Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:41:19 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 128 91 24 8414 5027 698 Max 129 92 25 8418 5059 704 Sum 4613 3281 869 302993 181485 25209 bravais-lattice index = 14 lattice parameter (alat) = 14.0718 a.u. unit-cell volume = 4303.7610 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 14.071845 celldm(2)= 1.143101 celldm(3)= 1.400349 celldm(4)= 0.208082 celldm(5)= 0.082913 celldm(6)= 0.155555 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.177815 1.129186 0.000000 ) a(3) = ( 0.116107 0.276695 1.367822 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.157472 -0.053029 ) b(2) = ( 0.000000 0.885594 -0.179146 ) b(3) = ( 0.000000 0.000000 0.731089 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 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= 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 0.2436964), wk = 0.0740741 k( 3) = ( 0.0000000 0.2951979 -0.0597153), wk = 0.0740741 k( 4) = ( 0.0000000 0.2951979 0.1839812), wk = 0.0740741 k( 5) = ( 0.0000000 0.2951979 -0.3034117), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0524907 -0.0176765), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0524907 0.2260200), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0524907 -0.2613729), wk = 0.0740741 k( 9) = ( 0.3333333 0.2427072 -0.0773917), wk = 0.0740741 k( 10) = ( 0.3333333 0.2427072 0.1663047), wk = 0.0740741 k( 11) = ( 0.3333333 0.2427072 -0.3210882), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3476886 0.0420388), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3476886 0.2857352), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3476886 -0.2016576), 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: 302993 G-vectors FFT dimensions: ( 75, 90, 108) Smooth grid: 181485 G-vectors FFT dimensions: ( 64, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.83 Mb ( 1280, 196) NL pseudopotentials 7.30 Mb ( 640, 748) Each V/rho on FFT grid 0.31 Mb ( 20250) Each G-vector array 0.06 Mb ( 8418) G-vector shells 0.06 Mb ( 8369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.31 Mb ( 1280, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 4.47 Mb ( 748, 2, 196) Arrays for rho mixing 2.47 Mb ( 20250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 163.81474, renormalised to 164.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 17.7 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 2.1 total cpu time spent up to now is 76.0 secs total energy = -928.17248791 Ry Harris-Foulkes estimate = -929.30906400 Ry estimated scf accuracy < 1.54851855 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.6 total cpu time spent up to now is 119.1 secs total energy = -925.47362320 Ry Harris-Foulkes estimate = -933.01386045 Ry estimated scf accuracy < 50.40976704 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 5.4 total cpu time spent up to now is 157.3 secs total energy = -927.63764782 Ry Harris-Foulkes estimate = -929.40663835 Ry estimated scf accuracy < 17.32212171 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.2 total cpu time spent up to now is 188.1 secs total energy = -928.46013740 Ry Harris-Foulkes estimate = -931.41458658 Ry estimated scf accuracy < 57.44400125 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.0 total cpu time spent up to now is 219.0 secs total energy = -928.99952158 Ry Harris-Foulkes estimate = -929.18580097 Ry estimated scf accuracy < 6.94585341 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 244.3 secs total energy = -928.97097572 Ry Harris-Foulkes estimate = -929.05469426 Ry estimated scf accuracy < 4.37937318 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 268.8 secs total energy = -928.95766155 Ry Harris-Foulkes estimate = -928.99420603 Ry estimated scf accuracy < 1.27198011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 293.2 secs total energy = -928.96260784 Ry Harris-Foulkes estimate = -928.97323113 Ry estimated scf accuracy < 0.15004368 