Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:13:52 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 57 47 13 2783 2082 303 Max 58 48 14 2788 2105 308 Sum 4149 3425 949 200597 150699 21975 bravais-lattice index = 14 lattice parameter (alat) = 12.6747 a.u. unit-cell volume = 2036.1719 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 12.674713 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) Na 9.00 22.98980 Na( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 200597 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 150699 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 544, 164) NL pseudopotentials 1.16 Mb ( 272, 280) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2788) G-vector shells 0.01 Mb ( 696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.45 Mb ( 544, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.40 Mb ( 280, 2, 164) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.97472, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 23.1 secs total energy = -892.81631375 Ry Harris-Foulkes estimate = -898.21131217 Ry estimated scf accuracy < 6.93281331 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-03, avg # of iterations = 3.5 total cpu time spent up to now is 41.8 secs total energy = -894.18586780 Ry Harris-Foulkes estimate = -899.58376955 Ry estimated scf accuracy < 12.03495732 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-03, avg # of iterations = 3.4 total cpu time spent up to now is 56.4 secs total energy = -895.88391998 Ry Harris-Foulkes estimate = -895.98298602 Ry estimated scf accuracy < 0.29984685 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 4.0 total cpu time spent up to now is 77.2 secs total energy = -896.50801609 Ry Harris-Foulkes estimate = -896.55312569 Ry estimated scf accuracy < 0.20608286 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.9 secs total energy = -896.48902553 Ry Harris-Foulkes estimate = -896.51234327 Ry estimated scf accuracy < 0.09565252 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 101.1 secs total energy = -896.50054242 Ry Harris-Foulkes estimate = -896.50123984 Ry estimated scf accuracy < 0.01205676 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 112.4 secs total energy = -896.49859589 Ry Harris-Foulkes estimate = -896.50077052 Ry estimated scf accuracy < 0.00956624 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-06, avg # of iterations = 1.9 total cpu time spent up to now is 124.8 secs total energy = -896.49849896 Ry Harris-Foulkes estimate = -896.49909084 Ry estimated scf accuracy < 0.00323349 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 5.0 total cpu time spent up to now is 141.4 secs total energy = -896.49875787 Ry Harris-Foulkes estimate = -896.49896546 Ry estimated scf accuracy < 0.00069144 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 2.8 total cpu time spent up to now is 154.3 secs total energy = -896.49873778 Ry Harris-Foulkes estimate = -896.49881534 Ry estimated scf accuracy < 0.00014546 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.9 