Program PWSCF v.5.4.0 starts on 20Mar2017 at 16:53:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 34 9 3182 2350 345 Max 43 35 10 3191 2381 356 Sum 3039 2491 687 229291 170261 25205 bravais-lattice index = 14 lattice parameter (alat) = 8.1447 a.u. unit-cell volume = 3563.2565 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 8.144719 celldm(2)= 2.354988 celldm(3)= 2.800464 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.354988 0.000000 ) a(3) = ( 0.000000 0.000000 2.800464 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.424631 -0.000000 ) b(3) = ( 0.000000 0.000000 0.357084 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 As 5.00 74.92160 As( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1774942 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4002320 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1190279), wk = 0.0370370 k( 3) = ( 0.0000000 0.1415435 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1415435 0.1190279), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1190279), wk = 0.0370370 k( 7) = ( 0.1666667 0.1415435 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1415435 0.1190279), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1190279), wk = 0.0370370 k( 11) = ( 0.3333333 0.1415435 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1415435 0.1190279), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1190279), wk = 0.0370370 k( 15) = ( -0.5000000 0.1415435 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1415435 0.1190279), wk = 0.0740741 k( 17) = ( -0.1666667 0.0000000 0.1190279), wk = 0.0370370 k( 18) = ( -0.1666667 -0.1415435 0.1190279), wk = 0.0740741 k( 19) = ( -0.3333333 0.0000000 0.1190279), wk = 0.0370370 k( 20) = ( -0.3333333 -0.1415435 0.1190279), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( -0.1666667 -0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0370370 k( 20) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 229291 G-vectors FFT dimensions: ( 45, 96, 120) Smooth grid: 170261 G-vectors FFT dimensions: ( 40, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 598, 124) NL pseudopotentials 1.02 Mb ( 299, 224) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3184) G-vector shells 0.01 Mb ( 1613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.53 Mb ( 598, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.85 Mb ( 224, 2, 124) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 103.99880, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.7 secs total energy = -440.04529839 Ry Harris-Foulkes estimate = -440.36024856 Ry estimated scf accuracy < 0.47118255 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 3.0 total cpu time spent up to now is 61.5 secs total energy = -440.08515233 Ry Harris-Foulkes estimate = -440.37060404 Ry estimated scf accuracy < 0.59312214 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.0 secs total energy = -440.22034264 Ry Harris-Foulkes