621 -10.2621 -10.2013 -10.2013 -6.3295 -6.3295 -6.3241 -6.3241 -5.4758 -5.4758 -5.4672 -5.4672 -5.4427 -5.4427 -5.4384 -5.4384 -0.2722 -0.2722 -0.0318 -0.0318 0.3438 0.3438 0.3925 0.3925 0.5857 0.5857 0.6846 0.6846 0.8835 0.8835 0.9695 0.9695 1.0577 1.0577 1.1403 1.1403 1.2986 1.2986 1.5320 1.5320 1.6700 1.6700 1.7807 1.7807 1.8051 1.8051 1.9995 1.9995 2.1610 2.1610 2.2839 2.2839 5.1495 5.1495 5.6941 5.6941 5.7293 5.7293 5.7620 5.7620 5.8247 5.8247 6.2284 6.2284 6.4402 6.4402 6.5736 6.5736 6.8585 6.8585 7.1295 7.1295 9.7606 9.7606 10.1395 10.1395 10.4175 10.4175 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 0.9943 0.9943 0.9302 0.9302 0.5451 0.5451 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4341 0.0000 ( 21901 PWs) bands (ev): -65.5216 -65.5216 -65.5146 -65.5146 -37.6184 -37.6184 -37.5982 -37.5982 -36.6870 -36.6870 -36.6564 -36.6564 -36.5864 -36.5864 -36.5808 -36.5808 -21.6403 -21.6403 -21.6388 -21.6388 -10.7957 -10.7957 -10.3983 -10.3983 -10.3540 -10.3540 -10.3024 -10.3024 -10.2313 -10.2313 -10.2112 -10.2112 -6.3353 -6.3353 -6.3214 -6.3214 -5.4856 -5.4856 -5.4663 -5.4663 -5.4453 -5.4453 -5.4308 -5.4308 -0.3236 -0.3236 -0.1853 -0.1853 0.3362 0.3362 0.5682 0.5682 0.6202 0.6202 0.8024 0.8024 0.9027 0.9027 0.9904 0.9904 1.1089 1.1089 1.2734 1.2734 1.3050 1.3050 1.3562 1.3562 1.5266 1.5266 1.5780 1.5780 1.8258 1.8258 2.0136 2.0136 2.2427 2.2427 2.2885 2.2885 4.8813 4.8813 5.6829 5.6829 5.7105 5.7105 5.7797 5.7797 5.8690 5.8690 6.4175 6.4175 6.5170 6.5170 6.5372 6.5372 7.0124 7.0124 7.0792 7.0792 9.3970 9.3970 10.4012 10.4012 10.5927 10.5928 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 0.9975 0.9975 0.9814 0.9814 0.2467 0.2467 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4341 0.2826 ( 21885 PWs) bands (ev): -65.5206 -65.5206 -65.5149 -65.5149 -37.6155 -37.6155 -37.6006 -37.6006 -36.6825 -36.6825 -36.6597 -36.6597 -36.5863 -36.5863 -36.5823 -36.5823 -21.6401 -21.6401 -21.6389 -21.6389 -10.7316 -10.7316 -10.3974 -10.3974 -10.3944 -10.3944 -10.3328 -10.3328 -10.2427 -10.2427 -10.2068 -10.2068 -6.3320 -6.3320 -6.3216 -6.3216 -5.4787 -5.4787 -5.4645 -5.4645 -5.4463 -5.4463 -5.4347 -5.4347 -0.2453 -0.2453 -0.0603 -0.0603 0.3718 0.3718 0.4512 0.4512 0.6348 0.6348 0.6793 0.6793 0.8162 0.8162 0.9577 0.9577 1.0195 1.0195 1.1516 1.1516 1.3527 1.3527 1.4970 1.4970 1.7001 1.7001 1.7414 1.7414 1.8306 1.8306 1.9701 1.9701 2.1771 2.1771 2.2093 2.2093 5.1499 5.1499 5.6951 5.6951 5.7217 5.7217 5.7624 5.7624 5.8388 5.8388 6.2373 6.2373 6.4778 6.4778 6.5083 6.5083 6.9243 6.9243 7.0509 7.0509 9.7426 9.7426 10.2495 10.2495 10.3585 10.3585 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 0.9940 0.9940 0.9587 0.9587 0.5389 0.5389 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4341-0.5652 ( 21918 PWs) bands (ev): -65.5204 -65.5204 -65.5162 -65.5162 -37.6110 -37.6110 -37.6050 -37.6050 -36.6753 -36.6753 -36.6661 -36.6661 -36.5859 -36.5859 -36.5843 -36.5843 -21.6398 -21.6398 -21.6391 -21.6391 -10.5792 -10.5792 -10.5606 -10.5606 -10.3921 -10.3921 -10.3221 -10.3221 -10.2547 -10.2547 -10.2099 -10.2099 -6.3281 -6.3281 -6.3227 -6.3227 -5.4700 -5.4700 -5.4650 -5.4650 -5.4463 -5.4463 -5.4387 -5.4387 -0.0977 -0.0977 -0.0450 -0.0450 0.4099 0.4099 0.4157 0.4157 0.5660 0.5660 0.7341 0.7341 0.7609 0.7609 0.8721 0.8721 1.1024 1.1024 1.1449 1.1449 1.2269 1.2269 1.3268 1.3268 1.7334 1.7334 1.9222 1.9222 1.9617 1.9617 1.9701 1.9701 2.0084 2.0084 2.2909 2.2909 5.6773 5.6773 5.6815 5.6815 5.7014 5.7014 5.7312 5.7312 5.7535 5.7535 5.8127 5.8127 6.5099 6.5099 6.5471 6.5471 6.8033 6.8033 6.9896 6.9896 10.3164 10.3164 10.4662 10.4662 10.5103 10.5103 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 0.9984 0.9984 0.9978 0.9978 0.9904 0.9904 0.9206 0.9206 0.6914 0.6914 0.0281 0.0281 0.0000 0.0000 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 = 0.2500-0.4341-0.2826 ( 21885 PWs) bands (ev): -65.5206 -65.5206 -65.5149 -65.5149 -37.6155 -37.6155 -37.6006 -37.6006 -36.6825 -36.6825 -36.6597 -36.6597 -36.5863 -36.5863 -36.5823 -36.5823 -21.6401 -21.6401 -21.6389 -21.6389 -10.7316 -10.7316 -10.3974 -10.3974 -10.3944 -10.3944 -10.3328 -10.3328 -10.2427 -10.2427 -10.2068 -10.2068 -6.3320 -6.3320 -6.3216 -6.3216 -5.4787 -5.4787 -5.4645 -5.4645 -5.4463 -5.4463 -5.4347 -5.4347 -0.2453 -0.2453 -0.0603 -0.0603 0.3718 0.3718 0.4512 0.4512 0.6348 0.6348 0.6793 0.6793 0.8162 0.8162 0.9577 0.9577 1.0195 1.0195 1.1517 1.1517 1.3527 1.3527 1.4970 1.4970 1.7001 1.7001 1.7414 1.7414 1.8306 1.8306 1.9701 1.9701 2.1771 2.1771 2.2093 2.2093 5.1499 5.1499 5.6951 5.6951 5.7217 5.7217 5.7624 5.7624 5.8388 5.8388 6.2373 6.2373 6.4778 6.4778 6.5083 6.5083 6.9243 6.9243 7.0509 7.0509 9.7426 9.7426 10.2495 10.2495 10.3585 10.3585 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 0.9940 0.9940 0.9587 0.9587 0.5390 0.5390 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 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 0.2901 0.0168 ( 21884 PWs) bands (ev): -65.5213 -65.5213 -65.5144 -65.5144 -37.6183 -37.6183 -37.5981 -37.5981 -36.6869 -36.6869 -36.6563 -36.6563 -36.5864 -36.5864 -36.5808 -36.5808 -21.6403 -21.6403 -21.6388 -21.6388 -10.7961 -10.7961 -10.4147 -10.4147 -10.3085 -10.3085 -10.2942 -10.2942 -10.2840 -10.2840 -10.1954 -10.1954 -6.3340 -6.3340 -6.3228 -6.3228 -5.4862 -5.4862 -5.4698 -5.4698 -5.4425 -5.4425 -5.4290 -5.4290 -0.3504 -0.3504 -0.1828 -0.1828 0.4246 0.4246 0.4482 0.4482 0.7642 0.7642 0.8228 0.8228 0.8250 0.8250 1.0440 1.0440 1.1178 1.1178 1.2570 1.2570 1.3215 1.3215 1.3381 1.3381 1.4976 1.4976 1.5279 1.5279 1.6442 1.6442 2.1502 2.1502 2.2873 2.2873 2.3053 2.3053 4.8781 4.8781 5.6816 5.6816 5.7116 5.7116 5.7528 5.7528 