Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:48:32 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Br.rel-pbe-n-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 202 202 52 13054 13054 1744 Max 203 203 53 13059 13059 1751 Sum 7305 7305 1901 470089 470089 62933 bravais-lattice index = 14 lattice parameter (alat) = 16.9436 a.u. unit-cell volume = 4864.2496 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 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)= 16.943584 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000010 celldm(5)= 0.000010 celldm(6)= 0.000010 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000010 1.000000 0.000000 ) a(3) = ( 0.000010 0.000010 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000010 -0.000010 ) b(2) = ( 0.000000 1.000000 -0.000010 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) Br 7.00 79.90400 Br( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000034), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333300), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333367), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000034 -0.0000034), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000034 0.3333300), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000034 -0.3333367), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333300 -0.0000067), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333300 0.3333266), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333300 -0.3333401), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333367 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333367 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333367 -0.3333333), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 470089 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.25 Mb ( 3290, 224) NL pseudopotentials 12.75 Mb ( 1645, 508) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.10 Mb ( 13059) G-vector shells 0.08 Mb ( 9951) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 44.98 Mb ( 3290, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 3.47 Mb ( 508, 2, 224) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 185.84801, renormalised to 186.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 24.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 4.1 total cpu time spent up to now is 148.9 secs total energy = -1239.42700820 Ry Harris-Foulkes estimate = -1239.97614880 Ry estimated scf accuracy < 0.91836183 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.4 total cpu time spent up to now is 218.6 secs total energy = -1237.46628631 Ry Harris-Foulkes estimate = -1240.96878368 Ry estimated scf accuracy < 20.23364396 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 3.4 total cpu time spent up to now is 281.4 secs total energy = -1239.72340521 Ry Harris-Foulkes estimate = -1239.91512939 Ry estimated scf accuracy < 0.96859427 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 331.5 secs total energy = -1239.68363828 Ry Harris-Foulkes estimate = -1239.83581437 Ry estimated scf accuracy < 1.20373663 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 381.8 secs total energy = -1239.54625713 Ry Harris-Foulkes estimate = -1240.32538436 Ry estimated scf accuracy < 28.31068524 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 432.9 secs total energy = -1239.76767737 Ry Harris-Foulkes estimate = -1239.79668364 Ry estimated scf accuracy < 0.56129286 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 480.7 secs total energy = -1239.78071888 Ry Harris-Foulkes estimate = -1239.79537000 Ry estimated scf accuracy < 1.07661140 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 528.6 secs total energy = -1239.78414318 Ry Harris-Foulkes estimate = -1239.78680893 Ry estimated scf accuracy < 0.56709712 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 576.4 secs total energy = -1239.78386925 Ry Harris-Foulkes estimate = -1239.78488369 Ry estimated scf accuracy < 0.11244134 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 1.7 total cpu time