estimate = -440.23370417 Ry estimated scf accuracy < 0.03003468 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 3.0 total cpu time spent up to now is 101.6 secs total energy = -440.22619700 Ry Harris-Foulkes estimate = -440.22854298 Ry estimated scf accuracy < 0.00471859 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-06, avg # of iterations = 3.9 total cpu time spent up to now is 122.3 secs total energy = -440.22734589 Ry Harris-Foulkes estimate = -440.22760744 Ry estimated scf accuracy < 0.00059098 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 3.1 total cpu time spent up to now is 142.3 secs total energy = -440.22748138 Ry Harris-Foulkes estimate = -440.22749063 Ry estimated scf accuracy < 0.00002420 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 161.3 secs total energy = -440.22748756 Ry Harris-Foulkes estimate = -440.22748777 Ry estimated scf accuracy < 0.00000097 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 179.4 secs total energy = -440.22748790 Ry Harris-Foulkes estimate = -440.22748787 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 197.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21323 PWs) bands (ev): -13.5189 -13.5189 -13.4026 -13.4026 -13.3533 -13.3533 -13.2945 -13.2945 -12.4001 -12.4001 -12.2647 -12.2647 -12.2585 -12.2585 -12.1663 -12.1663 -11.9546 -11.9546 -11.9064 -11.9064 -11.8993 -11.8993 -11.7712 -11.7712 -7.6205 -7.6205 -7.5007 -7.5007 -7.4921 -7.4921 -7.4309 -7.4309 -2.4413 -2.4413 -2.3479 -2.3479 -2.3125 -2.3125 -2.2271 -2.2271 -2.2033 -2.2033 -2.0690 -2.0690 -1.8420 -1.8420 -1.7671 -1.7671 -0.9407 -0.9407 -0.7399 -0.7399 -0.6348 -0.6348 -0.5777 -0.5777 -0.3657 -0.3657 -0.3409 -0.3409 -0.2214 -0.2214 0.0000 0.0000 0.0443 0.0443 0.2753 0.2753 0.3466 0.3466 0.3969 0.3969 0.5202 0.5202 0.5611 0.5611 0.6390 0.6390 0.6833 0.6833 0.8113 0.8113 0.8754 0.8754 0.9105 0.9105 0.9535 0.9535 1.0074 1.0074 1.0743 1.0743 1.1821 1.1821 1.1871 1.1871 1.3157 1.3157 1.3220 1.3220 1.4273 1.4273 1.5584 1.5584 4.4848 4.4848 4.5634 4.5634 4.6198 4.6198 4.9484 4.9484 5.2604 5.2604 5.4721 5.4721 5.5158 5.5158 5.5773 5.5773 5.7095 5.7096 5.7411 5.7411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1190 ( 21264 PWs) bands (ev): -13.4929 -13.4929 -13.4352 -13.4352 -13.3394 -13.3393 -13.3101 -13.3100 -12.3568 -12.3566 -12.2868 -12.2866 -12.2377 -12.2375 -12.1897 -12.1895 -11.9627 -11.9626 -11.9522 -11.9522 -11.8393 -11.8392 -11.7897 -11.7896 -7.5751 -7.5750 -7.5052 -7.5051 -7.4921 -7.4920 -7.4715 -7.4713 -2.4726 -2.4533 -2.4223 -2.4016 -2.2542 -2.2407 -2.1959 -2.1934 -2.1758 -2.1534 -2.0576 -2.0181 -1.8647 -1.8614 -1.8556 -1.8441 -0.8646 -0.8564 -0.7630 -0.7248 -0.6527 -0.6008 -0.5299 -0.5244 -0.5061 -0.4993 -0.3679 -0.3381 -0.2296 -0.2008 -0.1684 -0.1531 0.2344 0.2645 0.3175 0.3281 0.3480 0.3593 0.4109 0.4276 0.4290 0.5151 0.5329 0.5331 0.6199 0.6491 0.7197 0.7236 0.7698 0.8018 0.8147 0.8372 0.8861 0.9172 0.9315 0.9811 1.0066 1.0322 