5.8912 5.8912 6.4148 6.4148 6.5172 6.5172 6.5386 6.5386 6.8970 6.8970 7.2081 7.2081 9.5539 9.5539 9.7996 9.7996 10.6794 10.6794 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 0.9978 0.9978 0.9799 0.9799 0.7029 0.7029 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 k =-0.5000 0.2901 0.2994 ( 21895 PWs) bands (ev): -65.5209 -65.5209 -65.5150 -65.5150 -37.6155 -37.6155 -37.6007 -37.6007 -36.6825 -36.6825 -36.6598 -36.6598 -36.5863 -36.5863 -36.5824 -36.5824 -21.6401 -21.6401 -21.6389 -21.6389 -10.7322 -10.7322 -10.4227 -10.4227 -10.3649 -10.3649 -10.3161 -10.3161 -10.2712 -10.2712 -10.1986 -10.1986 -6.3315 -6.3315 -6.3224 -6.3224 -5.4811 -5.4811 -5.4679 -5.4679 -5.4426 -5.4426 -5.4319 -5.4319 -0.2739 -0.2739 -0.0559 -0.0559 0.3714 0.3714 0.4867 0.4867 0.6386 0.6386 0.7072 0.7072 0.8704 0.8704 0.9528 0.9528 1.0145 1.0145 1.1104 1.1104 1.2973 1.2973 1.4928 1.4928 1.6627 1.6627 1.7558 1.7558 1.8272 1.8272 1.9043 1.9043 2.1975 2.1975 2.3029 2.3029 5.1456 5.1456 5.6971 5.6971 5.7217 5.7217 5.7445 5.7445 5.8524 5.8524 6.2382 6.2382 6.4377 6.4377 6.5482 6.5482 6.8804 6.8804 7.0974 7.0974 9.8197 9.8197 9.8892 9.8892 10.7696 10.7696 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 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0.6451 0.6451 0.6862 0.6862 0.7303 0.7303 0.9288 0.9288 1.0918 1.0918 1.1089 1.1089 1.2395 1.2395 1.3064 1.3064 1.7100 1.7100 1.8092 1.8092 1.9160 1.9160 1.9687 1.9687 2.1898 2.1898 2.2827 2.2827 5.6696 5.6696 5.6736 5.6736 5.7118 5.7118 5.7254 5.7254 5.7772 5.7772 5.8038 5.8038 6.5035 6.5035 6.5234 6.5234 6.9073 6.9073 6.9204 6.9204 10.3444 10.3444 10.3633 10.3633 10.4253 10.4253 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 0.9991 0.9991 0.9987 0.9987 0.9796 0.9796 0.9465 0.9465 0.2825 0.2825 0.0527 0.0527 0.0000 0.0000 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 0.5791 0.0084 ( 21905 PWs) bands (ev): -65.5218 -65.5218 -65.5145 -65.5145 -37.6184 -37.6184 -37.5982 -37.5982 -36.6870 -36.6870 -36.6564 -36.6564 -36.5864 -36.5864 -36.5809 -36.5809 -21.6402 -21.6402 -21.6389 -21.6389 -10.8011 -10.8011 -10.3867 -10.3867 -10.3788 -10.3788 -10.2837 -10.2837 -10.2366 -10.2366 -10.2044 -10.2044 -6.3344 -6.3344 -6.3219 -6.3219 -5.4845 -5.4845 -5.4666 -5.4666 -5.4454 -5.4454 -5.4305 -5.4305 -0.3399 -0.3399 -0.2192 -0.2192 0.3013 0.3013 0.5484 0.5484 0.6614 0.6614 0.7918 0.7918 0.8753 0.8753 0.9670 0.9670 1.1716 1.1716 1.2512 1.2512 1.3199 1.3199 1.3837 1.3837 1.5375 1.5375 1.6276 1.6276 1.8181 1.8181 2.0345 2.0345 2.2243 2.2243 2.3090 2.3090 4.8696 4.8696 5.6800 5.6800 5.7092 5.7092 5.7892 5.7892 5.8539 5.8539 6.4178 6.4178 6.5071 6.5071 6.5642 6.5642 6.9383 6.9383 7.1590 7.1590 9.4405 9.4405 10.2036 10.2036 10.5408 10.5408 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 0.9980 0.9980 0.9831 0.9831 0.1402 0.1402 