spent up to now is 625.8 secs total energy = -1239.78205161 Ry Harris-Foulkes estimate = -1239.78620549 Ry estimated scf accuracy < 0.87313134 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 674.0 secs total energy = -1239.77630001 Ry Harris-Foulkes estimate = -1239.78284312 Ry estimated scf accuracy < 0.56169773 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 723.2 secs total energy = -1239.78040261 Ry Harris-Foulkes estimate = -1239.78194489 Ry estimated scf accuracy < 0.36371810 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 771.1 secs total energy = -1239.78017180 Ry Harris-Foulkes estimate = -1239.78092811 Ry estimated scf accuracy < 0.05278115 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 2.1 total cpu time spent up to now is 821.3 secs total energy = -1239.78046553 Ry Harris-Foulkes estimate = -1239.78067760 Ry estimated scf accuracy < 0.04045133 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 869.1 secs total energy = -1239.78048843 Ry Harris-Foulkes estimate = -1239.78055848 Ry estimated scf accuracy < 0.00138877 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-07, avg # of iterations = 8.9 total cpu time spent up to now is 933.8 secs total energy = -1239.78048320 Ry Harris-Foulkes estimate = -1239.78057272 Ry estimated scf accuracy < 0.01661506 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 981.7 secs total energy = -1239.78052815 Ry Harris-Foulkes estimate = -1239.78054064 Ry estimated scf accuracy < 0.00023837 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1030.5 secs total energy = -1239.78053272 Ry Harris-Foulkes estimate = -1239.78053537 Ry estimated scf accuracy < 0.00096486 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1078.4 secs total energy = -1239.78053172 Ry Harris-Foulkes estimate = -1239.78053387 Ry estimated scf accuracy < 0.00037438 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1126.5 secs total energy = -1239.78053276 Ry Harris-Foulkes estimate = -1239.78053296 Ry estimated scf accuracy < 0.00000451 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1177.0 secs total energy = -1239.78053263 Ry Harris-Foulkes estimate = -1239.78053305 Ry estimated scf accuracy < 0.00000257 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1227.5 secs total energy = -1239.78053275 Ry Harris-Foulkes estimate = -1239.78053288 Ry estimated scf accuracy < 0.00000056 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1277.9 secs total energy = -1239.78053272 Ry Harris-Foulkes estimate = -1239.78053295 Ry estimated scf accuracy < 0.00000139 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1329.5 secs total energy = -1239.78053282 Ry Harris-Foulkes estimate = -1239.78053287 Ry estimated scf accuracy < 0.00000123 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1377.4 secs total energy = -1239.78053284 Ry Harris-Foulkes estimate = -1239.78053285 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1427.9 secs total energy = -1239.78053283 Ry Harris-Foulkes estimate = -1239.78053286 Ry estimated scf accuracy < 0.00000099 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1475.8 secs total energy = -1239.78053284 Ry Harris-Foulkes estimate = -1239.78053285 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1523.7 secs total energy = -1239.78053284 Ry Harris-Foulkes estimate = -1239.78053285 Ry estimated scf accuracy < 0.00000028 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1571.7 secs total energy = -1239.78053284 Ry Harris-Foulkes estimate = -1239.78053285 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1621.1 secs total energy = -1239.78053284 Ry Harris-Foulkes estimate = -1239.78053285 Ry estimated scf accuracy < 0.00000031 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1669.1 secs total energy = -1239.78053284 Ry Harris-Foulkes estimate = -1239.78053285 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1717.