1.0809 1.0811 1.1745 1.1979 1.2233 1.2603 1.2731 1.3037 1.3093 1.3733 1.4406 1.4409 1.5038 1.5196 4.4906 4.4930 4.5477 4.5601 4.6805 4.7154 4.9882 5.0238 5.0871 5.0993 5.3008 5.3037 5.5886 5.5921 5.6154 5.6226 5.6886 5.7138 5.7264 5.7567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1415-0.0000 ( 21249 PWs) bands (ev): -13.4828 -13.4827 -13.4013 -13.4013 -13.3760 -13.3759 -13.3212 -13.3211 -12.3700 -12.3698 -12.3032 -12.3030 -12.2323 -12.2320 -12.1862 -12.1860 -11.9353 -11.9350 -11.9071 -11.9069 -11.8705 -11.8705 -11.8031 -11.8029 -7.6028 -7.6028 -7.5539 -7.5538 -7.4574 -7.4573 -7.4378 -7.4377 -2.5075 -2.5017 -2.4946 -2.4933 -2.2619 -2.2541 -2.2286 -2.2248 -2.0485 -2.0423 -1.9423 -1.9388 -1.8985 -1.8928 -1.7872 -1.7850 -0.9272 -0.9188 -0.8590 -0.8566 -0.6334 -0.5787 -0.5052 -0.4998 -0.3940 -0.3434 -0.3200 -0.2851 -0.2196 -0.2002 -0.1170 -0.1141 0.1105 0.1315 0.2442 0.2473 0.3861 0.4354 0.4613 0.5117 0.5126 0.5342 0.5846 0.5919 0.6563 0.6594 0.7117 0.7260 0.7617 0.7803 0.8014 0.8214 0.9064 0.9253 0.9502 0.9622 0.9760 1.0093 1.0345 1.0908 1.1137 1.1444 1.1537 1.2175 1.2227 1.2768 1.2983 1.3024 1.3782 1.3932 1.4457 1.4494 4.6114 4.6230 4.6374 4.6435 4.8242 4.8412 5.0117 5.0282 5.1865 5.1931 5.3524 5.3724 5.5109 5.5201 5.5363 5.5519 5.6460 5.6706 5.7523 5.7794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1415 0.1190 ( 21264 PWs) bands (ev): -13.4587 -13.4587 -13.4059 -13.4059 -13.3824 -13.3823 -13.3428 -13.3427 -12.3298 -12.3295 -12.2745 -12.2744 -12.2573 -12.2571 -12.2127 -12.2124 -11.9384 -11.9382 -11.9274 -11.9274 -11.8451 -11.8450 -11.8152 -11.8151 -7.5633 -7.5631 -7.5318 -7.5315 -7.4823 -7.4815 -7.4745 -7.4739 -2.5151 -2.5077 -2.4977 -2.4894 -2.2494 -2.2393 -2.2239 -2.2231 -2.0117 -2.0018 -1.9627 -1.9562 -1.8899 -1.8805 -1.8519 -1.8391 -0.8612 -0.8464 -0.8140 -0.7861 -0.7153 -0.6668 -0.6268 -0.6055 -0.3483 -0.3292 -0.3036 -0.2911 -0.2042 -0.1612 -0.1078 -0.0827 0.1076 0.1614 0.2072 0.2593 0.4626 0.4671 0.4804 0.4840 0.5311 0.5543 0.5965 0.6126 0.6521 0.6610 0.7010 0.7268 0.7520 0.7914 0.8257 0.8438 0.8697 0.8796 0.9133 0.9374 0.9727 1.0109 1.0399 1.0645 1.0897 1.1276 1.1546 1.1770 1.2319 1.2512 1.2895 1.3239 1.3841 1.4048 1.4534 1.4669 4.6801 4.6854 4.7158 4.7373 4.7989 4.8031 4.9649 4.9985 5.1157 5.1294 5.2750 5.2830 5.5227 5.5372 5.5742 5.5897 5.6114 5.6282 5.6568 5.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 21260 PWs) bands (ev): -13.4777 -13.4777 -13.3718 -13.3718 -13.3280 -13.3280 -13.2800 -13.2800 -12.3689 -12.3689 -12.2471 -12.2470 -12.2409 -12.2407 -12.1649 -12.1649 -11.9302 -11.9300 -11.8905 -11.8904 -11.8845 -11.8845 -11.7695 -11.7695 -7.6494 -7.6490 -7.5568 -7.5566 -7.5143 -7.5137 -7.4479 -7.4474 -2.4808 -2.4771 -2.3494 -2.3426 -2.3259 -2.3103 -2.3004 -2.2989 -2.2320 -2.2090 -2.0723 -2.0559 -1.9003 -1.8737 -1.7996 -1.7850 -1.3627 -1.3609 -1.1225 -1.1027 -1.0697 -1.0649 -0.9827 -0.9481 -0.4472 -0.4312 -0.3882 -0.3604 -0.3541 -0.2609 -0.0073 0.0088 0.0634 0.0643 0.1844 0.1857 0.2102 0.2682 0.3029 0.3493 0.3885 0.4308 0.4980 0.5169 0.6126 0.7224 0.7689 0.7911 0.8511 0.8535 0.8700 0.8843 0.9587 1.0132 1.0222 1.0293 1.0532 1.0653 1.1231 1.1248 1.1652 1.1890 1.2046 1.2573 1.2880 1.3149 1.3591 1.3809 1.4591 1.4612 1.5110 1.5143 4.5862 4.6200 4.6953 4.6967 4.8208 4.8606 5.0536 5.0537 5.4000 5.4164 5.4241 5.4271 5.5817 5.5884 5.6543 5.6660 5.7166 5.7208 5.7768 5.