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 0.5791 0.2910 ( 21918 PWs) bands (ev): -65.5216 -65.5216 -65.5151 -65.5151 -37.6155 -37.6155 -37.6008 -37.6008 -36.6825 -36.6825 -36.6600 -36.6600 -36.5863 -36.5863 -36.5824 -36.5824 -21.6403 -21.6403 -21.6387 -21.6387 -10.7322 -10.7322 -10.4421 -10.4421 -10.3632 -10.3632 -10.3240 -10.3240 -10.2260 -10.2260 -10.2172 -10.2172 -6.3331 -6.3331 -6.3194 -6.3194 -5.4803 -5.4803 -5.4618 -5.4618 -5.4485 -5.4485 -5.4307 -5.4307 -0.2598 -0.2598 -0.1444 -0.1444 0.2892 0.2892 0.5504 0.5504 0.6391 0.6391 0.7299 0.7299 0.7569 0.7569 0.9439 0.9439 1.0113 1.0113 1.1669 1.1669 1.3530 1.3530 1.5835 1.5835 1.6434 1.6434 1.8193 1.8193 1.8704 1.8704 2.0267 2.0267 2.1058 2.1058 2.2127 2.2127 5.1287 5.1287 5.6873 5.6873 5.7187 5.7187 5.7703 5.7703 5.8242 5.8242 6.2356 6.2356 6.4300 6.4300 6.5472 6.5472 6.9078 6.9078 7.0829 7.0829 9.7573 9.7573 10.0947 10.0947 10.4811 10.4811 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 0.9966 0.9966 0.9667 0.9667 0.3954 0.3954 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 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 0.5791-0.5568 ( 21904 PWs) bands (ev): -65.5202 -65.5202 -65.5160 -65.5160 -37.6110 -37.6110 -37.6050 -37.6050 -36.6752 -36.6752 -36.6661 -36.6661 -36.5859 -36.5859 -36.5843 -36.5843 -21.6399 -21.6399 -21.6390 -21.6390 -10.6036 -10.6036 -10.5546 -10.5546 -10.3593 -10.3593 -10.3301 -10.3301 -10.2581 -10.2581 -10.2116 -10.2116 -6.3291 -6.3291 -6.3209 -6.3209 -5.4730 -5.4730 -5.4613 -5.4613 -5.4469 -5.4469 -5.4370 -5.4370 -0.1546 -0.1546 -0.0450 -0.0450 0.3744 0.3744 0.4273 0.4273 0.5945 0.5945 0.6494 0.6494 0.7407 0.7407 0.9295 0.9295 1.1186 1.1186 1.1760 1.1760 1.2661 1.2661 1.2921 1.2921 1.7428 1.7428 1.8505 1.8505 1.9883 1.9883 2.0175 2.0175 2.0861 2.0861 2.2892 2.2892 5.6647 5.6647 5.6791 5.6791 5.7064 5.7064 5.7297 5.7297 5.7590 5.7590 5.7947 5.7947 6.4797 6.4797 6.5743 6.5743 6.8003 6.8003 7.0269 7.0269 10.2848 10.2848 10.3692 10.3692 10.4831 10.4831 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 0.9994 0.9994 0.9981 0.9981 0.9862 0.9862 0.9278 0.9278 0.6003 0.6003 0.0978 0.0978 0.0000 0.0000 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 0.5791-0.2742 ( 21906 PWs) bands (ev): -65.5212 -65.5212 -65.5151 -65.5151 -37.6156 -37.6156 -37.6007 -37.6007 -36.6825 -36.6825 -36.6598 -36.6598 -36.5864 -36.5864 -36.5824 -36.5824 -21.6396 -21.6396 -21.6394 -21.6394 -10.7440 -10.7440 -10.4034 -10.4034 -10.3754 -10.3754 -10.3179 -10.3179 -10.2621 -10.2621 -10.2013 -10.2013 -6.3295 -6.3295 -6.3241 -6.3241 -5.4758 -5.4758 -5.4672 -5.4672 -5.4427 -5.4427 -5.4384 -5.4384 -0.2722 -0.2722 -0.0318 -0.0318 0.3438 0.3438 0.3925 0.3925 0.5857 0.5857 0.6846 0.6846 0.8835 0.8835 0.9695 0.9695 1.0577 1.0577 1.1403 1.1403 1.2986 1.2986 1.5320 1.5320 1.6700 1.6700 1.7807 