total cpu time spent up to now is 173.4 secs total energy = -896.49884916 Ry Harris-Foulkes estimate = -896.49885522 Ry estimated scf accuracy < 0.00008470 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 185.0 secs total energy = -896.49882575 Ry Harris-Foulkes estimate = -896.49884985 Ry estimated scf accuracy < 0.00006926 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 1.1 total cpu time spent up to now is 196.4 secs total energy = -896.49882851 Ry Harris-Foulkes estimate = -896.49883091 Ry estimated scf accuracy < 0.00001059 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 213.0 secs total energy = -896.49883323 Ry Harris-Foulkes estimate = -896.49883330 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 234.0 secs total energy = -896.49883328 Ry Harris-Foulkes estimate = -896.49883339 Ry estimated scf accuracy < 0.00000031 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 2.1 total cpu time spent up to now is 246.5 secs total energy = -896.49883329 Ry Harris-Foulkes estimate = -896.49883330 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 263.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18853 PWs) bands (ev): -46.1825 -46.1825 -46.1822 -46.1822 -46.1822 -46.1822 -46.1822 -46.1822 -19.8472 -19.8472 -19.6919 -19.6919 -19.6918 -19.6918 -19.6917 -19.6917 -18.2506 -18.2506 -18.2506 -18.2506 -18.2469 -18.2469 -18.2327 -18.2327 -18.0773 -18.0773 -18.0773 -18.0773 -18.0763 -18.0763 -18.0732 -18.0732 -18.0732 -18.0732 -18.0559 -18.0559 -18.0559 -18.0559 -18.0545 -18.0545 -15.4121 -15.4121 -15.3850 -15.3850 -15.3849 -15.3849 -15.3449 -15.3449 -15.3300 -15.3300 -15.3300 -15.3300 -15.2980 -15.2980 -15.2979 -15.2979 -8.9014 -8.9014 -8.9013 -8.9013 -8.9013 -8.9013 -8.4964 -8.4964 -3.8343 -3.8343 -3.6413 -3.6413 -3.6413 -3.6413 -3.5697 -3.5697 -3.1834 -3.1834 -3.1834 -3.1834 -3.1341 -3.1341 -2.9323 -2.9323 -2.9323 -2.9323 -2.8651 -2.8651 -2.7920 -2.7920 -2.7920 -2.7920 0.1943 0.1943 0.2012 0.2012 0.2013 0.2013 0.4402 0.4402 0.4414 0.4414 0.4414 0.4414 0.7582 0.7582 0.7582 0.7582 1.2007 1.2007 1.2750 1.2750 1.2839 1.2839 1.2839 1.2839 1.5229 1.5229 1.5301 1.5301 1.5302 1.5302 1.6463 1.6463 1.6463 1.6463 1.8587 1.8587 2.1183 2.1183 2.1198 2.1198 2.1199 2.1199 2.3344 2.3344 2.3478 2.3478 2.3478 2.3478 7.4994 7.4994 7.6187 7.6187 7.6187 7.6187 7.7840 7.7840 7.7840 7.7840 8.1970 8.1970 8.1970 8.1970 8.2028 8.2028 8.2709 8.2709 8.7174 8.7174 8.9114 8.9114 8.9114 8.9114 10.0270 10.0270 12.1718 12.1734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 18893 PWs) bands (ev): -46.1825 -46.1825 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.8322 -19.8321 -19.7346 -19.7345 -19.6902 -19.6902 -19.6784 -19.6784 -18.2520 -18.2495 -18.2493 -18.2454 -18.2424 -18.2410 -18.2324 -18.2313 -18.0798 -18.0791 -18.0788 -18.0784 -18.0727 -18.0710 -18.0665 -18.0659 -18.0656 -18.0647 -18.0564 -18.0562 -18.0548 -18.0541 -18.0531 -18.0501 -15.4243 -15.4079 -15.4075 -15.3964 -15.3841 -15.3669 -15.3604 -15.3581 -15.3432 -15.3334 -15.3290 -15.3198 -15.3123 -15.3027 -15.2926 -15.2792 -8.9896 -8.9884 -8.9377 -8.9366 -8.7453 -8.7441 -8.5094 -8.5088 -3.8561 -3.7333 -3.6926 -3.6437 -3.6284 -3.6043 -3.4752 -3.4392 -3.3521 -3.3160 -3.2900 -3.2610 -3.1105 -3.1029 -3.0473 -3.0268 -2.9531 -2.9345 -2.8575 -2.8565 -2.7805 -2.7067 -2.7000 -2.6644 0.2198 0.2223 0.2306 0.2370 0.2419 0.2459 0.3695 0.3703 0.4013 0.4035 0.5720 0.5730 0.6443 0.6465 0.7243 0.7267 1.1598 1.1711 1.2318 1.2357 1.3066 1.3087 1.3696 1.3712 1.5256 1.5261 1.5405 1.5417 1.5557 1.5624 1.6377 1.6386 1.6584 1.6610 1.8512 1.8543 2.0382 2.0404 2.0788 2.0820 2.1392 2.1397 2.1779 2.1833 2.4203 2.4247 2.4711 2.4713 7.3752 7.4020 7.4742 7.5218 7.5680 7.6379 7.6964 7.7125 7.8691 7.9934 8.0549 8.0925 8.2958 8.4120 8.4153 8.4555 8.4559 8.4812 8.6114 8.7407 8.7746 8.7902 8.8772 8.9366 10.1567 10.1601 11.5612 11.5630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 18882 PWs) bands (ev): -46.1824 -46.1824 -46.1824 -46.1824 -46.1822 -46.1822 -46.1822 -46.1822 -19.7900 -19.7900 -19.7899 -19.7899 -19.6840 -19.6840 -19.6839 -19.6839 -18.2498 -18.2498 -18.2454 -18.2454 -18.2344 -18.2344 -18.2333 -18.2333 -18.0799 -18.0799 -18.0796 -18.0796 -18.0642 -18.0642 -18.0635 -18.0635 -18.0578 -18.0578 -18.0571 -18.0571 -18.0511 -18.0511 -18.0492 -18.0492 -15.4271 -15.4271 -15.4076 -15.4076 -15.3771 -15.3771 -15.3590 -15.3590 -15.3514 -15.3514 -15.3278 -15.3278 -15.3006 -15.3006 -15.2844 -15.2844 -8.9911 -8.9911 -8.9894 -8.9894 -8.5903 -8.5903 -8.5889 -8.5889 -3.7653 -3.7653 -3.6743 -3.6743 -3.5095 -3.5095 -3.4970 -3.4970 -3.3313 -3.3313 -3.2767 -3.2767 -3.2072 -3.2072 -3.2006 -3.2006 -2.8840 -2.8840 -2.8777 -2.8777 -2.6890 -2.6890 -2.6187 -2.6187 0.2552 0.2552 0.2648 0.2648 0.3651 0.3651 0.3657 0.3657 0.4109 0.4109 0.4119 0.4119 0.6574 0.6574 0.6580 0.6580 1.1990 1.1990 1.2005 1.2005 1.3246 1.3246 1.3264 1.3264 1.5682 1.5682 1.5703 1.5703 1.6120 1.6120 1.6190 1.6190 1.7999 1.7999 1.8007 1.8007 1.9377 1.9377 1.9385 1.9385 2.1538 2.1538 2.1545 2.1545 2.5017 2.5017 2.5066 2.5066 7.3506 7.3506 7.4124 7.4124 7.5380 7.5380 7.5889 7.5889 8.1149 8.1149 8.1694 8.1694 8.4305 8.4305 8.4710 8.4710 8.6327 8.6327 8.6648 8.6648 8.7419 8.7419 8.8086 8.8086 10.6899 10.6899 10.6910 10.6910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 18905 PWs) bands (ev): -46.1824 -46.1824 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.8195 -19.8194 -19.7465 -19.7464 -19.7000 -19.7000 -19.6819 -19.6818 -18.2495 -18.2482 -18.2460 -18.2430 -18.2382 -18.2377 -18.2316 -18.2299 -18.0789 -18.0782 -18.0753 -18.0748 -18.0695 -18.0683 -18.0648 -18.0628 -18.0599 -18.0592 -18.0563 -18.0543 -18.0528 -18.0521 -18.0506 -18.0488 -15.4334 -15.4224 -15.4163 -15.4077 -15.3919 -15.3724 -15.3652 -15.3520 -15.3504 -15.3420 -15.3270 -15.3196 -15.3039 -15.3030 -15.2901 -15.2729 -8.9977 -8.9963 -8.9419 -8.9416 -8.6974 -8.6967 -8.5266 -8.5256 -3.8438 -3.7345 -3.6961 -3.6766 -3.6203 -3.5724 -3.4675 -3.4074 -3.3425 -3.3107 -3.3024 -3.2661 -3.1243 -3.0861 -3.0457 -3.0169 -3.0019 -2.9394 -2.9229 -2.8821 -2.7702 -2.7388 -2.6733 -2.6369 0.2171 0.2247 0.2352 0.2415 0.2973 0.2983 0.3950 0.3968 