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-05, avg # of iterations = 1.8 total cpu time spent up to now is 318.5 secs total energy = -928.96604198 Ry Harris-Foulkes estimate = -928.96960748 Ry estimated scf accuracy < 0.04632558 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 7.3 total cpu time spent up to now is 350.0 secs total energy = -928.96815489 Ry Harris-Foulkes estimate = -928.96850394 Ry estimated scf accuracy < 0.00117484 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 7.8 total cpu time spent up to now is 396.9 secs total energy = -928.96850893 Ry Harris-Foulkes estimate = -928.96876300 Ry estimated scf accuracy < 0.00431710 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 421.4 secs total energy = -928.96860848 Ry Harris-Foulkes estimate = -928.96867273 Ry estimated scf accuracy < 0.00025012 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 447.2 secs total energy = -928.96863586 Ry Harris-Foulkes estimate = -928.96864923 Ry estimated scf accuracy < 0.00018970 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 471.8 secs total energy = -928.96864351 Ry Harris-Foulkes estimate = -928.96864638 Ry estimated scf accuracy < 0.00004323 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 496.3 secs total energy = -928.96864493 Ry Harris-Foulkes estimate = -928.96864553 Ry estimated scf accuracy < 0.00000269 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 524.3 secs total energy = -928.96864526 Ry Harris-Foulkes estimate = -928.96864546 Ry estimated scf accuracy < 0.00000093 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 551.7 secs total energy = -928.96864531 Ry Harris-Foulkes estimate = -928.96864547 Ry estimated scf accuracy < 0.00000158 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 1.1 total cpu time spent up to now is 576.5 secs total energy = -928.96864538 Ry Harris-Foulkes estimate = -928.96864543 Ry estimated scf accuracy < 0.00000045 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 1.0 total cpu time spent up to now is 600.9 secs total energy = -928.96864539 Ry Harris-Foulkes estimate = -928.96864542 Ry estimated scf accuracy < 0.00000011 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 1.0 total cpu time spent up to now is 625.4 secs total energy = -928.96864541 Ry Harris-Foulkes estimate = -928.96864541 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 650.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22687 PWs) bands (ev): -22.2089 -22.2089 -22.1252 -22.1252 -21.9420 -21.9420 -21.9307 -21.9307 -21.8621 -21.8621 -21.8531 -21.8531 -21.8084 -21.8084 -21.8076 -21.8076 -7.9606 -7.9606 -7.7069 -7.7069 -7.5459 -7.5459 -7.4542 -7.4542 -7.4150 -7.4150 -7.3367 -7.3367 -7.2339 -7.2339 -7.2163 -7.2163 -7.0679 -7.0679 -6.9460 -6.9460 -6.8150 -6.8150 -6.6647 -6.6647 -6.6124 -6.6124 -6.5261 -6.5261 -6.5015 -6.5015 -6.4398 -6.4398 -6.3693 -6.3693 -6.3353 -6.3353 -6.1585 -6.1585 -5.9929 -5.9929 -5.9342 -5.9342 -5.8206 -5.8206 -5.7982 -5.7982 -5.7745 -5.7745 -5.7370 -5.7370 -5.7169 -5.7169 -5.6818 -5.6818 -5.6577 -5.6577 -5.6533 -5.6533 -5.5998 -5.5998 -5.5690 -5.5690 -5.5202 -5.5202 -5.4924 -5.4924 -5.4846 -5.4846 0.2116 0.2116 0.7441 0.7441 0.8042 0.8042 0.8934 0.8934 1.3960 1.3960 1.4762 1.4762 1.5499 1.5499 1.6143 1.6143 1.6915 1.6915 1.7002 1.7002 1.7997 1.7997 1.8000 1.8000 1.9131 1.9131 1.9685 1.9685 1.9818 1.9818 2.0877 2.0877 2.1044 2.1044 2.1076 2.1076 2.1555 2.1555 2.2534 2.2534 2.3083 2.3083 2.4491 2.4491 2.4926 2.4926 2.5815 2.5815 2.8452 2.8452 2.9028 2.9028 3.0572 3.0572 3.2864 3.2864 3.5502 3.5502 3.6729 3.6729 3.8134 3.8134 4.0713 4.0713 4.0819 4.0819 4.4928 4.4928 4.8233 4.8233 4.9275 4.9275 4.9674 4.9674 4.9826 4.9826 5.0253 5.0253 5.0255 5.0255 5.1275 5.1275 5.2010 5.2010 5.5003 5.5003 5.5462 5.5462 5.6783 5.6783 5.8171 5.8171 5.9695 5.9695 5.9795 5.9795 6.1350 6.1350 6.1959 6.1959 7.2071 7.2071 8.5541 8.5541 8.8477 8.8477 9.0093 9.0093 9.2461 9.2461 9.4069 9.4069 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 0.9999 0.9999 0.9977 0.9977 0.9977 0.9977 0.1934 