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 58701 PWs) bands (ev): -74.1892 -74.1892 -74.1843 -74.1843 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7747 -42.7747 -42.7664 -42.7664 -42.7663 -42.7663 -26.1341 -26.1341 -26.1329 -26.1329 -26.1329 -26.1329 -26.1315 -26.1315 -26.1315 -26.1315 -26.1309 -26.1309 -25.8807 -25.8807 -25.8806 -25.8806 -11.0075 -11.0075 -10.9908 -10.9908 -10.8388 -10.8388 -10.8354 -10.8354 -10.8167 -10.8167 -10.8155 -10.8155 -10.7831 -10.7831 -10.7433 -10.7433 -10.6692 -10.6692 -10.6624 -10.6624 -10.6045 -10.6045 -10.6022 -10.6022 -9.8202 -9.8202 -9.7891 -9.7891 -9.7761 -9.7761 -9.7728 -9.7728 -9.7613 -9.7613 -9.7568 -9.7568 -9.5669 -9.5669 -9.5608 -9.5608 -9.5599 -9.5599 -9.5520 -9.5520 -9.5405 -9.5405 -9.5280 -9.5280 -9.5269 -9.5269 -9.5238 -9.5238 -9.5107 -9.5107 -9.4938 -9.4938 -9.4916 -9.4916 -9.4823 -9.4823 -9.4379 -9.4379 -9.4153 -9.4153 -9.2814 -9.2814 -9.2743 -9.2743 -9.2147 -9.2147 -9.2112 -9.2112 -0.7726 -0.7726 -0.4427 -0.4427 -0.0590 -0.0590 0.1206 0.1206 0.1875 0.1875 0.1967 0.1967 0.2258 0.2258 0.3007 0.3007 0.3461 0.3461 0.3996 0.3996 0.6027 0.6027 0.6227 0.6227 0.7030 0.7030 0.7104 0.7104 0.7623 0.7623 0.8539 0.8539 0.9303 0.9303 0.9715 0.9715 1.0236 1.0236 1.0677 1.0677 1.1942 1.1942 1.3385 1.3385 1.3448 1.3448 1.4030 1.4030 1.4567 1.4567 1.4995 1.4995 1.5329 1.5329 1.6137 1.6137 1.6270 1.6270 1.6424 1.6424 1.7810 1.7810 1.8030 1.8030 1.8196 1.8196 1.9569 1.9569 2.0068 2.0068 2.1294 2.1294 4.0074 4.0074 4.0391 4.0391 4.0517 4.0517 4.0828 4.0828 4.1308 4.1308 4.1540 4.1540 4.7499 4.7499 4.7519 4.7519 4.8306 4.8306 4.8307 4.8307 6.2204 6.2204 8.0526 8.0526 8.2325 8.2325 8.4173 8.4173 8.4194 8.4194 8.5632 8.5632 8.5801 8.5801 8.8239 8.8239 8.8715 8.8715 8.8916 8.8916 8.9680 8.9680 9.0104 9.0104 9.2930 9.2930 9.3909 9.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.9984 0.9984 0.9842 0.9842 0.6461 0.6461 0.2484 0.2484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 ( 58764 PWs) bands (ev): -74.1876 -74.1876 -74.1870 -74.1870 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1338 -26.1338 -26.1331 -26.1331 -26.1325 -26.1325 -26.1318 -26.1318 -26.1314 -26.1314 -26.1311 -26.1311 -25.8806 -25.8806 -25.8806 -25.8806 -11.0160 -11.0160 -11.0042 -11.0042 -10.8363 -10.8363 -10.8308 -10.8308 -10.8294 -10.8294 -10.8083 -10.8083 -10.7783 -10.7783 -10.7184 -10.7184 -10.6779 -10.6779 -10.6538 -10.6538 -10.6099 -10.6099 -10.6021 -10.6021 -9.8115 -9.8115 -9.7933 -9.7933 -9.7771 -9.7771 -9.7719 -9.7719 -9.7591 -9.7591 -9.7553 -9.7553 -9.5680 -9.5680 -9.5626 -9.5626 -9.5582 -9.5582 -9.5525 -9.5525 -9.5419 -9.5419 -9.5340 -9.5340 -9.5195 -9.5195 -9.5156 -9.5156 -9.5014 -9.5014 -9.4950 -9.4950 -9.4834 -9.4834 -9.4708 -9.4708 -9.4476 -9.4476 -9.4333 -9.4333 -9.2856 -9.2856 -9.2807 -9.2807 -9.2195 -9.2195 -9.2176 -9.2176 -0.6827 -0.6827 -0.5168 -0.5168 0.0197 0.0197 0.1169 0.1169 0.1555 0.1555 0.1858 0.1858 0.2663 0.2663 0.2971 0.2971 0.3900 0.3900 0.4385 0.4385 0.5531 0.5531 0.5999 0.5999 0.6853 0.6853 0.7288 0.7288 0.7996 0.7996 0.8120 0.8120 0.8904 0.8904 0.9249 0.9249 1.0795 1.0795 1.1811 1.1811 1.2439 1.2439 1.2791 1.2791 1.3014 1.3014 1.3452 1.3452 1.4198 1.4198 1.4738 1.4738 1.5228 1.5228 1.5512 1.5512 1.6142 1.6142 1.6452 1.6452 1.7694 1.7694 1.8110 1.8110 1.9067 1.9067 1.9413 1.9413 1.9655 1.9655 2.0500 2.0500 4.0308 4.0308 4.0477 4.0477 4.0599 4.0599 4.0766 4.0766 4.1280 4.1280 4.1437 4.1437 4.7717 4.7717 4.8010 4.8010 4.8088 4.8088 4.8361 4.8361 6.7445 6.7445 7.7722 7.7722 8.1442 8.1442 8.2472 8.2472 8.2918 8.2918 8.4705 8.4705 8.4768 8.4768 8.5225 8.5225 8.8740 8.8740 9.0043 9.0043 9.1510 9.1510 9.1690 9.1690 9.3387 9.3387 9.4916 9.4918 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 58764 PWs) bands (ev): -74.1876 -74.1876 -74.1870 -74.1870 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1338 -26.1338 -26.1331 -26.1331 -26.1325 -26.1325 -26.1318 -26.1318 -26.1314 -26.1314 -26.1311 -26.1311 -25.8806 -25.8806 -25.8806 -25.8806 -11.0160 -11.0160 -11.0042 -11.0042 -10.8363 -10.8363 -10.8308 -10.8308 -10.8294 -10.8294 -10.8083 -10.8083 -10.7783 -10.7783 -10.7184 -10.7184 -10.6779 -10.6779 -10.6538 -10.6538 -10.6099 -10.6099 -10.6021 -10.6021 -9.8115 -9.8115 -9.7933 -9.7933 -9.7771 -9.7771 -9.7719 -9.7719 -9.7591 -9.7591 -9.7553 -9.7553 -9.5680 -9.5680 -9.5626 -9.5626 -9.5582 -9.5582 -9.5525 -9.5525 -9.5419 -9.5419 -9.5340 -9.5340 -9.5195 -9.5195 -9.5156 -9.5156 -9.5014 -9.5014 -9.4950 -9.4950 -9.4834 -9.4834 -9.4708 -9.4708 -9.4476 -9.4476 -9.4333 -9.4333 -9.2856 -9.2856 -9.2807 -9.2807 -9.2195 -9.2195 -9.2176 -9.2176 -0.6827 -0.6827 -0.5168 -0.5168 0.0197 0.0197 0.1169 0.1169 0.1555 0.1555 0.1858 0.1858 0.2663 0.2663 0.2971 0.2971 0.3900 0.3900 0.4385 0.4385 0.5531 0.5531 0.5999 0.5999 0.6853 0.6853 0.7288 0.7288 0.7996 0.7996 0.8120 0.8120 0.8904 0.8904 0.9249 0.9249 1.0795 1.0795 1.1811 1.1811 1.2439 1.2439 1.2791 1.2791 1.3014 1.3014 1.3452 1.3452 1.4198 1.4198 1.4738 1.4738 1.5228 1.5228 1.5512 1.5512 1.6142 1.6142 1.6452 1.6452 1.7694 1.7694 1.8110 1.8110 1.9067 1.9067 1.9413 1.9413 1.9655 1.9655 2.0500 2.0500 4.0307 4.0307 4.0477 4.0477 4.0599 4.0599 4.0766 4.0766 4.1280 4.1280 4.1437 4.1437 4.7717 4.7717 4.8010 4.8010 4.8088 4.8088 4.8361 4.8361 6.7445 6.7445 7.7722 7.7722 8.1442 8.1442 8.2472 8.2472 8.2918 8.2918 8.4705 8.4705 8.4768 8.4768 8.5225 8.5225 8.8740 8.8740 9.0043 9.0043 9.1510 9.1510 9.1689 9.1690 9.3387 9.3387 9.4915 9.4918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9988 0.9988 0.9970 0.9970 0.9899 0.9899 0.6916 0.6916 0.4141 0.4141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3333 ( 58778 PWs) bands (ev): -74.1878 -74.1878 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1334 -26.1334 -26.1331 -26.1331 -26.1325 -26.1325 -26.1320 -26.1320 -26.1315 -26.1315 -26.1312 -26.1312 -25.8807 -25.8807 -25.8806 -25.8806 -11.0364 -11.0364 -10.9934 -10.9934 -10.8655 -10.8655 -10.8409 -10.8409 -10.8330 -10.8330 -10.7939 -10.7939 -10.7586 -10.7586 -10.6914 -10.6914 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4.0699 4.0767 4.0767 4.1250 4.1250 4.1486 4.1486 4.7650 4.7650 4.8054 4.8054 4.8447 4.8447 4.8722 4.8722 7.1734 7.1734 7.8022 7.8022 8.0339 8.0339 8.1022 8.1022 8.2923 8.2923 8.3332 8.3332 8.4340 8.4340 8.5730 8.5730 8.6948 8.6948 8.7500 8.7500 9.0670 9.0670 9.1716 9.1716 9.2612 9.2612 9.3245 9.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9991 0.9991 0.9938 0.9938 0.9899 0.9899 0.7369 0.7369 0.3306 0.3306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.3333 ( 58778 PWs) bands (ev): -74.1878 -74.1878 -74.1871 -74.1871 -43.9720 -43.9720 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0.6063 0.6582 0.6582 0.7352 0.7352 0.7814 0.7814 0.8351 0.8351 0.9347 0.9347 1.0142 1.0142 1.0498 1.0498 1.1292 1.1292 1.1470 1.1470 1.2374 1.2374 1.2952 1.2952 1.3194 1.3194 1.3950 1.3950 1.4181 1.4181 1.4966 1.4966 1.5276 1.5276 1.6245 1.6245 1.6800 1.6800 1.7348 1.7348 1.8225 1.8225 1.8938 1.8938 1.9608 1.9608 2.0181 2.0181 2.0483 2.0483 4.0276 4.0276 4.0443 4.0443 4.0629 4.0629 4.0818 4.0818 4.1275 4.1275 4.1505 4.1505 4.7736 4.7736 4.8024 4.8024 4.8325 4.8325 4.8773 4.8773 7.1329 7.1329 7.8899 7.8899 8.0663 8.0663 8.1100 8.1100 8.2539 8.2539 8.2986 8.2986 8.4172 8.4172 8.6038 8.6038 8.6904 8.6904 8.7576 8.7576 9.0157 9.0157 9.2679 9.2679 9.3474 9.3474 9.3888 9.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9991 0.9991 0.9963 0.9963 0.9853 0.9853 0.6998 0.6998 0.2994 0.2994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 58764 PWs) bands (ev): -74.1876 -74.1876 -74.1870 -74.1870 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1338 -26.1338 -26.1331 -26.1331 -26.1325 -26.1325 -26.1318 -26.1318 -26.1314 -26.1314 -26.1311 -26.1311 -25.8806 -25.8806 -25.8806 -25.8806 -11.0160 -11.0160 -11.0042 -11.0042 -10.8363 -10.8363 -10.8308 -10.8308 -10.8294 -10.8294 -10.8083 -10.8083 -10.7783 -10.7783 -10.7184 -10.7184 -10.6779 -10.6779 -10.6538 -10.6538 -10.6099 -10.6099 -10.6021 -10.6021 -9.8115 -9.8115 -9.7933 -9.7933 -9.7771 -9.7771 -9.7719 -9.7719 -9.7591 -9.7591 -9.7553 -9.7553 -9.5680 -9.5680 -9.5626 -9.5626 -9.5582 -9.5582 -9.5525 -9.5525 -9.5419 -9.5419 -9.5340 -9.5340 -9.5195 -9.5195 -9.5156 -9.5156 -9.5014 -9.5014 -9.4950 -9.4950 -9.4834 -9.4834 -9.4708 -9.4708 -9.4476 -9.4476 -9.4333 -9.4333 -9.2856 -9.2856 -9.2807 -9.2807 -9.2195 -9.2195 -9.2176 -9.2176 -0.6827 -0.6827 -0.5168 -0.5168 0.0197 0.0197 0.1169 0.1169 0.1555 0.1555 0.1858 0.1858 0.2663 0.2663 0.2971 0.2971 0.3900 0.3900 0.4385 0.4385 0.5531 0.5531 0.5999 0.5999 0.6853 0.6853 0.7289 0.7289 0.7996 0.7996 0.8120 0.8120 0.8904 0.8904 0.9249 0.9249 1.0795 1.0795 1.1811 1.1811 1.2439 1.2439 1.2791 1.2791 1.3014 1.3014 1.3452 1.3452 1.4198 1.4198 1.4738 1.4738 1.5228 1.5228 1.5512 1.5512 1.6142 1.6142 1.6452 1.6452 1.7694 1.7694 1.8110 1.8110 1.9067 1.9067 1.9413 1.9413 1.9655 1.9655 2.0500 2.0500 4.0307 4.0307 4.0477 4.0477 4.0599 4.0599 4.0766 4.0766 4.1280 4.1280 4.1437 4.1437 4.7717 4.7717 4.8010 4.8010 4.8088 4.8088 4.8361 4.8361 6.7445 6.7445 7.7722 7.7722 8.1442 8.1442 8.2472 8.2472 8.2918 8.2918 8.4705 8.4705 8.4768 8.4768 8.5225 8.5225 8.8740 8.8740 9.0043 9.0043 9.1510 9.1510 9.1690 9.1690 9.3387 9.3387 9.4916 9.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9988 0.9988 0.9970 0.9970 0.9899 0.9899 0.6916 0.6916 0.4141 0.4141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3333 ( 58778 PWs) bands (ev): -74.1878 -74.1878 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1334 -26.1334 -26.1331 -26.1331 -26.1325 -26.1325 -26.1320 -26.1320 -26.1315 -26.1315 -26.1312 -26.1312 -25.8807 -25.8807 -25.8806 -25.8806 -11.0364 -11.0364 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1.6750 1.7541 1.7541 1.8178 1.8178 1.9156 1.9156 1.9541 1.9541 2.0090 2.0090 2.0510 2.0510 4.0289 4.0289 4.0431 4.0431 4.0699 4.0699 4.0767 4.0767 4.1250 4.1250 4.1486 4.1486 4.7650 4.7650 4.8054 4.8054 4.8447 4.8447 4.8722 4.8722 7.1734 7.1734 7.8022 7.8022 8.0339 8.0339 8.1022 8.1022 8.2923 8.2923 8.3332 8.3332 8.4340 8.4340 8.5730 8.5730 8.6948 8.6948 8.7500 8.7500 9.0670 9.0670 9.1716 9.1716 9.2612 9.2612 9.3245 9.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9991 0.9991 0.9938 0.9938 0.9899 0.9899 0.7369 0.7369 0.3306 0.3306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3333 ( 58778 PWs) bands (ev): -74.1878 -74.1878 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1335 -26.1335 -26.1330 -26.1330 -26.1325 -26.1325 -26.1319 -26.1319 -26.1314 -26.1314 -26.1313 -26.1313 -25.8807 -25.8807 -25.8806 -25.8806 -11.0448 -11.0448 -10.9879 -10.9879 -10.8764 -10.8764 -10.8354 -10.8354 -10.8315 -10.8315 -10.7784 -10.7784 -10.7502 -10.7502 -10.7181 -10.7181 -10.6634 -10.6634 -10.6450 -10.6450 -10.6419 -10.6419 -10.5814 -10.5814 -9.8033 -9.8033 -9.7927 -9.7927 -9.7807 -9.7807 -9.7700 -9.7700 -9.7637 -9.7637 -9.7574 -9.7574 -9.5704 -9.5704 -9.5595 -9.5595 -9.5528 -9.5528 -9.5501 -9.5501 -9.5440 -9.5440 -9.5316 -9.5316 -9.5264 -9.5264 -9.5140 -9.5140 -9.5081 -9.5081 -9.4971 -9.4971 -9.4805 -9.4805 -9.4676 -9.4676 -9.4584 -9.4584 -9.4328 -9.4328 -9.2849 -9.2849 -9.2843 -9.2843 -9.2222 -9.2222 -9.2166 -9.2166 -0.6299 -0.6299 -0.5256 -0.5256 0.0747 0.0747 0.1289 0.1289 0.1605 0.1605 0.1908 0.1908 0.2779 0.2779 0.3033 0.3033 0.3962 0.3962 0.4260 0.4260 0.5165 0.5165 0.6063 0.6063 0.6582 0.6582 0.7352 0.7352 0.7814 0.7814 0.8351 0.8351 0.9347 0.9347 1.0142 1.0142 1.0498 1.0498 1.1292 1.1292 1.1470 1.1470 1.2374 1.2374 1.2952 1.2952 1.3194 1.3194 1.3950 1.3950 1.4181 1.4181 1.4966 1.4966 1.5276 1.5276 1.6245 1.6245 1.6800 1.6800 1.7348 1.7348 1.8225 1.8225 1.8938 1.8938 1.9608 1.9608 2.0181 2.0181 2.0483 2.0483 4.0276 4.0276 4.0443 4.0443 4.0629 4.0629 4.0818 4.0818 4.1275 4.1275 4.1505 4.1505 4.7736 4.7736 4.8024 4.8024 4.8325 4.8325 4.8773 4.8773 7.1329 7.1329 7.8899 7.8899 8.0663 8.0663 8.1100 8.1100 8.2539 8.2539 8.2986 8.2986 8.4172 8.4172 8.6038 8.6038 8.6904 8.6904 8.7576 8.7576 9.0157 9.0157 9.2679 9.2679 9.3474 9.3474 9.3888 9.