0.4381 0.4386 0.5618 0.5657 0.6348 0.6359 0.6745 0.6783 1.0857 1.0925 1.1970 1.2023 1.3414 1.3452 1.4187 1.4199 1.5135 1.5205 1.5615 1.5666 1.5716 1.5736 1.6459 1.6491 1.6784 1.6808 1.8432 1.8509 2.0328 2.0346 2.0474 2.0515 2.1155 2.1170 2.1317 2.1364 2.4218 2.4247 2.4967 2.5003 7.3508 7.4191 7.4592 7.4966 7.5796 7.6185 7.7286 7.7742 7.8390 7.9055 8.0402 8.0828 8.3137 8.3482 8.4245 8.4868 8.5615 8.6160 8.6629 8.7224 8.7438 8.8045 8.8739 8.9652 10.2923 10.2973 11.6121 11.6184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 18832 PWs) bands (ev): -46.1824 -46.1824 -46.1824 -46.1824 -46.1822 -46.1822 -46.1822 -46.1822 -19.7849 -19.7849 -19.7848 -19.7848 -19.6953 -19.6953 -19.6952 -19.6952 -18.2465 -18.2465 -18.2424 -18.2424 -18.2333 -18.2333 -18.2307 -18.2307 -18.0768 -18.0768 -18.0756 -18.0756 -18.0625 -18.0625 -18.0597 -18.0597 -18.0575 -18.0575 -18.0534 -18.0534 -18.0492 -18.0492 -18.0473 -18.0473 -15.4371 -15.4371 -15.4238 -15.4237 -15.3865 -15.3864 -15.3695 -15.3694 -15.3445 -15.3445 -15.3242 -15.3241 -15.2966 -15.2965 -15.2794 -15.2794 -8.9776 -8.9776 -8.9762 -8.9762 -8.5956 -8.5956 -8.5943 -8.5943 -3.7803 -3.7803 -3.7230 -3.7230 -3.5276 -3.5275 -3.4723 -3.4723 -3.3088 -3.3088 -3.2302 -3.2302 -3.1593 -3.1593 -3.0893 -3.0893 -2.9645 -2.9644 -2.9114 -2.9114 -2.7363 -2.7363 -2.6603 -2.6602 0.2471 0.2471 0.2544 0.2545 0.3967 0.3967 0.3984 0.3984 0.5000 0.5000 0.5017 0.5017 0.5942 0.5943 0.5974 0.5975 1.1242 1.1242 1.1272 1.1272 1.3632 1.3632 1.3664 1.3665 1.5830 1.5830 1.5883 1.5883 1.6331 1.6332 1.6373 1.6373 1.7917 1.7917 1.7985 1.7986 1.9311 1.9311 1.9411 1.9412 2.1319 2.1320 2.1348 2.1348 2.4770 2.4771 2.4827 2.4827 7.3992 7.3993 7.4974 7.4974 7.5832 7.5832 7.6678 7.6678 7.9598 7.9598 8.0689 8.0689 8.2567 8.2568 8.3724 8.3724 8.7122 8.7122 8.7652 8.7652 8.8321 8.8321 8.8716 8.8717 10.8110 10.8110 10.8123 10.8123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 18848 PWs) bands (ev): -46.1824 -46.1824 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.7780 -19.7780 -19.7780 -19.7780 -19.7083 -19.7083 -19.7082 -19.7082 -18.2416 -18.2416 -18.2416 -18.2416 -18.2302 -18.2302 -18.2302 -18.2302 -18.0733 -18.0733 -18.0733 -18.0733 -18.0603 -18.0603 -18.0603 -18.0603 -18.0511 -18.0511 -18.0511 -18.0511 -18.0460 -18.0460 -18.0460 -18.0460 -15.4427 -15.4427 -15.4426 -15.4426 -15.3875 -15.3875 -15.3874 -15.3874 -15.3299 -15.3299 -15.3299 -15.3299 -15.2840 -15.2840 -15.2839 -15.2839 -8.9629 -8.9629 -8.9629 -8.9629 -8.6011 -8.6011 -8.6010 -8.6010 -3.7702 -3.7702 -3.7701 -3.7701 -3.5212 -3.5212 -3.5211 -3.5211 -3.2040 -3.2040 -3.2040 -3.2040 -3.0677 -3.0677 -3.0677 -3.0677 -2.9675 -2.9675 -2.9675 -2.9675 -2.7666 -2.7666 -2.7665 -2.7665 0.2538 0.2538 0.2538 0.2538 0.4700 0.4700 0.4701 0.4701 0.4972 0.4972 0.4972 0.4972 0.5866 0.5866 0.5866 0.5866 1.0586 1.0586 1.0587 1.0587 1.3986 1.3986 1.3986 1.3986 1.5671 1.5671 1.5671 1.5671 1.6469 1.6469 1.6469 1.6469 1.8258 1.8258 1.8258 1.8258 1.9236 1.9236 1.9236 1.9236 2.1277 2.1277 2.1277 2.1277 2.4442 2.4442 2.4443 2.4443 7.5259 7.5259 7.5260 7.5260 