0.1934 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2437 ( 22682 PWs) bands (ev): -22.2089 -22.2089 -22.1252 -22.1252 -21.9420 -21.9420 -21.9308 -21.9308 -21.8621 -21.8621 -21.8531 -21.8531 -21.8084 -21.8084 -21.8076 -21.8076 -7.9774 -7.9774 -7.6812 -7.6812 -7.5594 -7.5594 -7.4597 -7.4597 -7.3992 -7.3992 -7.3535 -7.3535 -7.2317 -7.2317 -7.1636 -7.1636 -7.0705 -7.0705 -6.9620 -6.9620 -6.8147 -6.8147 -6.6856 -6.6856 -6.5990 -6.5990 -6.5573 -6.5573 -6.4952 -6.4952 -6.4374 -6.4374 -6.3666 -6.3666 -6.3468 -6.3468 -6.1592 -6.1592 -5.9905 -5.9905 -5.9522 -5.9522 -5.8275 -5.8275 -5.7886 -5.7886 -5.7605 -5.7605 -5.7276 -5.7276 -5.7127 -5.7127 -5.6833 -5.6833 -5.6633 -5.6633 -5.6553 -5.6553 -5.5991 -5.5991 -5.5629 -5.5629 -5.5243 -5.5243 -5.4941 -5.4941 -5.4798 -5.4798 0.2427 0.2427 0.7620 0.7620 0.8322 0.8322 0.8722 0.8722 1.3974 1.3974 1.4870 1.4870 1.5729 1.5729 1.6184 1.6184 1.6381 1.6381 1.6968 1.6968 1.7921 1.7921 1.8190 1.8190 1.9161 1.9161 1.9398 1.9398 2.0097 2.0097 2.0701 2.0701 2.0734 2.0734 2.0994 2.0994 2.1851 2.1851 2.2439 2.2439 2.3111 2.3111 2.4373 2.4373 2.4937 2.4937 2.5343 2.5343 2.7925 2.7925 2.9408 2.9408 3.1292 3.1292 3.3155 3.3155 3.5169 3.5169 3.6542 3.6542 3.8134 3.8134 4.0704 4.0704 4.0810 4.0810 4.5025 4.5025 4.8001 4.8001 4.9196 4.9196 4.9665 4.9665 4.9791 4.9791 5.0014 5.0014 5.0483 5.0483 5.1361 5.1361 5.2387 5.2387 5.4537 5.4537 5.5609 5.5609 5.6143 5.6143 5.8293 5.8293 5.8933 5.8933 5.9958 5.9958 6.0588 6.0588 6.1547 6.1547 7.6472 7.6472 8.3473 8.3473 8.9475 8.9475 9.0058 9.0058 9.1621 9.1621 9.2192 9.2192 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 0.9999 0.9999 0.9996 0.9996 0.9878 0.9878 0.1131 0.1131 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2952-0.0597 ( 22644 PWs) bands (ev): -22.2085 -22.2085 -22.1257 -22.1257 -21.9410 -21.9410 -21.9317 -21.9317 -21.8619 -21.8619 -21.8530 -21.8530 -21.8085 -21.8085 -21.8077 -21.8077 -7.9562 -7.9562 -7.8157 -7.8157 -7.4825 -7.4825 -7.4481 -7.4481 -7.3890 -7.3890 -7.3438 -7.3438 -7.2128 -7.2128 -7.1334 -7.1334 -7.0670 -7.0670 -6.9158 -6.9158 -6.8786 -6.8786 -6.6824 -6.6824 -6.5948 -6.5948 -6.5688 -6.5688 -6.4781 -6.4781 -6.4429 -6.4429 -6.3726 -6.3726 -6.3388 -6.3388 -6.1817 -6.1817 -6.0118 -6.0118 -5.9422 -5.9422 -5.8327 -5.8327 -5.7899 -5.7899 -5.7649 -5.7649 -5.7453 -5.7453 -5.7015 -5.7015 -5.6922 -5.6922 -5.6537 -5.6537 -5.6362 -5.6362 -5.6058 -5.6058 -5.5657 -5.5657 -5.5211 -5.5211 -5.5006 -5.5006 -5.4812 -5.4812 0.3293 0.3293 0.5797 0.5797 0.8367 0.8367 0.9180 0.9180 1.3473 1.3473 1.5296 1.5296 1.5553 1.5553 1.6162 1.6162 1.6647 1.6647 1.7069 1.7069 1.7668 1.7668 1.8215 1.8215 1.9196 1.9196 1.9570 1.9570 2.0380 2.0380 2.0822 2.0822 2.1076 2.1076 2.1315 2.1315 2.1799 2.1799 2.2798 2.2798 2.3168 2.3168 2.4124 2.4124 2.4505 2.4505 2.6341 2.6341 2.8308 2.8308 2.8958 2.8958 3.0791 3.0791 3.3021 3.3021 3.4989 3.4989 3.5966 3.5966 3.8580 3.8580 3.9948 3.9948 4.0946 4.0946 4.4956 4.4956 4.8518 4.8518 4.8922 4.8922 4.9323 4.9323 4.9544 4.9544 5.0634 5.0634 5.1178 5.1178 5.1375 5.1375 5.1678 5.1678 5.4901 5.4901 5.5279 5.5279 5.5842 5.5842 5.7689 5.7689 5.8924 5.8924 5.9949 5.9949 6.1351 6.1351 6.1618 6.1618 7.8253 7.8253 8.5298 8.5298 8.6522 8.6522 9.0384 9.0384 9.1653 9.1653 9.2353 9.2354 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 0.9639 0.9639 0.3297 0.3297 0.1036 0.1036 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 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 0.2952 0.1840 ( 22680 PWs) bands (ev): -22.2085 -22.2085 -22.1257 -22.1257 -21.9410 -21.9410 -21.9317 -21.9317 -21.8619 -21.8619 -21.8530 -21.8530 -21.8085 -21.8085 -21.8077 -21.8077 -7.9827 -7.9827 -7.7839 -7.7839 -7.5154 -7.5154 -7.4303 -7.4303 -7.3849 -7.3849 -7.3293 -7.3293 -7.1878 -7.1878 -7.1382 -7.1382 -7.0588 -7.0588 -6.9395 -6.9395 -6.8634 -6.8634 -6.6857 -6.6857 -6.6275 -6.6275 -6.5760 -6.5760 -6.4665 -6.4665 -6.4454 -6.4454 -6.3687 -6.3687 -6.3465 -6.3465 -6.1788 -6.1788 -6.0139 -6.0139 -5.9577 -5.9577 -5.8494 -5.8494 -5.7878 -5.7878 -5.7577 -5.7577 -5.7317 -5.7317 -5.7001 -5.7001 -5.6838 -5.6838 -5.6591 -5.6591 -5.6332 -5.6332 -5.6019 -5.6019 -5.5542 -5.5542 -5.5194 -5.5194 -5.5033 -5.5033 -5.4875 -5.4875 0.3504 0.3504 0.6038 0.6038 0.8585 0.8585 0.9506 0.9506 1.2980 1.2980 1.4963 1.4963 1.5654 1.5654 1.5853 1.5853 1.6591 1.6591 1.7506 1.7506 1.7720 1.7720 1.8011 1.8011 1.9202 1.9202 1.9934 1.9934 2.0265 2.0265 2.0517 2.0517 2.0899 2.0899 2.1347 2.1347 2.2125 2.2125 2.2803 2.2803 2.3223 2.3223 2.3841 2.3841 2.4642 2.4642 2.6052 2.6052 2.7493 2.7493 2.9356 2.9356 3.1414 3.1414 3.3405 3.3405 3.4732 3.4732 3.5605 3.5605 3.8570 3.8570 4.0052 4.0052 4.0904 4.0904 4.5242 4.5242 4.8123 4.8123 4.8779 4.8779 4.9454 4.9454 4.9730 4.9730 5.0557 5.0557 5.1069 5.1069 5.1217 5.1217 5.1634 5.1634 5.4327 5.4327 5.5506 5.5506 5.5772 5.5772 5.7673 5.7673 5.8343 5.8343 5.9820 5.9820 6.1031 6.1031 6.1674 6.1674 7.9989 7.9989 8.4373 8.4373 8.7877 8.7877 8.9135 8.9135 9.1125 9.1125 9.2477 9.2477 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 0.9792 0.9792 0.5215 0.5215 0.2694 0.2694 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2952-0.3034 ( 22671 PWs) bands (ev): -22.2085 -22.2085 -22.1257 -22.1257 -21.9410 -21.9410 -21.9318 -21.9318 -21.8619 -21.8619 -21.8530 -21.8530 -21.8085 -21.8085 -21.8077 -21.8077 -7.9786 -7.9786 -7.7934 -7.7934 -7.5037 -7.5037 -7.4463 -7.4463 -7.3850 -7.3850 -7.2986 -7.2986 -7.2245 -7.2245 -7.1048 -7.1048 -7.0773 -7.0773 -6.9318 -6.9318 -6.8720 -6.8720 -6.6929 -6.6929 -6.6173 -6.6173 -6.5765 -6.5765 -6.4706 -6.4706 -6.4402 -6.4402 -6.3668 -6.3668 -6.3507 -6.3507 -6.1820 -6.1820 -6.0121 -6.0121 -5.9607 -5.9607 -5.8452 -5.8452 -5.7792 -5.7792 -5.7619 -5.7619 -5.7297 -5.7297 -5.6971 -5.6971 -5.6875 -5.6875 -5.6624 -5.6624 -5.6315 -5.6315 -5.6044 -5.6044 -5.5519 -5.5519 -5.5245 -5.5245 -5.5061 -5.5061 -5.4834 -5.4834 0.3498 0.3498 0.6083 0.6083 0.8644 0.8644 0.9273 0.9273 1.3246 1.3246 1.5229 1.5229 1.5362 1.5362 1.6231 1.6231 1.6444 1.6444 1.7073 1.7073 1.7667 1.7667 1.8256 1.8256 1.9149 1.9149 1.9732 1.9732 2.0336 2.0336 2.0553 2.0553 2.0945 2.0945 2.1114 2.1114 2.2163 2.2163 2.2720 2.2720 2.3207 2.3207 2.3976 2.3976 2.4723 2.4723 2.6096 2.6096 2.7603 2.7603 2.9189 2.9189 3.1653 3.1653 3.3338 3.3338 3.4681 3.4681 3.5555 3.5555 3.8511 3.8511 4.0124 4.0124 4.0858 4.0858 4.5383 4.5383 4.7972 4.7972 4.8734 4.8734 4.9573 4.9573 4.9756 4.9756 5.0540 5.0540 5.0859 5.0859 5.1200 5.1200 5.1882 5.1882 5.4417 5.4417 5.5384 5.5384 5.6259 5.6259 5.7491 5.7491 5.8007 5.8007 5.9739 5.9739 6.1134 6.1134 6.1698 6.1698 8.1378 8.1378 8.4353 8.4353 8.6986 8.6986 8.9529 8.9529 9.0016 9.0016 9.1612 9.1612 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 0.9999 0.9999 0.9815 0.9815 0.8362 0.8362 0.2944 0.2944 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0525-0.0177 ( 22680 PWs) bands (ev): -22.2086 -22.2086 -22.1251 -22.1251 -21.9419 -21.9419 -21.9307 -21.9307 -21.8621 -21.8621 -21.8533 -21.8533 -21.8086 -21.8086 -21.8079 -21.8079 -7.9828 -7.9828 -7.6995 -7.6995 -7.5171 -7.5171 -7.4875 -7.4875 -7.4142 -7.4142 -7.3667 -7.3667 -7.2660 -7.2660 -7.1535 -7.1535 -7.0700 -7.0700 -6.9321 -6.9321 -6.8162 -6.8162 -6.6806 -6.6806 -6.6108 -6.6108 -6.5444 -6.5444 -6.4626 -6.4626 -6.4277 -6.4277 -6.3876 -6.3876 -6.3462 -6.3462 -6.1466 -6.1466 -5.9891 -5.9891 -5.9365 -5.9365 -5.8226 -5.8226 -5.8069 -5.8069 -5.7659 -5.7659 -5.7320 -5.7320 -5.6895 -5.6895 -5.6733 -5.6733 -5.6606 -5.6606 -5.6414 -5.6414 -5.6071 -5.6071 -5.5649 -5.5649 -5.5300 -5.5300 -5.4977 -5.4977 -5.4893 -5.4893 0.2685 0.2685 0.7438 0.7438 0.8302 0.8302 0.8823 0.8823 1.3959 1.3959 1.4230 1.4230 1.4732 1.4732 1.6174 1.6174 1.6370 1.6370 1.7302 1.7302 1.7820 1.7820 1.8050 1.8050 1.9270 1.9270 1.9352 1.9352 2.0024 2.0024 2.0369 2.0369 2.0755 2.0755 2.1625 2.1625 2.1765 2.1765 2.2664 2.2664 2.3287 2.3287 2.4353 2.4353 2.5016 2.5016 2.5354 2.5354 2.7450 2.7450 2.9738 2.9738 3.1454 3.1454 3.3787 3.3787 3.5457 3.5457 3.6052 3.6052 3.8260 3.8260 4.0657 4.0657 4.0803 4.0803 4.5253 4.5253 4.7956 4.7956 4.9246 4.9246 4.9381 4.9381 4.9919 