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9991 0.9991 0.9963 0.9963 0.9853 0.9853 0.6998 0.6998 0.2994 0.2994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 58778 PWs) bands (ev): -74.1878 -74.1878 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1334 -26.1334 -26.1331 -26.1331 -26.1325 -26.1325 -26.1320 -26.1320 -26.1315 -26.1315 -26.1312 -26.1312 -25.8807 -25.8807 -25.8806 -25.8806 -11.0364 -11.0364 -10.9934 -10.9934 -10.8655 -10.8655 -10.8409 -10.8409 -10.8330 -10.8330 -10.7939 -10.7939 -10.7586 -10.7586 -10.6914 -10.6914 -10.6840 -10.6840 -10.6543 -10.6543 -10.6266 -10.6266 -10.5778 -10.5778 -9.8094 -9.8094 -9.7894 -9.7894 -9.7770 -9.7770 -9.7738 -9.7738 -9.7595 -9.7595 -9.7584 -9.7584 -9.5686 -9.5686 -9.5619 -9.5619 -9.5579 -9.5579 -9.5488 -9.5488 -9.5394 -9.5394 -9.5331 -9.5331 -9.5245 -9.5245 -9.5135 -9.5135 -9.5079 -9.5079 -9.4905 -9.4905 -9.4767 -9.4767 -9.4663 -9.4663 -9.4572 -9.4572 -9.4373 -9.4373 -9.2883 -9.2883 -9.2850 -9.2850 -9.2247 -9.2247 -9.2191 -9.2191 -0.6147 -0.6147 -0.5493 -0.5493 0.0839 0.0839 0.1450 0.1450 0.1770 0.1770 0.2195 0.2195 0.2792 0.2792 0.3163 0.3163 0.3815 0.3815 0.4438 0.4438 0.4645 0.4645 0.5642 0.5642 0.6448 0.6448 0.7147 0.7147 0.8076 0.8076 0.8969 0.8969 0.9179 0.9179 1.0092 1.0092 1.0418 1.0418 1.0890 1.0890 1.1542 1.1542 1.2334 1.2334 1.2843 1.2843 1.3264 1.3264 1.3529 1.3529 1.4380 1.4380 1.5226 1.5226 1.5443 1.5443 1.6183 1.6183 1.6750 1.6750 1.7541 1.7541 1.8178 1.8178 1.9156 1.9156 1.9541 1.9541 2.0090 2.0090 2.0510 2.0510 4.0289 4.0289 4.0431 4.0431 4.0699 4.0699 4.0767 4.0767 4.1250 4.1250 4.1486 4.1486 4.7650 4.7650 4.8054 4.8054 4.8447 4.8447 4.8722 4.8722 7.1734 7.1734 7.8022 7.8022 8.0339 8.0339 8.1022 8.1022 8.2923 8.2923 8.3332 8.3332 8.4340 8.4340 8.5730 8.5730 8.6948 8.6948 8.7500 8.7500 9.0670 9.0670 9.1716 9.1716 9.2612 9.2612 9.3245 9.3245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9991 0.9991 0.9938 0.9938 0.9899 0.9899 0.7369 0.7369 0.3306 0.3306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 58795 PWs) bands (ev): -74.1881 -74.1881 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1330 -26.1330 -26.1327 -26.1327 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1.1957 1.2131 1.2131 1.2818 1.2818 1.2946 1.2946 1.3542 1.3542 1.4070 1.4070 1.4228 1.4228 1.5092 1.5092 1.5769 1.5769 1.7262 1.7262 1.8115 1.8115 1.8321 1.8321 1.9350 1.9350 1.9658 1.9658 1.9997 1.9997 2.0179 2.0179 4.0403 4.0403 4.0548 4.0548 4.0666 4.0666 4.0849 4.0849 4.1227 4.1227 4.1510 4.1510 4.7949 4.7949 4.7993 4.7993 4.8843 4.8843 4.8855 4.8855 7.5053 7.5053 7.8273 7.8273 8.0558 8.0558 8.0599 8.0599 8.0906 8.0906 8.3584 8.3584 8.3792 8.3792 8.3822 8.3822 8.5676 8.5676 8.5914 8.5914 8.9386 8.9386 9.1139 9.1139 9.2287 9.2287 9.2309 9.2309 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3333 ( 58795 PWs) bands (ev): -74.1881 -74.1881 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1332 -26.1332 -26.1327 -26.1327 -26.1325 -26.1325 -26.1319 -26.1319 -26.1318 -26.1318 -26.1316 -26.1316 -25.8807 -25.8807 -25.8807 -25.8807 -11.0423 -11.0423 -11.0171 -11.0171 -10.8576 -10.8576 -10.8305 -10.8305 -10.8270 -10.8270 -10.8202 -10.8202 -10.7529 -10.7529 -10.7121 -10.7121 -10.6640 -10.6640 -10.6220 -10.6220 -10.6060 -10.6060 -10.5842 -10.5842 -9.8052 -9.8052 -9.7956 -9.7956 -9.7784 -9.7784 -9.7692 -9.7692 -9.7661 -9.7661 -9.7609 -9.7609 -9.5716 -9.5716 -9.5633 -9.5633 -9.5526 -9.5526 -9.5486 -9.5486 -9.5393 -9.5393 -9.5347 -9.5347 -9.5261 -9.5261 -9.5208 -9.5208 -9.5137 -9.5137 -9.5018 -9.5018 -9.4831 -9.4831 -9.4784 -9.4784 -9.4450 -9.4450 -9.4317 -9.4317 -9.2863 -9.2863 -9.2841 -9.2841 -9.2185 -9.2185 -9.2156 -9.2156 -0.5743 -0.5743 -0.5277 -0.5277 0.1262 0.1262 0.1560 0.1560 0.1873 0.1873 0.2158 0.2158 0.2671 0.2671 0.3129 0.3129 0.3857 0.3857 0.4385 0.4385 0.4573 0.4573 0.5466 0.5466 0.6336 0.6336 0.7220 0.7220 0.8061 0.8061 0.8523 0.8523 0.9155 0.9155 0.9366 0.9366 1.0742 1.0742 1.1060 1.1060 1.2059 1.2059 1.2376 1.2376 1.2722 1.2722 1.3015 1.3015 1.3657 1.3657 1.4039 1.4039 1.4796 1.4796 1.5349 1.5349 1.5799 1.5799 1.6696 1.6696 1.8098 1.8098 1.8358 1.8358 1.8726 1.8726 1.9567 1.9567 1.9996 1.9996 2.0415 2.0415 4.0340 4.0340 4.0510 4.0510 4.0681 4.0681 4.0829 4.0829 4.1328 4.1328 4.1505 4.1505 4.8051 4.8051 4.8330 4.8330 4.8441 4.8441 4.8699 4.8699 7.4774 7.4774 7.9724 7.9724 8.0987 8.0987 8.1344 8.1344 8.1911 8.1911 8.2187 8.2187 8.4023 8.4023 8.4789 8.4789 8.6108 8.6108 8.6964 8.6964 8.7309 8.7309 8.7627 8.7627 9.1614 9.1614 9.2522 9.