7.7731 7.7731 7.7732 7.7732 7.8066 7.8066 7.8066 7.8066 8.1930 8.1930 8.1930 8.1930 8.8102 8.8102 8.8102 8.8102 8.9160 8.9160 8.9160 8.9160 11.2104 11.2104 11.2105 11.3352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 18865 PWs) bands (ev): -46.1824 -46.1824 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.8086 -19.8086 -19.7514 -19.7512 -19.7105 -19.7104 -19.6899 -19.6899 -18.2465 -18.2452 -18.2439 -18.2392 -18.2360 -18.2344 -18.2306 -18.2284 -18.0757 -18.0755 -18.0707 -18.0701 -18.0684 -18.0663 -18.0626 -18.0600 -18.0572 -18.0567 -18.0541 -18.0514 -18.0510 -18.0499 -18.0490 -18.0474 -15.4444 -15.4352 -15.4263 -15.4178 -15.4031 -15.3829 -15.3818 -15.3670 -15.3440 -15.3319 -15.3195 -15.3134 -15.3078 -15.2906 -15.2894 -15.2680 -8.9847 -8.9830 -8.9289 -8.9285 -8.6833 -8.6832 -8.5521 -8.5508 -3.8194 -3.7379 -3.6915 -3.6647 -3.6560 -3.5524 -3.4692 -3.3539 -3.3487 -3.3314 -3.2133 -3.2019 -3.1573 -3.1326 -3.1111 -3.0680 -2.9806 -2.9749 -2.8954 -2.8938 -2.7811 -2.7396 -2.6964 -2.6618 0.2284 0.2299 0.2638 0.2652 0.3286 0.3290 0.4389 0.4410 0.4458 0.4464 0.5390 0.5456 0.6422 0.6453 0.6791 0.6800 1.0143 1.0182 1.2250 1.2276 1.3291 1.3337 1.3388 1.3409 1.5492 1.5541 1.5755 1.5833 1.6477 1.6498 1.6504 1.6541 1.6676 1.6708 1.8581 1.8628 1.9915 1.9941 2.0479 2.0523 2.0972 2.0981 2.1185 2.1211 2.4247 2.4311 2.4629 2.4644 7.4177 7.4311 7.4369 7.4937 7.5746 7.5959 7.6421 7.7834 8.0132 8.0291 8.0634 8.1090 8.1536 8.2037 8.4573 8.4975 8.5407 8.6573 8.6746 8.7204 8.8307 8.8348 8.8390 8.9259 10.4392 10.4433 11.7204 11.7276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 18828 PWs) bands (ev): -46.1823 -46.1823 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.7792 -19.7792 -19.7791 -19.7791 -19.7071 -19.7071 -19.7071 -19.7070 -18.2430 -18.2430 -18.2391 -18.2391 -18.2315 -18.2315 -18.2291 -18.2291 -18.0723 -18.0722 -18.0711 -18.0711 -18.0620 -18.0620 -18.0594 -18.0594 -18.0532 -18.0532 -18.0508 -18.0508 -18.0478 -18.0478 -18.0456 -18.0456 -15.4501 -15.4501 -15.4322 -15.4322 -15.4033 -15.4032 -15.3884 -15.3883 -15.3306 -15.3306 -15.3143 -15.3142 -15.2950 -15.2950 -15.2742 -15.2742 -8.9466 -8.9466 -8.9449 -8.9449 -8.6213 -8.6213 -8.6199 -8.6199 -3.7740 -3.7740 -3.6990 -3.6989 -3.5336 -3.5336 -3.4423 -3.4422 -3.3231 -3.3230 -3.2605 -3.2605 -3.1115 -3.1115 -3.0444 -3.0444 -2.9963 -2.9963 -2.9402 -2.9401 -2.7681 -2.7681 -2.7005 -2.7005 0.2618 0.2618 0.2676 0.2676 0.4142 0.4143 0.4146 0.4147 0.5149 0.5149 0.5181 0.5181 0.6244 0.6244 0.6271 0.6271 1.0924 1.0924 1.0963 1.0963 1.3311 1.3311 1.3346 1.3347 1.5792 1.5793 1.5856 1.5857 1.6416 1.6416 1.6457 1.6457 1.8138 1.8139 1.8218 1.8219 1.9587 1.9588 1.9680 1.9680 2.1101 2.1102 2.1130 2.1130 2.4305 2.4305 2.4368 2.4369 7.4061 7.4061 7.4660 7.4660 7.7032 7.7033 7.7601 7.7601 7.8957 7.8957 7.9767 7.9768 8.3315 8.3315 8.4423 8.4423 8.6122 8.6122 8.6692 8.6692 8.8546 8.8546 8.8950 8.8950 10.9541 10.9541 10.9594 10.