1.7807 1.8051 1.8051 1.9995 1.9995 2.1610 2.1610 2.2839 2.2839 5.1495 5.1495 5.6941 5.6941 5.7293 5.7293 5.7620 5.7620 5.8247 5.8247 6.2284 6.2284 6.4403 6.4403 6.5736 6.5736 6.8585 6.8585 7.1295 7.1295 9.7606 9.7606 10.1395 10.1395 10.4175 10.4175 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 0.9943 0.9943 0.9302 0.9302 0.5452 0.5452 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2880 0.0337 ( 21916 PWs) bands (ev): -65.5225 -65.5225 -65.5141 -65.5141 -37.6183 -37.6183 -37.5983 -37.5983 -36.6870 -36.6870 -36.6566 -36.6566 -36.5863 -36.5863 -36.5809 -36.5809 -21.6402 -21.6402 -21.6390 -21.6390 -10.8067 -10.8067 -10.4218 -10.4218 -10.3118 -10.3118 -10.2843 -10.2843 -10.2788 -10.2788 -10.1864 -10.1864 -6.3315 -6.3315 -6.3246 -6.3246 -5.4834 -5.4834 -5.4713 -5.4713 -5.4398 -5.4398 -5.4310 -5.4310 -0.3942 -0.3942 -0.2400 -0.2400 0.3550 0.3550 0.4256 0.4256 0.7870 0.7870 0.8264 0.8264 0.8587 0.8587 1.0872 1.0872 1.0948 1.0948 1.2507 1.2507 1.3201 1.3201 1.3519 1.3519 1.5113 1.5113 1.5785 1.5785 1.6836 1.6836 2.1811 2.1811 2.2883 2.2883 2.3472 2.3472 4.8519 4.8519 5.6748 5.6748 5.7062 5.7062 5.7558 5.7558 5.8745 5.8745 6.4184 6.4184 6.4901 6.4901 6.5975 6.5975 6.8399 6.8399 7.2777 7.2777 9.6526 9.6526 9.7426 9.7426 10.4400 10.4400 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 0.9986 0.9986 0.9864 0.9864 0.6547 0.6547 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2880 0.3163 ( 21902 PWs) bands (ev): -65.5210 -65.5210 -65.5151 -65.5151 -37.6156 -37.6156 -37.6007 -37.6007 -36.6825 -36.6825 -36.6598 -36.6598 -36.5864 -36.5864 -36.5823 -36.5823 -21.6401 -21.6401 -21.6389 -21.6389 -10.7450 -10.7450 -10.4472 -10.4472 -10.3246 -10.3246 -10.2987 -10.2987 -10.2893 -10.2893 -10.1982 -10.1982 -6.3305 -6.3305 -6.3222 -6.3222 -5.4802 -5.4802 -5.4668 -5.4668 -5.4413 -5.4413 -5.4324 -5.4324 -0.3283 -0.3283 -0.1010 -0.1010 0.2718 0.2718 0.4532 0.4532 0.6908 0.6908 0.7281 0.7281 0.9609 0.9609 0.9799 0.9799 1.0059 1.0059 1.0405 1.0405 1.3637 1.3637 1.4240 1.4240 1.6666 1.6666 1.8132 1.8132 1.8546 1.8546 1.9060 1.9060 2.2474 2.2474 2.3641 2.3641 5.1226 5.1226 5.6839 5.6839 5.7295 5.7295 5.7401 5.7401 5.8429 5.8429 6.2284 6.2284 6.3972 6.3972 6.6152 6.6152 6.8099 6.8099 7.1956 7.1956 9.8217 9.8217 9.8802 9.8802 10.5864 10.5864 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 0.9973 0.9973 0.9291 0.9291 0.8570 0.8570 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2880-0.5315 ( 21888 PWs) bands (ev): -65.5199 -65.5199 -65.5157 -65.5157 -37.6109 -37.6109 -37.6049 -37.6049 -36.6752 -36.6752 -36.6660 -36.6660 -36.5858 -36.5858 -36.5842 -36.5842 -21.6400 -21.6400 -21.6389 -21.6389 -10.6221 -10.6221 -10.5533 -10.5533 -10.3285 -10.3285 -10.3168 -10.3168 -10.2811 -10.2811 -10.2145 -10.2145 -6.3293 -6.3293 -6.3202 -6.3202 -5.4776 -5.4776 -5.4624 -5.4624 -5.4414 -5.4414 -5.4341 -5.4341 -0.2255 -0.2255 -0.0606 -0.0606 0.3801 0.3801 0.3879 0.3879 0.6305 0.6305 0.7329 0.7329 0.7435 0.7435 0.9004 0.9004 1.1490 1.1490 1.1887 1.1887 1.2437 1.2437 1.2862 1.2862 1.6468 1.6468 1.8280 1.8280 1.9156 1.9156 2.0254 2.0254 2.2314 2.2314 2.3904 2.3904 5.6454 5.6454 5.6579 5.6579 5.7120 5.7120 5.7293 5.7293 5.7622 5.7622 5.8000 5.8000 6.4254 6.4254 6.6426 6.6426 6.7292 6.7292 7.1206 7.1206 10.1962 10.1962 10.2983 10.2984 10.4783 10.4783 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 0.9998 0.9998 0.9996 0.9996 0.9793 0.9793 0.9302 0.9302 0.5413 0.5413 0.0687 0.0687 0.0000 0.0000 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 5.7645 ev ! total energy = -669.31546124 Ry Harris-Foulkes estimate = -669.31546124 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -398.79233588 Ry hartree contribution = 226.60120834 Ry xc contribution = -143.27176542 Ry ewald contribution = -353.85077081 Ry smearing contrib. (-TS) = -0.00179747 Ry convergence has been achieved in 24 iterations Writing output data file RbCrCl3.save init_run : 6.97s CPU 7.22s WALL ( 1 calls) electrons : 433.95s CPU 438.06s WALL ( 1 calls) Called by init_run: wfcinit : 6.51s CPU 6.64s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 362.60s CPU 366.06s WALL ( 24 calls) sum_band : 67.21s CPU 67.79s WALL ( 24 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 25 calls) v_h : 0.02s CPU 0.01s WALL ( 25 calls) v_xc : 0.12s CPU 0.13s WALL ( 25 calls) newd : 3.89s CPU 3.95s WALL ( 25 calls) mix_rho : 0.15s CPU 0.16s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.84s CPU 1.74s WALL ( 1764 calls) cegterg : 335.37s CPU 338.13s WALL ( 864 calls) Called by sum_band: sum_band:bec : 8.19s CPU 8.22s WALL ( 864 calls) addusdens : 2.01s CPU 2.01s WALL ( 24 calls) Called by *egterg: h_psi : 236.08s CPU 238.79s WALL ( 2583 calls) s_psi : 18.82s CPU 18.82s WALL ( 2583 calls) g_psi : 0.48s CPU 0.44s WALL ( 1683 calls) cdiaghg : 43.42s CPU 43.55s WALL ( 2547 calls) cegterg:over : 13.32s CPU 13.38s WALL ( 1683 calls) cegterg:upda : 9.64s CPU 9.71s WALL ( 1683 calls) cegterg:last : 5.46s CPU 5.48s WALL ( 864 calls) cdiaghg:chol : 1.91s CPU 1.96s WALL ( 2547 calls) cdiaghg:inve : 1.18s CPU 1.24s WALL ( 2547 calls) cdiaghg:para : 2.77s CPU 2.70s WALL ( 5094 calls) Called by h_psi: h_psi:vloc : 191.36s CPU 193.87s WALL ( 2583 calls) h_psi:vnl : 44.08s CPU 44.23s WALL ( 2583 calls) add_vuspsi : 23.18s CPU 23.22s WALL ( 2583 calls) General routines calbec : 30.39s CPU 30.53s WALL ( 3447 calls) fft : 0.24s CPU 0.24s WALL ( 471 calls) fftw : 228.02s CPU 230.85s WALL ( 985908 calls) Parallel routines fft_scatter : 122.92s CPU 124.95s WALL ( 986379 calls) PWSCF : 7m36.38s CPU 7m45.52s WALL This run was terminated on: 6:38:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=