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9984 0.9984 0.9946 0.9946 0.9841 0.9841 0.6109 0.6109 0.3008 0.3008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.0000 ( 58778 PWs) bands (ev): -74.1878 -74.1878 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1335 -26.1335 -26.1330 -26.1330 -26.1325 -26.1325 -26.1319 -26.1319 -26.1314 -26.1314 -26.1313 -26.1313 -25.8807 -25.8807 -25.8806 -25.8806 -11.0448 -11.0448 -10.9879 -10.9879 -10.8764 -10.8764 -10.8354 -10.8354 -10.8315 -10.8315 -10.7784 -10.7784 -10.7502 -10.7502 -10.7181 -10.7181 -10.6634 -10.6634 -10.6450 -10.6450 -10.6419 -10.6419 -10.5814 -10.5814 -9.8033 -9.8033 -9.7927 -9.7927 -9.7807 -9.7807 -9.7700 -9.7700 -9.7637 -9.7637 -9.7574 -9.7574 -9.5704 -9.5704 -9.5595 -9.5595 -9.5528 -9.5528 -9.5501 -9.5501 -9.5440 -9.5440 -9.5316 -9.5316 -9.5264 -9.5264 -9.5140 -9.5140 -9.5081 -9.5081 -9.4971 -9.4971 -9.4805 -9.4805 -9.4676 -9.4676 -9.4584 -9.4584 -9.4328 -9.4328 -9.2849 -9.2849 -9.2843 -9.2843 -9.2222 -9.2222 -9.2166 -9.2166 -0.6299 -0.6299 -0.5256 -0.5256 0.0747 0.0747 0.1289 0.1289 0.1605 0.1605 0.1908 0.1908 0.2779 0.2779 0.3033 0.3033 0.3962 0.3962 0.4260 0.4260 0.5165 0.5165 0.6063 0.6063 0.6582 0.6582 0.7352 0.7352 0.7814 0.7814 0.8351 0.8351 0.9347 0.9347 1.0142 1.0142 1.0498 1.0498 1.1292 1.1292 1.1470 1.1470 1.2374 1.2374 1.2952 1.2952 1.3194 1.3194 1.3950 1.3950 1.4181 1.4181 1.4966 1.4966 1.5276 1.5276 1.6245 1.6245 1.6800 1.6800 1.7348 1.7348 1.8225 1.8225 1.8938 1.8938 1.9608 1.9608 2.0181 2.0181 2.0483 2.0483 4.0276 4.0276 4.0443 4.0443 4.0629 4.0629 4.0818 4.0818 4.1275 4.1275 4.1505 4.1505 4.7736 4.7736 4.8024 4.8024 4.8325 4.8325 4.8773 4.8773 7.1329 7.1329 7.8899 7.8899 8.0663 8.0663 8.1100 8.1100 8.2539 8.2539 8.2986 8.2986 8.4172 8.4172 8.6038 8.6038 8.6904 8.6904 8.7576 8.7576 9.0157 9.0157 9.2679 9.2679 9.3474 9.3474 9.3888 9.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9991 0.9991 0.9963 0.9963 0.9853 0.9853 0.6998 0.6998 0.2994 0.2994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.3333 ( 58795 PWs) bands (ev): -74.1881 -74.1881 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1332 -26.1332 -26.1327 -26.1327 -26.1325 -26.1325 -26.1319 -26.1319 -26.1318 -26.1318 -26.1316 -26.1316 -25.8807 -25.8807 -25.8807 -25.8807 -11.0423 -11.0423 -11.0171 -11.0171 -10.8576 -10.8576 -10.8305 -10.8305 -10.8270 -10.8270 -10.8202 -10.8202 -10.7529 -10.7529 -10.7121 -10.7121 -10.6640 -10.6640 -10.6220 -10.6220 -10.6060 -10.6060 -10.5842 -10.5842 -9.8052 -9.8052 -9.7956 -9.7956 -9.7784 -9.7784 -9.7692 -9.7692 -9.7661 -9.7661 -9.7609 -9.7609 -9.5716 -9.5716 -9.5633 -9.5633 -9.5526 -9.5526 -9.5486 -9.5486 -9.5393 -9.5393 -9.5347 -9.5347 -9.5261 -9.5261 -9.5208 -9.5208 -9.5137 -9.5137 -9.5018 -9.5018 -9.4831 -9.4831 -9.4784 -9.4784 -9.4450 -9.4450 -9.4317 -9.4317 -9.2863 -9.2863 -9.2841 -9.2841 -9.2185 -9.2185 -9.2156 -9.2156 -0.5743 -0.5743 -0.5277 -0.5277 0.1262 0.1262 0.1560 0.1560 0.1873 0.1873 0.2158 0.2158 0.2671 0.2671 0.3129 0.3129 0.3857 0.3857 0.4385 0.4385 0.4573 0.4573 0.5466 0.5466 0.6336 0.6336 0.7220 0.7220 0.8061 0.8061 0.8523 0.8523 0.9155 0.9155 0.9366 0.9366 1.0742 1.0742 1.1060 1.1060 1.2059 1.2059 1.2376 1.2376 1.2722 1.2722 1.3015 1.3015 1.3657 1.3657 1.4039 1.4039 1.4796 1.4796 1.5349 1.5349 1.5799 1.5799 1.6696 1.6696 1.8098 1.8098 1.8358 1.8358 1.8726 1.8726 1.9567 1.9567 1.9996 1.9996 2.0415 2.0415 4.0340 4.0340 4.0510 4.0510 4.0681 4.0681 4.0829 4.0829 4.1328 4.1328 4.1505 4.1505 4.8051 4.8051 4.8330 4.8330 4.8441 4.8441 4.8699 4.8699 7.4774 7.4774 7.9724 7.9724 8.0987 8.0987 8.1344 8.1344 8.1911 8.1911 8.2187 8.2187 8.4023 8.4023 8.4789 8.4789 8.6108 8.6108 8.6964 8.6964 8.7309 8.7309 8.7627 8.7627 9.1614 9.1614 9.2522 9.