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1190 ( 21259 PWs) bands (ev): -13.4538 -13.4538 -13.4012 -13.4012 -13.3165 -13.3164 -13.2926 -13.2925 -12.3304 -12.3302 -12.2673 -12.2671 -12.2246 -12.2245 -12.1847 -12.1846 -11.9374 -11.9373 -11.9296 -11.9296 -11.8311 -11.8310 -11.7863 -11.7862 -7.6148 -7.6145 -7.5667 -7.5666 -7.5092 -7.5087 -7.4769 -7.4767 -2.4931 -2.4765 -2.4421 -2.4213 -2.2856 -2.2738 -2.2453 -2.2292 -2.1779 -2.1636 -2.0628 -2.0367 -1.9144 -1.9047 -1.8930 -1.8768 -1.2826 -1.2741 -1.1664 -1.1482 -1.0334 -1.0319 -0.9859 -0.9743 -0.4819 -0.4654 -0.4066 -0.3952 -0.2732 -0.2504 -0.1499 -0.1223 0.1705 0.1912 0.2026 0.2371 0.2694 0.2738 0.3046 0.3642 0.3835 0.4327 0.5258 0.5637 0.6366 0.6636 0.7326 0.7362 0.8155 0.8600 0.8877 0.9005 0.9158 0.9390 0.9715 1.0149 1.0620 1.0821 1.0954 1.1540 1.1699 1.2189 1.2507 1.2671 1.3185 1.3258 1.3617 1.3960 1.4364 1.4438 1.4908 1.4998 4.6614 4.6787 4.7218 4.7288 4.8289 4.8467 5.0736 5.0952 5.2311 5.2407 5.3329 5.3518 5.6272 5.6366 5.6679 5.6885 5.7369 5.7519 5.7887 5.8090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1415-0.0000 ( 21249 PWs) bands (ev): -13.4449 -13.4449 -13.3715 -13.3715 -13.3486 -13.3485 -13.3018 -13.3017 -12.3418 -12.3416 -12.2817 -12.2816 -12.2191 -12.2187 -12.1809 -12.1807 -11.9148 -11.9146 -11.8915 -11.8914 -11.8584 -11.8583 -11.7981 -11.7980 -7.6266 -7.6265 -7.5785 -7.5781 -7.5022 -7.5018 -7.4667 -7.4664 -2.5059 -2.5048 -2.4663 -2.4619 -2.3154 -2.3112 -2.2529 -2.2510 -2.1015 -2.0893 -2.0223 -1.9919 -1.9292 -1.8983 -1.8202 -1.8134 -1.3467 -1.3419 -1.2472 -1.2437 -1.0662 -1.0603 -0.9801 -0.9628 -0.4237 -0.3449 -0.3250 -0.2795 -0.2294 -0.1632 -0.1032 -0.0860 0.0395 0.0683 0.1546 0.1721 0.3219 0.3551 0.3740 0.4254 0.4352 0.4989 0.5410 0.5836 0.6069 0.6828 0.7178 0.7546 0.7599 0.8080 0.8763 0.8967 0.9173 0.9559 0.9915 1.0158 1.0413 1.0632 1.0859 1.1238 1.1624 1.1766 1.1909 1.2487 1.2734 1.3201 1.3380 1.3548 1.3686 1.3949 1.4392 1.4451 4.6969 4.7119 4.7481 4.7590 4.9703 4.9926 5.0715 5.0955 5.3268 5.3444 5.3689 5.4118 5.4818 5.5096 5.5832 5.6015 5.7230 5.7402 5.8103 5.8193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1415 0.1190 ( 21244 PWs) bands (ev): -13.4230 -13.4230 -13.3754 -13.3754 -13.3548 -13.3548 -13.3204 -13.3203 -12.3064 -12.3061 -12.2574 -12.2572 -12.2419 -12.2417 -12.2040 -12.2037 -11.9172 -11.9170 -11.9079 -11.9078 -11.8364 -11.8363 -11.8093 -11.8092 -7.5945 -7.5944 -7.5617 -7.5615 -7.5211 -7.5208 -7.4958 -7.4957 -2.5118 -2.5045 -2.4884 -2.4802 -2.2840 -2.2763 -2.2558 -2.2485 -2.0638 -2.0506 -2.0108 -2.0059 -1.9347 -1.9238 -1.8882 -1.8767 -1.2772 -1.2689 -1.2062 -1.1915 -1.1149 -1.1055 -1.0396 -1.0347 -0.3652 -0.3362 -0.3004 -0.2906 -0.2026 -0.1655 -0.1248 -0.1014 0.0541 0.1003 0.1424 0.1591 0.3193 0.3465 0.3742 0.4040 0.4840 0.4963 0.5784 0.6132 0.6357 0.6761 0.6970 0.7450 0.7729 0.8064 0.8391 0.8801 0.9034 0.9157 0.9723 0.9921 1.0399 1.0751 1.1142 1.1344 1.1499 1.1788 1.2164 1.2307 1.2437 1.2797 1.3033 1.3148 1.4050 1.4283 1.4579 1.4712 4.7886 4.8023 4.8123 4.8301 4.9118 4.9358 5.0475 5.0749 5.2506 5.2663 5.3367 5.3560 5.5190 5.5269 5.5734 5.5772 5.7190 5.7341 5.7671 5.7889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21282 PWs) bands (ev): -13.3816 -13.3816 -13.3075 -13.3075 -13.2782 -13.2782 -13.2606 -13.2606 -12.2938 -12.2937 -12.2105 -12.2103 -12.2063 -12.2058 -12.1740 -12.1739 -11.8719 -11.8714 -11.8582 -11.8579 -11.8539 -11.8537 -11.7759 -11.7759 -7.7133 -7.7130 -7.6741 -7.6739 -7.5446 -7.5438 -7.5075 -7.5068 -2.5748 -2.5726 -2.5250 -2.5206 -2.3675 -2.3566 -2.3195 -2.3182 -2.2534 -2.2427 -2.1462 -2.1321 -1.9313 -1.9149 -1.8702 -1.8676 -1.8441 -1.8406 -1.6785 -1.6750 -1.5291 -1.5147 -1.4612 -1.4417 -0.5583 -0.5432 -0.5326 -0.4818 -0.3178 -0.3168 -0.1189 -0.0887 -0.0522 -0.0459 -0.0068 0.0030 0.2001 0.2083 0.2241 0.2754 0.3361 0.3614 0.3951 0.3996 0.4552 0.5575 0.6865 0.7110 0.7796 0.8082 0.8479 0.8532 0.9126 0.9213 0.9624 1.0249 1.0365 1.0637 1.0890 1.1133 1.1757 1.2069 1.2132 1.2349 1.2621 1.3052 1.4547 1.4659 1.4698 1.4880 1.5466 1.5586 4.8101 4.8347 4.9907 5.0090 5.1445 5.1472 5.1944 5.2320 5.3076 5.3256 5.5115 5.5453 5.5911 5.6170 5.6187 5.6698 5.8178 5.8336 5.8768 5.8782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1190 ( 21258 PWs) bands (ev): -13.3642 -13.3642 -13.3272 -13.3272 -13.2741 -13.2740 -13.2654 -13.2653 -12.2686 -12.2685 -12.2255 -12.2253 -12.2006 -12.2004 -12.1831 -12.1830 -11.8787 -11.8784 -11.8773 -11.8771 -11.8199 -11.8198 -11.7882 -11.7881 -7.6953 -7.6950 -7.6753 -7.6752 -7.5438 -7.5433 -7.5247 -7.5245 -2.5756 -2.5685 -2.5472 -2.5378 -2.3703 -2.3672 -2.3470 -2.3322 -2.1755 -2.1647 -2.1045 -2.0934 -1.9928 -1.9826 -1.9714 -1.9631 -1.7580 -1.7435 -1.6867 -1.6778 -1.5101 -1.5025 -1.4788 -1.4716 -0.5278 -0.5111 -0.5015 -0.4736 -0.2919 -0.2468 -0.1473 -0.1182 -0.0533 -0.0226 0.0437 0.0614 0.1713 0.1911 0.2147 0.2431 0.2989 0.3774 0.4245 0.4549 0.5080 0.5395 0.5671 0.6095 0.6665 0.7219 0.7701 0.8022 0.8474 0.8840 0.9605 1.0138 1.0388 1.0800 1.1385 1.1492 1.2032 1.2183 1.2430 1.2734 1.2994 1.3379 1.4261 1.4547 1.5232 1.5454 1.5771 1.5846 4.9327 4.9685 4.9942 5.0300 5.0515 5.1088 5.1587 5.1637 5.3210 5.3536 5.4301 5.4386 5.6294 5.6542 5.6894 5.7217 5.7809 5.8012 5.8396 5.8476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1415-0.0000 ( 21289 PWs) bands (ev): -13.3593 -13.3593 -13.3104 -13.3103 -13.2931 -13.2930 -13.2685 -13.2685 -12.2755 -12.2754 -12.2350 -12.2348 -12.1957 -12.1954 -12.1788 -12.1786 -11.8689 -11.8687 -11.8588 -11.8586 -11.8339 -11.8338 -11.7943 -11.7942 -7.6804 -7.6803 -7.6503 -7.6499 -7.5705 -7.5700 -7.5411 -7.5407 -2.5321 -2.5289 -2.4558 -2.4532 -2.4412 -2.4351 -2.3481 -2.3438 -2.1741 -2.1626 -2.1367 -2.1210 -1.9583 -1.9439 -1.9090 -1.9001 -1.8236 -1.8218 -1.7257 -1.7127 -1.6173 -1.6017 -1.5257 -1.5170 -0.4768 -0.4692 -0.3262 -0.3022 -0.2621 -0.2144 -0.1747 -0.1542 -0.0698 -0.0557 0.0409 0.0532 0.0741 0.1230 0.2316 0.2761 0.3258 0.3649 0.3839 0.4364 0.4931 0.5412 0.5690 0.6601 0.6986 0.7003 0.7977 0.8302 0.8836 0.9286 0.9935 1.0229 1.0593 1.0954 1.1144 1.1314 1.1507 1.1800 1.2151 1.2556 1.3000 1.3486 1.4377 1.4547 1.5290 1.5540 1.6028 1.6196 4.8353 4.8482 4.8856 4.8987 5.0442 5.0518 5.1049 5.1205 5.4109 5.4230 5.4883 5.4947 5.5365 5.5481 5.6456 5.6901 5.8599 5.8616 5.9047 5.9109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1415 0.1190 ( 21301 PWs) bands (ev): -13.3439 -13.3439 -13.3117 -13.3117 -13.2993 -13.2993 -13.2793 -13.2793 -12.2533 -12.2532 -12.2219 -12.2218 -12.2117 -12.2115 -12.1920 -12.1919 -11.8698 -11.8697 -11.8634 -11.8633 -11.8229 -11.8228 -11.8034 -11.8033 -7.6612 -7.6611 -7.6431 -7.6429 -7.5777 -7.5773 -7.5598 -7.5597 -2.5366 -2.5314 -2.5101 -2.5016 -2.3972 -2.3911 -2.3639 -2.3556 -2.1385 -2.1247 -2.1034 -2.0942 -2.0121 -1.9990 -1.9806 -1.9712 -1.7458 -1.7390 -1.6822 -1.6777 -1.6111 -1.6052 -1.5524 -1.5489 -0.4187 -0.3974 -0.3340 -0.3261 -0.2094 -0.1810 -0.1717 -0.1435 -0.0699 -0.0572 -0.0124 0.0040 0.0778 0.1103 0.1486 0.1752 0.3392 0.3822 0.4030 0.4399 0.4792 0.5120 0.5796 0.5932 0.7052 0.7446 0.7743 0.8722 0.8808 0.9174 0.9694 0.9853 1.0655 1.0930 1.0993 1.1264 1.1447 1.1761 1.2082 1.2408 1.3836 1.4012 1.4605 1.4828 1.5411 1.5640 1.5946 1.6033 4.8820 4.9071 4.9294 4.9393 4.9946 5.0092 5.0745 5.0950 5.4120 5.4244 5.4869 5.4968 5.5392 5.5655 5.6234 5.6400 5.8677 5.8773 5.9021 5.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 21302 PWs) bands (ev): -13.2973 -13.2973 -13.2973 -13.2973 -13.2577 -13.2577 -13.2576 -13.2576 -12.2180 -12.2180 -12.2177 -12.2177 -12.1895 -12.1895 -12.1893 -12.1893 -11.8416 -11.8416 -11.8411 -11.8411 -11.8093 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1190 ( 21268 PWs) bands (ev): -13.2926 -13.2926 -13.2926 -13.2926 -13.2628 -13.2628 -13.2627 -13.2627 -12.2109 -12.2109 -12.2108 -12.2108 -12.1954 -12.1954 -12.1952 -12.1952 -11.8359 -11.8359 -11.8356 -11.8356 -11.8158 -11.8158 -11.8155 -11.8155 -7.7330 -7.7330 -7.7329 -7.7329 -7.5607 -7.5607 -7.5603 -7.5603 -2.6306 -2.6306 -2.6270 -2.6270 -2.4163 -2.4163 -2.4065 -2.4065 -2.1695 -2.1695 -2.1503 -2.1503 -2.0352 -2.0352 -2.0166 -2.0166 -1.8835 -1.8835 -1.8699 -1.8699 -1.6606 -1.6606 -1.6540 -1.6540 -0.5768 -0.5768 -0.5299 -0.5299 -0.2304 -0.2304 -0.1868 -0.1868 -0.0774 -0.0774 -0.0378 -0.0378 0.2439 0.2439 0.2571 0.2572 0.3427 0.3427 0.3845 0.3845 0.4256 0.4256 0.4880 0.4880 0.6347 0.6347 0.6789 0.6789 0.8638 0.8638 0.9509 0.9509 0.9933 0.9933 1.0759 1.0759 1.1758 1.1758 1.1933 