4.9919 5.0090 5.0090 5.0773 5.0773 5.1455 5.1455 5.2172 5.2172 5.4592 5.4592 5.4762 5.4762 5.6003 5.6003 5.7699 5.7699 5.8171 5.8171 6.0002 6.0002 6.0804 6.0804 6.1294 6.1294 7.9281 7.9281 8.5288 8.5288 8.7479 8.7479 9.0501 9.0501 9.1525 9.1525 9.2030 9.2030 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 0.9998 0.9998 0.9993 0.9993 0.9055 0.9055 0.0603 0.0603 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 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 = 0.3333-0.0525 0.2260 ( 22678 PWs) bands (ev): -22.2086 -22.2086 -22.1251 -22.1251 -21.9419 -21.9419 -21.9308 -21.9308 -21.8621 -21.8621 -21.8532 -21.8532 -21.8085 -21.8085 -21.8079 -21.8079 -7.9932 -7.9932 -7.7135 -7.7135 -7.5306 -7.5306 -7.4551 -7.4551 -7.3954 -7.3954 -7.3229 -7.3229 -7.2505 -7.2505 -7.2094 -7.2094 -7.0522 -7.0522 -6.9531 -6.9531 -6.8052 -6.8052 -6.7246 -6.7246 -6.5916 -6.5916 -6.5433 -6.5433 -6.4661 -6.4661 -6.4299 -6.4299 -6.3902 -6.3902 -6.3484 -6.3484 -6.1386 -6.1386 -5.9904 -5.9904 -5.9583 -5.9583 -5.8609 -5.8609 -5.7918 -5.7918 -5.7404 -5.7404 -5.7188 -5.7188 -5.6899 -5.6899 -5.6700 -5.6700 -5.6550 -5.6550 -5.6432 -5.6432 -5.6050 -5.6050 -5.5556 -5.5556 -5.5318 -5.5318 -5.5084 -5.5084 -5.4884 -5.4884 0.2885 0.2885 0.7786 0.7786 0.8494 0.8494 0.8987 0.8987 1.3556 1.3556 1.4256 1.4256 1.4906 1.4906 1.5512 1.5512 1.6903 1.6903 1.7036 1.7036 1.7877 1.7877 1.8198 1.8198 1.9014 1.9014 1.9289 1.9289 2.0024 2.0024 2.0431 2.0431 2.0754 2.0754 2.1230 2.1230 2.1611 2.1611 2.2802 2.2802 2.3067 2.3067 2.4402 2.4402 2.5042 2.5042 2.5837 2.5837 2.8237 2.8237 2.8738 2.8738 3.0856 3.0856 3.4331 3.4331 3.4995 3.4995 3.6855 3.6855 3.8288 3.8288 4.0578 4.0578 4.0787 4.0787 4.4818 4.4818 4.8189 4.8189 4.9146 4.9146 4.9538 4.9538 4.9719 4.9719 5.0207 5.0207 5.0401 5.0401 5.1117 5.1117 5.2610 5.2610 5.3086 5.3086 5.5596 5.5596 5.6284 5.6284 5.7794 5.7794 5.8200 5.8200 5.9377 5.9377 6.0537 6.0537 6.1251 6.1251 8.1439 8.1439 8.5655 8.5655 8.8624 8.8624 8.9022 8.9022 9.1529 9.1530 9.1788 9.1789 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 0.9984 0.9984 0.9933 0.9933 0.4339 0.4339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0525-0.2614 ( 22674 PWs) bands (ev): -22.2086 -22.2086 -22.1251 -22.1251 -21.9419 -21.9419 -21.9308 -21.9308 -21.8621 -21.8621 -21.8532 -21.8532 -21.8086 -21.8086 -21.8079 -21.8079 -7.9962 -7.9962 -7.6924 -7.6924 -7.5262 -7.5262 -7.4707 -7.4707 -7.4198 -7.4198 -7.3560 -7.3560 -7.2371 -7.2371 -7.1648 -7.1648 -7.0563 -7.0563 -6.9455 -6.9455 -6.8171 -6.8171 -6.7051 -6.7051 -6.6016 -6.6016 -6.5525 -6.5525 -6.4617 -6.4617 -6.4366 -6.4366 -6.3885 -6.3885 -6.3453 -6.3453 -6.1452 -6.1452 -5.9922 -5.9922 -5.9548 -5.9548 -5.8500 -5.8500 -5.7887 -5.7887 -5.7492 -5.7492 -5.7269 -5.7269 -5.6838 -5.6838 -5.6722 -5.6722 -5.6614 -5.6614 -5.6449 -5.6449 -5.6007 -5.6007 -5.5582 -5.5582 -5.5325 -5.5325 -5.4968 -5.4968 -5.4909 -5.4909 0.2956 0.2956 0.7771 0.7771 0.8579 0.8579 0.8742 0.8742 1.3687 1.3687 1.4071 1.4071 1.4986 1.4986 1.5730 1.5730 1.6514 1.6514 1.7289 1.7289 1.7798 1.7798 1.8205 1.8205 1.9311 1.9311 1.9488 1.9488 1.9768 1.9768 2.0146 2.0146 2.0987 2.0987 2.1231 2.1231 2.2127 2.2127 2.2609 2.2609 2.2805 2.2805 2.4400 2.4400 2.5125 2.5125 2.5274 2.5274 2.7563 2.7563 2.9410 2.9410 3.1609 3.1609 3.3966 3.3966 3.5231 3.5231 3.6447 3.6447 3.8261 3.8261 4.0670 4.0670 4.0749 4.0749 4.5097 4.5097 4.7805 4.7805 4.9186 4.9186 4.9566 4.9566 4.9767 4.9767 5.0143 5.0143 5.0454 5.0454 5.1440 5.1440 5.2137 5.2137 5.3540 5.3540 5.5528 5.5528 5.5921 5.5921 5.7731 5.7731 5.8473 5.8473 5.9685 5.9685 6.0221 6.0221 6.1085 6.1085 8.2003 8.2003 8.5134 8.5134 8.7488 8.7488 9.0660 9.0660 9.1244 9.1244 9.2096 9.2096 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 0.9999 0.9999 0.9990 0.9990 0.9902 0.9902 0.0667 0.0667 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2427-0.0774 ( 22674 PWs) bands (ev): -22.2082 -22.2082 -22.1256 -22.1256 -21.9409 -21.9409 -21.9317 -21.9317 -21.8619 -21.8619 -21.8530 -21.8530 -21.8087 -21.8087 -21.8081 -21.8081 -7.9598 -7.9598 -7.7989 -7.7989 -7.5367 -7.5367 -7.4377 -7.4377 -7.3917 -7.3917 -7.3365 -7.3365 -7.2556 -7.2556 -7.1370 -7.1370 -7.1035 -7.1035 -6.9064 -6.9064 -6.8375 -6.8375 -6.6627 -6.6627 -6.6056 -6.6056 -6.5320 -6.5320 -6.4633 -6.4633 -6.4235 -6.4235 -6.3799 -6.3799 -6.3450 -6.3450 -6.1814 -6.1814 -6.0049 -6.0049 -5.9225 -5.9225 -5.8125 -5.8125 -5.7809 -5.7809 -5.7569 -5.7569 -5.7344 -5.7344 -5.7025 -5.7025 -5.6776 -5.6776 -5.6687 -5.6687 -5.6470 -5.6470 -5.6156 -5.6156 -5.5742 -5.5742 -5.5451 -5.5451 -5.4984 -5.4984 -5.4878 -5.4878 0.3402 0.3402 0.5676 0.5676 0.8446 0.8446 0.8543 0.8543 1.3363 1.3363 1.4793 1.4793 1.5279 1.5279 1.5406 1.5406 1.6464 1.6464 1.7210 1.7210 1.7738 1.7738 1.8510 1.8510 1.9548 1.9548 1.9856 1.9856 2.0404 2.0404 2.0549 2.0549 2.1040 2.1040 2.1551 2.1551 2.2356 2.2356 2.2887 2.2887 2.3171 2.3171 2.4277 2.4277 2.4603 2.4603 2.6466 2.6466 2.7305 2.7305 2.9742 2.9742 3.0620 3.0620 3.3358 3.3358 3.5396 3.5396 3.5623 3.5623 3.8654 3.8654 4.0151 4.0151 4.0796 4.0796 4.4988 4.4988 4.8729 4.8729 4.9435 4.9435 4.9663 4.9663 4.9884 4.9884 5.0085 5.0085 5.0643 5.0643 5.1138 5.1138 5.1869 5.1869 5.4049 5.4049 5.5018 5.5018 5.6373 5.6373 5.7515 5.7515 5.8974 5.8974 5.9429 5.9429 6.1598 6.1598 6.1738 6.1738 8.1325 8.1325 8.3667 8.3667 8.6552 8.6552 8.9362 8.9362 9.1336 9.1336 9.2127 9.2127 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 0.9998 0.9998 0.9993 0.9993 0.9617 0.9617 0.3977 0.3977 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2427 0.1663 ( 22672 PWs) bands (ev): -22.2082 -22.2082 -22.1256 -22.1256 -21.9409 -21.9409 -21.9318 -21.9318 -21.8619 -21.8619 -21.8530 -21.8530 -21.8087 -21.8087 -21.8081 -21.8081 -7.9654 -7.9654 -7.8228 -7.8228 -7.4692 -7.4692 -7.4480 -7.4480 -7.3935 -7.3935 -7.3659 -7.3659 -7.2108 -7.2108 -7.1374 -7.1374 -7.1001 -7.1001 -6.9276 -6.9276 -6.8479 -6.8479 -6.6828 -6.6828 -6.5857 -6.5857 -6.5444 -6.5444 -6.4647 -6.4647 -6.4236 -6.4236 -6.3876 -6.3876 -6.3481 -6.3481 -6.1768 -6.1768 -6.0064 -6.0064 -5.9428 -5.9428 -5.8236 -5.8236 -5.7730 -5.7730 -5.7395 -5.7395 -5.7303 -5.7303 -5.7123 -5.7123 -5.6844 -5.6844 -5.6589 -5.6589 -5.6355 -5.6355 -5.6203 -5.6203 -5.5679 -5.5679 -5.5404 -5.5404 -5.5055 -5.5055 -5.4832 -5.4832 0.3710 0.3710 0.5781 0.5781 0.8466 0.8466 0.9019 0.9019 1.3174 1.3174 1.4472 1.4472 1.5082 1.5082 1.5456 1.5456 1.6294 1.6294 1.7322 1.7322 1.8106 1.8106 1.8197 1.8197 1.9561 1.9561 1.9983 1.9983 2.0331 2.0331 2.0500 2.0500 2.0962 2.0962 2.1442 2.1442 2.2036 2.2036 2.2765 2.2765 2.3298 2.3298 2.4181 2.4181 2.4819 2.4819 2.6695 2.6695 2.7647 2.7647 2.9028 2.9028 3.0697 3.0697 3.3445 3.3445 3.5281 3.5281 3.5933 3.5933 3.8723 3.8723 3.9876 3.9876 4.0926 4.0926 4.4977 4.4977 4.8821 4.8821 4.8974 4.8974 4.9237 4.9237 4.9428 4.9428 5.0464 5.0464 5.0836 5.0836 5.1360 5.1360 5.1746 5.1746 5.4592 5.4592 5.4799 5.4799 5.5852 5.5852 5.7935 5.7935 5.8410 5.8410 5.9436 5.9436 6.1305 6.1305 6.1330 6.1330 8.2351 8.2351 8.5266 8.5266 8.6430 8.6430 8.9744 8.9744 9.0424 9.0424 9.1654 9.1654 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 0.9894 0.9894 0.8583 0.8583 0.1137 0.1137 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2427-0.3211 ( 22664 PWs) bands (ev): -22.2082 -22.2082 -22.1256 -22.1256 -21.9409 -21.9409 -21.9318 -21.9318 -21.8619 -21.8619 -21.8530 -21.8530 -21.8087 -21.8087 -21.8081 -21.8081 -7.9772 -7.9772 -7.7946 -7.7946 -7.5229 -7.5229 -7.4246 -7.4246 -7.3935 -7.3935 -7.3352 -7.3352 -7.2321 -7.2321 -7.1425 -7.1425 -7.1036 -7.1036 -6.9191 -6.9191 -6.8365 -6.8365 -6.6886 -6.6886 -6.5855 -6.5855 -6.5531 -6.5531 -6.4583 -6.4583 -6.4267 -6.4267 -6.3846 -6.3846 -6.3467 -6.3467 -6.1730 -6.1730 -6.0097 -6.0097 -5.9422 -5.9422 -5.8199 -5.8199 -5.7663 -5.7663 -5.7584 -5.7584 -5.7329 -5.7329 -5.6997 -5.6997 -5.6814 -5.6814 -5.6646 -5.6646 -5.6440 -5.6440 -5.6054 -5.6054 -5.5610 -5.5610 -5.5517 -5.5517 -5.5092 -5.5092 -5.4819 -5.4819 0.3660 0.3660 0.5916 0.5916 0.8411 0.8411 0.8986 0.8986 1.3365 1.3365 1.4302 1.4302 1.4900 1.4900 1.5523 1.5523 1.6243 1.6243 1.7235 1.7235 