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9985 0.9985 0.9946 0.9946 0.9841 0.9841 0.6109 0.6109 0.3008 0.3008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.3333 ( 58795 PWs) bands (ev): -74.1881 -74.1881 -74.1871 -74.1871 -43.9720 -43.9720 -43.9720 -43.9720 -42.7748 -42.7748 -42.7748 -42.7748 -42.7664 -42.7664 -42.7664 -42.7664 -26.1332 -26.1332 -26.1327 -26.1327 -26.1325 -26.1325 -26.1319 -26.1319 -26.1318 -26.1318 -26.1316 -26.1316 -25.8807 -25.8807 -25.8807 -25.8807 -11.0423 -11.0423 -11.0171 -11.0171 -10.8576 -10.8576 -10.8305 -10.8305 -10.8270 -10.8270 -10.8202 -10.8202 -10.7529 -10.7529 -10.7121 -10.7121 -10.6640 -10.6640 -10.6220 -10.6220 -10.6060 -10.6060 -10.5842 -10.5842 -9.8052 -9.8052 -9.7956 -9.7956 -9.7784 -9.7784 -9.7692 -9.7692 -9.7661 -9.7661 -9.7609 -9.7609 -9.5716 -9.5716 -9.5633 -9.5633 -9.5526 -9.5526 -9.5486 -9.5486 -9.5393 -9.5393 -9.5347 -9.5347 -9.5261 -9.5261 -9.5208 -9.5208 -9.5137 -9.5137 -9.5018 -9.5018 -9.4831 -9.4831 -9.4784 -9.4784 -9.4450 -9.4450 -9.4317 -9.4317 -9.2863 -9.2863 -9.2841 -9.2841 -9.2185 -9.2185 -9.2156 -9.2156 -0.5743 -0.5743 -0.5277 -0.5277 0.1262 0.1262 0.1560 0.1560 0.1873 0.1873 0.2158 0.2158 0.2671 0.2671 0.3129 0.3129 0.3857 0.3857 0.4385 0.4385 0.4573 0.4573 0.5466 0.5466 0.6336 0.6336 0.7220 0.7220 0.8061 0.8061 0.8523 0.8523 0.9155 0.9155 0.9366 0.9366 1.0742 1.0742 1.1060 1.1060 1.2059 1.2059 1.2376 1.2376 1.2722 1.2722 1.3015 1.3015 1.3657 1.3657 1.4039 1.4039 1.4796 1.4796 1.5349 1.5349 1.5799 1.5799 1.6696 1.6696 1.8098 1.8098 1.8358 1.8358 1.8726 1.8726 1.9567 1.9567 1.9996 1.9996 2.0415 2.0415 4.0340 4.0340 4.0510 4.0510 4.0681 4.0681 4.0829 4.0829 4.1328 4.1328 4.1505 4.1505 4.8051 4.8051 4.8330 4.8330 4.8441 4.8441 4.8699 4.8699 7.4774 7.4774 7.9724 7.9724 8.0987 8.0987 8.1344 8.1344 8.1911 8.1911 8.2187 8.2187 8.4023 8.4023 8.4789 8.4789 8.6108 8.6108 8.6964 8.6964 8.7309 8.7309 8.7627 8.7627 9.1614 9.1614 9.2522 9.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9984 0.9984 0.9946 0.9946 0.9841 0.9841 0.6109 0.6109 0.3008 0.3008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1390 ev ! total energy = -1239.78053284 Ry Harris-Foulkes estimate = -1239.78053285 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -675.25370692 Ry hartree contribution = 390.55529446 Ry xc contribution = -240.29822538 Ry ewald contribution = -714.78118745 Ry smearing contrib. (-TS) = -0.00270755 Ry convergence has been achieved in 32 iterations Writing output data file K4MnBr6.save init_run : 28.90s CPU 21.99s WALL ( 1 calls) electrons : 2322.81s CPU 1693.18s WALL ( 1 calls) Called by init_run: wfcinit : 25.44s CPU 19.50s WALL ( 1 calls) potinit : 0.55s CPU 0.52s WALL ( 1 calls) Called by electrons: c_bands : 1644.26s CPU 1336.97s WALL ( 33 calls) sum_band : 645.19s CPU 336.33s WALL ( 33 calls) v_of_rho : 1.66s CPU 0.85s WALL ( 33 calls) v_h : 0.13s CPU 0.07s WALL ( 33 calls) v_xc : 1.53s CPU 0.78s WALL ( 33 calls) newd : 29.60s CPU 17.90s WALL ( 33 calls) mix_rho : 2.40s CPU 1.23s WALL ( 33 calls) Called by c_bands: init_us_2 : 17.55s CPU 9.23s WALL ( 938 calls) cegterg : 1452.78s CPU 1236.91s WALL ( 462 calls) Called by sum_band: sum_band:bec : 19.39s CPU 9.84s WALL ( 462 calls) addusdens : 19.31s CPU 13.79s WALL ( 33 calls) Called by *egterg: h_psi : 942.78s CPU 744.92s WALL ( 1376 calls) s_psi : 114.75s CPU 114.50s WALL ( 1376 calls) g_psi : 3.93s CPU 3.96s WALL ( 900 calls) cdiaghg : 80.30s CPU 81.45s WALL ( 1348 calls) cegterg:over : 89.44s CPU 89.32s WALL ( 900 calls) cegterg:upda : 78.79s CPU 81.96s WALL ( 900 calls) cegterg:last : 41.68s CPU 41.63s WALL ( 462 calls) cdiaghg:chol : 5.03s CPU 5.27s WALL ( 1348 calls) cdiaghg:inve : 4.20s CPU 4.12s WALL ( 1348 calls) cdiaghg:para : 7.39s CPU 7.53s WALL ( 2696 calls) Called by h_psi: h_psi:vloc : 700.82s CPU 504.32s WALL ( 1376 calls) h_psi:vnl : 231.92s CPU 231.98s WALL ( 1376 calls) add_vuspsi : 117.48s CPU 117.54s WALL ( 1376 calls) General routines calbec : 277.22s CPU 197.39s WALL ( 1838 calls) fft : 2.35s CPU 1.25s WALL ( 629 calls) fftw : 1031.62s CPU 657.35s WALL ( 1080524 calls) Parallel routines fft_scatter : 231.78s CPU 186.03s WALL ( 1081153 calls) PWSCF : 39m36.07s CPU 29m10.91s WALL This run was terminated on: 19:17:43 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=