1.1933 1.4301 1.4301 1.4565 1.4565 1.5141 1.5141 1.5427 1.5427 5.0176 5.0177 5.0412 5.0412 5.1380 5.1380 5.1587 5.1587 5.4620 5.4620 5.4953 5.4953 5.6279 5.6279 5.7021 5.7021 5.7598 5.7599 5.7754 5.7754 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 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-0.3939 -0.3939 -0.2056 -0.2056 -0.1627 -0.1627 -0.0974 -0.0974 -0.0468 -0.0468 0.0142 0.0142 0.0684 0.0684 0.3045 0.3045 0.3478 0.3478 0.4035 0.4035 0.5032 0.5032 0.7221 0.7221 0.8015 0.8015 0.8980 0.8980 0.9542 0.9542 1.0343 1.0343 1.0666 1.0666 1.1388 1.1388 1.1741 1.1741 1.5156 1.5156 1.5360 1.5360 1.5770 1.5770 1.6004 1.6004 4.8893 4.8893 4.9127 4.9127 4.9805 4.9805 5.0019 5.0019 5.5282 5.5282 5.5531 5.5531 5.6235 5.6235 5.6677 5.6677 5.8775 5.8775 5.8864 5.8864 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 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0.3642 0.3835 0.4327 0.5258 0.5637 0.6366 0.6636 0.7326 0.7362 0.8155 0.8600 0.8877 0.9005 0.9158 0.9390 0.9715 1.0149 1.0620 1.0821 1.0954 1.1540 1.1699 1.2189 1.2507 1.2671 1.3185 1.3258 1.3617 1.3960 1.4364 1.4438 1.4908 1.4998 4.6614 4.6787 4.7218 4.7287 4.8289 4.8467 5.0736 5.0952 5.2311 5.2407 5.3329 5.3518 5.6272 5.6366 5.6679 5.6885 5.7369 5.7519 5.7885 5.8090 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 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0.9723 0.9921 1.0399 1.0751 1.1142 1.1344 1.1499 1.1788 1.2164 1.2307 1.2437 1.2797 1.3033 1.3148 1.4050 1.4283 1.4579 1.4713 4.7886 4.8023 4.8123 4.8301 4.9118 4.9358 5.0475 5.0749 5.2506 5.2663 5.3367 5.3560 5.5190 5.5269 5.5734 5.5772 5.7189 5.7341 5.7671 5.7888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1190 ( 21258 PWs) bands (ev): -13.3642 -13.3642 -13.3272 -13.3272 -13.2741 -13.2740 -13.2654 -13.2653 -12.2686 -12.2685 -12.2255 -12.2253 -12.2006 -12.2004 -12.1831 -12.1830 -11.8787 -11.8784 -11.8773 -11.8771 -11.8199 -11.8198 -11.7882 -11.7881 -7.6953 -7.6950 -7.6753 -7.6752 -7.5438 -7.5433 -7.5247 -7.5245 -2.5757 -2.5685 -2.5472 -2.5378 -2.3703 -2.3672 -2.3470 -2.3322 -2.1755 -2.1647 -2.1045 -2.0934 -1.9928 -1.9826 -1.9714 -1.9631 -1.7580 -1.7435 -1.6867 -1.6778 -1.5101 -1.5025 -1.4788 -1.4716 -0.5278 -0.5111 -0.5015 -0.4736 -0.2919 -0.2468 -0.1473 -0.1182 -0.0533 -0.0226 0.0437 0.0614 0.1713 0.1911 0.2147 0.2431 0.2989 0.3774 0.4245 0.4549 0.5080 0.5395 0.5671 0.6095 0.6665 0.7219 0.7701 0.8022 0.8474 0.8840 0.9605 1.0138 1.0388 1.0800 1.1385 1.1492 1.2032 1.2183 1.2430 1.2734 1.2994 1.3380 1.4261 1.4547 1.5232 1.5454 1.5771 1.5846 4.9327 4.9685 4.9942 5.0300 5.0515 5.1088 5.1587 5.1637 5.3210 5.3536 5.4301 5.4386 5.6294 5.6542 5.6893 5.7217 5.7807 5.8011 5.8394 5.8476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.1415 0.1190 ( 21301 PWs) bands (ev): -13.3439 -13.3439 -13.3117 -13.3117 -13.2993 -13.2993 -13.2793 -13.2793 -12.2533 -12.2532 -12.2219 -12.2218 -12.2117 -12.2115 -12.1920 -12.1919 -11.8698 -11.8697 -11.8634 -11.8633 -11.8229 -11.8228 -11.8034 -11.8033 -7.6612 -7.6611 -7.6431 -7.6429 -7.5777 -7.5773 -7.5598 -7.5597 -2.5366 -2.5314 -2.5101 -2.5016 -2.3972 -2.3911 -2.3639 -2.3556 -2.1385 -2.1247 -2.1034 -2.0942 -2.0121 -1.9990 -1.9806 -1.9712 -1.7458 -1.7390 -1.6822 -1.6777 -1.6111 -1.6052 -1.5524 -1.5489 -0.4187 -0.3974 -0.3340 -0.3261 -0.2094 -0.1810 -0.1717 -0.1435 -0.0699 -0.0572 -0.0124 0.0040 0.0778 0.1103 0.1486 0.1752 0.3392 0.3822 0.4030 0.4399 0.4792 0.5120 0.5795 0.5932 0.7052 0.7446 0.7743 0.8722 0.8808 0.9174 0.9694 0.9853 1.0655 1.0930 1.0993 1.1264 1.1447 1.1761 1.2082 1.2408 1.3836 1.4012 1.4605 1.4828 1.5411 1.5640 1.5946 1.6033 4.8820 4.9070 4.9294 4.9393 4.9946 5.0092 5.0745 5.0950 5.4120 5.4244 5.4869 5.4968 5.5392 5.5655 5.6234 5.6400 5.8677 5.8773 5.9021 5.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.5082 ev ! total energy = -440.22748792 Ry Harris-Foulkes estimate = -440.22748792 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.59783624 Ry hartree contribution = 63.92112467 Ry xc contribution = -149.81967395 Ry ewald contribution = -304.73110239 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AsBr3.save init_run : 12.43s CPU 6.79s WALL ( 1 calls) electrons : 284.94s CPU 190.23s WALL ( 1 calls) Called by init_run: wfcinit : 11.26s CPU 6.09s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 230.57s CPU 162.07s WALL ( 10 calls) sum_band : 53.14s CPU 27.47s WALL ( 10 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 10 calls) v_h : 0.04s CPU 0.01s WALL ( 10 calls) v_xc : 0.22s CPU 0.12s WALL ( 10 calls) newd : 0.57s CPU 0.32s WALL ( 10 calls) mix_rho : 0.19s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.27s WALL ( 420 calls) cegterg : 226.46s CPU 159.89s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.20s CPU 0.60s WALL ( 200 calls) addusdens : 0.36s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 173.54s CPU 112.05s WALL ( 720 calls) s_psi : 6.28s CPU 4.52s WALL ( 720 calls) g_psi : 0.19s CPU 0.15s WALL ( 500 calls) cdiaghg : 31.40s CPU 28.99s WALL ( 680 calls) cegterg:over : 6.88s CPU 6.87s WALL ( 500 calls) cegterg:upda : 6.75s CPU 5.19s WALL ( 500 calls) cegterg:last : 2.16s CPU 2.11s WALL ( 200 calls) cdiaghg:chol : 1.02s CPU 1.02s WALL ( 680 calls) cdiaghg:inve : 0.72s CPU 0.73s WALL ( 680 calls) cdiaghg:para : 2.06s CPU 1.92s WALL ( 1360 calls) Called by h_psi: h_psi:vloc : 158.74s CPU 101.61s WALL ( 720 calls) h_psi:vnl : 14.30s CPU 10.12s WALL ( 720 calls) add_vuspsi : 6.31s CPU 4.42s WALL ( 720 calls) General routines calbec : 12.88s CPU 8.18s WALL ( 920 calls) fft : 0.81s CPU 0.43s WALL ( 304 calls) ffts : 0.14s CPU 0.07s WALL ( 80 calls) fftw : 197.03s CPU 120.65s WALL ( 317348 calls) interpolate : 0.31s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 133.50s CPU 86.72s WALL ( 317732 calls) PWSCF : 5m10.97s CPU 3m35.89s WALL This run was terminated on: 16:57:15 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=