1.8099 1.8099 1.8404 1.8404 1.9548 1.9548 2.0077 2.0077 2.0263 2.0263 2.0614 2.0614 2.1025 2.1025 2.1378 2.1378 2.2261 2.2261 2.2985 2.2985 2.3514 2.3514 2.3879 2.3879 2.4676 2.4676 2.6082 2.6082 2.7046 2.7046 2.9547 2.9547 3.1538 3.1538 3.3135 3.3135 3.5165 3.5165 3.5752 3.5752 3.8715 3.8715 4.0080 4.0080 4.0819 4.0819 4.5364 4.5364 4.8111 4.8111 4.9138 4.9138 4.9306 4.9306 4.9600 4.9600 5.0394 5.0394 5.0727 5.0727 5.1465 5.1465 5.2096 5.2096 5.3962 5.3962 5.5226 5.5226 5.5822 5.5822 5.7427 5.7427 5.8884 5.8884 5.9217 5.9217 6.1162 6.1162 6.1692 6.1692 8.3444 8.3444 8.3845 8.3845 8.7914 8.7914 8.9097 8.9097 9.0103 9.0103 9.1744 9.1744 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 0.9936 0.9936 0.9311 0.9311 0.0562 0.0562 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3477 0.0420 ( 22695 PWs) bands (ev): -22.2082 -22.2082 -22.1256 -22.1256 -21.9409 -21.9409 -21.9317 -21.9317 -21.8620 -21.8620 -21.8530 -21.8530 -21.8087 -21.8087 -21.8080 -21.8080 -7.9781 -7.9781 -7.7863 -7.7863 -7.5515 -7.5515 -7.4214 -7.4214 -7.3883 -7.3883 -7.3191 -7.3191 -7.2255 -7.2255 -7.1577 -7.1577 -7.0952 -7.0952 -6.9032 -6.9032 -6.8575 -6.8575 -6.6657 -6.6657 -6.6181 -6.6181 -6.5334 -6.5334 -6.4685 -6.4685 -6.4270 -6.4270 -6.3854 -6.3854 -6.3442 -6.3442 -6.1739 -6.1739 -6.0118 -6.0118 -5.9313 -5.9313 -5.8195 -5.8195 -5.7998 -5.7998 -5.7613 -5.7613 -5.7280 -5.7280 -5.7010 -5.7010 -5.6813 -5.6813 -5.6503 -5.6503 -5.6347 -5.6347 -5.6026 -5.6026 -5.5684 -5.5684 -5.5387 -5.5387 -5.5096 -5.5096 -5.4877 -5.4877 0.3562 0.3562 0.5986 0.5986 0.8455 0.8455 0.8815 0.8815 1.3162 1.3162 1.4381 1.4381 1.5132 1.5132 1.5961 1.5961 1.6275 1.6275 1.7404 1.7404 1.7874 1.7874 1.8340 1.8340 1.9283 1.9283 1.9782 1.9782 2.0271 2.0271 2.0497 2.0497 2.1063 2.1063 2.1663 2.1663 2.2499 2.2499 2.2766 2.2766 2.3513 2.3513 2.3940 2.3940 2.4610 2.4610 2.6118 2.6118 2.6870 2.6870 2.9839 2.9839 3.1178 3.1178 3.3700 3.3700 3.5166 3.5166 3.5406 3.5406 3.8692 3.8692 4.0126 4.0126 4.0798 4.0798 4.5135 4.5135 4.8513 4.8513 4.9119 4.9119 4.9387 4.9387 4.9673 4.9673 5.0360 5.0360 5.0817 5.0817 5.1359 5.1359 5.1932 5.1932 5.3986 5.3986 5.5160 5.5160 5.5805 5.5805 5.7474 5.7474 5.8546 5.8546 5.9398 5.9398 6.1364 6.1364 6.1628 6.1628 8.2837 8.2837 8.5000 8.5000 8.6475 8.6475 8.9038 8.9038 9.0818 9.0818 9.1763 9.1763 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 0.9950 0.9950 0.8741 0.8741 0.1150 0.1150 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3477 0.2857 ( 22674 PWs) bands (ev): -22.2082 -22.2082 -22.1256 -22.1256 -21.9409 -21.9409 -21.9318 -21.9318 -21.8619 -21.8619 -21.8530 -21.8530 -21.8086 -21.8086 -21.8081 -21.8081 -7.9802 -7.9802 -7.8189 -7.8189 -7.4828 -7.4828 -7.4349 -7.4349 -7.3844 -7.3844 -7.3377 -7.3377 -7.2053 -7.2053 -7.1361 -7.1361 -7.1002 -7.1002 -6.9195 -6.9195 -6.8647 -6.8647 -6.6989 -6.6989 -6.5850 -6.5850 -6.5444 -6.5444 -6.4772 -6.4772 -6.4348 -6.4348 -6.3885 -6.3885 -6.3424 -6.3424 -6.1746 -6.1746 -6.0105 -6.0105 -5.9545 -5.9545 -5.8370 -5.8370 -5.7778 -5.7778 -5.7556 -5.7556 -5.7226 -5.7226 -5.6975 -5.6975 -5.6794 -5.6794 -5.6520 -5.6520 -5.6262 -5.6262 -5.6090 -5.6090 -5.5565 -5.5565 -5.5395 -5.5395 -5.5076 -5.5076 -5.4923 -5.4923 0.3862 0.3862 0.6127 0.6127 0.8571 0.8571 0.9163 0.9163 1.3088 1.3088 1.4069 1.4069 1.4860 1.4860 1.5783 1.5783 1.6534 1.6534 1.7613 1.7613 1.7932 1.7932 1.8082 1.8082 1.9169 1.9169 1.9950 1.9950 2.0292 2.0292 2.0528 2.0528 2.0954 2.0954 2.1137 2.1137 2.2420 2.2420 2.2675 2.2675 2.3009 2.3009 2.4394 2.4394 2.4760 2.4760 2.6372 2.6372 2.7312 2.7312 2.9196 2.9196 3.1319 3.1319 3.3703 3.3703 3.5286 3.5286 3.5476 3.5476 3.8671 3.8671 3.9960 3.9960 4.0879 4.0879 4.5238 4.5238 4.8388 4.8388 4.8962 4.8962 4.9109 4.9109 4.9279 4.9279 5.0471 5.0471 5.1209 5.1209 5.1460 5.1460 5.1733 5.1733 5.3633 5.3633 5.5437 5.5437 5.5724 5.5724 5.7771 5.7771 5.8407 5.8407 5.8854 5.8854 6.0926 6.0926 6.1387 6.1387 8.4135 8.4135 8.5736 8.5736 8.7147 8.7147 8.9040 8.9040 8.9636 8.9636 9.2832 9.2832 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 0.9889 0.9889 0.2810 0.2810 0.0582 0.0582 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3477-0.2017 ( 22671 PWs) bands (ev): -22.2082 -22.2082 -22.1256 -22.1256 -21.9409 -21.9409 -21.9318 -21.9318 -21.8619 -21.8619 -21.8530 -21.8530 -21.8087 -21.8087 -21.8080 -21.8080 -7.9882 -7.9882 -7.7938 -7.7938 -7.5274 -7.5274 -7.4330 -7.4330 -7.3844 -7.3844 -7.3067 -7.3067 -7.2327 -7.2327 -7.1256 -7.1256 -7.0862 -7.0862 -6.9208 -6.9208 -6.8512 -6.8512 -6.7008 -6.7008 -6.6103 -6.6103 -6.5411 -6.5411 -6.4660 -6.4660 -6.4339 -6.4339 -6.3850 -6.3850 -6.3431 -6.3431 -6.1769 -6.1769 -6.0189 -6.0189 -5.9540 -5.9540 -5.8323 -5.8323 -5.7898 -5.7898 -5.7431 -5.7431 -5.7234 -5.7234 -5.6919 -5.6919 -5.6808 -5.6808 -5.6549 -5.6549 -5.6360 -5.6360 -5.6036 -5.6036 -5.5635 -5.5635 -5.5335 -5.5335 -5.5078 -5.5078 -5.4876 -5.4876 0.3835 0.3835 0.6164 0.6164 0.8738 0.8738 0.9120 0.9120 1.2859 1.2859 1.3897 1.3897 1.5200 1.5200 1.5929 1.5929 1.6302 1.6302 1.7543 1.7543 1.7723 1.7723 1.8302 1.8302 1.9099 1.9099 2.0019 2.0019 2.0272 2.0272 2.0636 2.0636 2.0961 2.0961 2.1372 2.1372 2.2247 2.2247 2.2747 2.2747 2.3102 2.3102 2.4390 2.4390 2.4611 2.4611 2.6182 2.6182 2.7090 2.7090 2.9423 2.9423 3.1360 3.1360 3.3887 3.3887 3.4943 3.4943 3.5686 3.5686 3.8600 3.8600 4.0149 4.0149 4.0803 4.0803 4.5129 4.5129 4.8189 4.8189 4.9118 4.9118 4.9406 4.9406 4.9594 4.9594 5.0346 5.0346 5.0736 5.0736 5.1119 5.1119 5.1454 5.1454 5.4656 5.4656 5.5176 5.5176 5.6314 5.6314 5.7550 5.7550 5.7938 5.7938 5.8880 5.8880 6.1128 6.1128 6.1267 6.1267 8.3572 8.3572 8.5577 8.5577 8.7448 8.7448 8.8222 8.8222 9.0816 9.0816 9.2461 9.2461 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 0.9955 0.9955 0.9264 0.9264 0.4299 0.4299 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.1081 ev ! total energy = -928.96864540 Ry Harris-Foulkes estimate = -928.96864541 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -231.43333297 Ry hartree contribution = 196.90835108 Ry xc contribution = -328.63704589 Ry ewald contribution = -565.80495021 Ry smearing contrib. (-TS) = -0.00166741 Ry convergence has been achieved in 21 iterations Writing output data file Rb4Fe2S5.save init_run : 19.17s CPU 14.26s WALL ( 1 calls) electrons : 850.10s CPU 632.35s WALL ( 1 calls) Called by init_run: wfcinit : 15.69s CPU 11.81s WALL ( 1 calls) potinit : 0.45s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 617.88s CPU 506.94s WALL ( 22 calls) sum_band : 203.98s CPU 107.94s WALL ( 22 calls) v_of_rho : 0.68s CPU 0.35s WALL ( 22 calls) v_h : 0.07s CPU 0.03s WALL ( 22 calls) v_xc : 0.61s CPU 0.32s WALL ( 22 calls) newd : 26.92s CPU 16.53s WALL ( 22 calls) mix_rho : 0.74s CPU 0.38s WALL ( 22 calls) Called by c_bands: init_us_2 : 5.77s CPU 3.01s WALL ( 630 calls) cegterg : 532.56s CPU 463.05s WALL ( 308 calls) Called by sum_band: sum_band:bec : 28.49s CPU 14.45s WALL ( 308 calls) addusdens : 18.64s CPU 12.33s WALL ( 22 calls) Called by *egterg: h_psi : 331.10s CPU 264.56s WALL ( 1141 calls) s_psi : 61.02s CPU 60.88s WALL ( 1141 calls) g_psi : 0.73s CPU 0.86s WALL ( 819 calls) cdiaghg : 64.88s CPU 65.79s WALL ( 1113 calls) cegterg:over : 24.36s CPU 24.32s WALL ( 819 calls) cegterg:upda : 24.69s CPU 24.79s WALL ( 819 calls) cegterg:last : 9.60s CPU 9.60s WALL ( 308 calls) cdiaghg:chol : 4.09s CPU 4.33s WALL ( 1113 calls) cdiaghg:inve : 3.28s CPU 3.29s WALL ( 1113 calls) cdiaghg:para : 6.00s CPU 6.06s WALL ( 2226 calls) Called by h_psi: h_psi:vloc : 223.04s CPU 157.25s WALL ( 1141 calls) h_psi:vnl : 105.13s CPU 105.15s WALL ( 1141 calls) add_vuspsi : 53.10s CPU 53.12s WALL ( 1141 calls) General routines calbec : 114.76s CPU 83.97s WALL ( 1449 calls) fft : 3.16s CPU 1.61s WALL ( 676 calls) ffts : 0.27s CPU 0.14s WALL ( 176 calls) fftw : 283.72s CPU 184.26s WALL ( 670440 calls) interpolate : 0.67s CPU 0.34s WALL ( 176 calls) Parallel routines fft_scatter : 104.88s CPU 76.73s WALL ( 671292 calls) PWSCF : 14m40.62s CPU 11m 9.60s WALL This run was terminated on: 19:52:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=