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 18860 PWs) bands (ev): -46.1823 -46.1823 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.7708 -19.7707 -19.7707 -19.7706 -19.7216 -19.7216 -19.7216 -19.7215 -18.2392 -18.2391 -18.2362 -18.2362 -18.2297 -18.2297 -18.2283 -18.2283 -18.0683 -18.0683 -18.0679 -18.0679 -18.0595 -18.0595 -18.0595 -18.0595 -18.0495 -18.0495 -18.0484 -18.0484 -18.0458 -18.0458 -18.0430 -18.0430 -15.4580 -15.4579 -15.4431 -15.4431 -15.4146 -15.4146 -15.4082 -15.4082 -15.3170 -15.3170 -15.3115 -15.3115 -15.2903 -15.2903 -15.2723 -15.2722 -8.9090 -8.9090 -8.9077 -8.9077 -8.6530 -8.6530 -8.6520 -8.6519 -3.7534 -3.7534 -3.6842 -3.6842 -3.5269 -3.5269 -3.4717 -3.4716 -3.2709 -3.2709 -3.2329 -3.2329 -3.1424 -3.1424 -3.1087 -3.1087 -2.9373 -2.9372 -2.9192 -2.9192 -2.8071 -2.8071 -2.7682 -2.7682 0.2797 0.2797 0.2827 0.2828 0.4072 0.4072 0.4094 0.4094 0.5532 0.5532 0.5555 0.5556 0.6621 0.6621 0.6637 0.6637 1.0535 1.0536 1.0561 1.0561 1.2980 1.2980 1.2986 1.2986 1.6010 1.6010 1.6047 1.6048 1.6332 1.6332 1.6365 1.6366 1.8577 1.8577 1.8595 1.8596 1.9430 1.9430 1.9438 1.9438 2.1248 2.1249 2.1265 2.1265 2.3736 2.3736 2.3768 2.3768 7.4822 7.4822 7.5003 7.5003 7.6834 7.6834 7.7104 7.7104 8.0007 8.0007 8.0205 8.0205 8.2462 8.2463 8.2963 8.2963 8.7111 8.7112 8.7388 8.7388 8.8243 8.8244 8.8253 8.8253 11.3960 11.3972 11.3975 11.3982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 18656 PWs) bands (ev): -46.1822 -46.1822 -46.1822 -46.1822 -46.1822 -46.1822 -46.1822 -46.1822 -19.7492 -19.7492 -19.7492 -19.7492 -19.7492 -19.7492 -19.7489 -19.7489 -18.2353 -18.2353 -18.2292 -18.2292 -18.2292 -18.2292 -18.2292 -18.2292 -18.0610 -18.0610 -18.0610 -18.0610 -18.0610 -18.0610 -18.0610 -18.0610 -18.0456 -18.0456 -18.0456 -18.0456 -18.0456 -18.0456 -18.0397 -18.0397 -15.4647 -15.4647 -15.4378 -15.4378 -15.4378 -15.4378 -15.4378 -15.4378 -15.2984 -15.2984 -15.2984 -15.2984 -15.2984 -15.2984 -15.2684 -15.2684 -8.7813 -8.7813 -8.7780 -8.7780 -8.7780 -8.7780 -8.7780 -8.7780 -3.7081 -3.7081 -3.5245 -3.5245 -3.5245 -3.5245 -3.5245 -3.5245 -3.2701 -3.2701 -3.2701 -3.2701 -3.2701 -3.2701 -3.1589 -3.1589 -2.8690 -2.8690 -2.8690 -2.8690 -2.8690 -2.8690 -2.7907 -2.7907 0.3218 0.3218 0.3277 0.3277 0.3277 0.3277 0.3277 0.3277 0.6825 0.6825 0.6825 0.6825 0.6826 0.6826 0.6863 0.6863 1.1256 1.1256 1.1256 1.1256 1.1256 1.1256 1.1308 1.1308 1.6162 1.6162 1.6162 1.6162 1.6162 1.6162 1.6270 1.6270 1.9218 1.9218 1.9258 1.9258 1.9259 1.9259 1.9259 1.9259 2.2180 2.2180 2.2180 2.2180 2.2180 2.2180 2.2263 2.2263 7.5218 7.5218 7.5743 7.5743 7.5743 7.5743 7.5743 7.5743 8.2593 8.2593 8.2593 8.2593 8.2593 8.2593 8.3873 8.3873 8.5945 8.5945 8.6773 8.6773 8.6773 8.6773 8.6773 8.6773 11.5250 11.5252 11.5256 11.5256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2500 ( 18905 PWs) bands (ev): -46.1824 -46.1824 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.8195 -19.8194 -19.7466 -19.7464 -19.7000 -19.6999 -19.6819 -19.6819 -18.2495 -18.2482 -18.2460 -18.2430 -18.2383 -18.2377 -18.2316 -18.2299 -18.0789 -18.0782 -18.0752 -18.0748 -18.0695 -18.0683 -18.0648 -18.0628 -18.0599 -18.0592 -18.0563 -18.0543 -18.0528 -18.0521 -18.0506 -18.0488 -15.4334 -15.4224 -15.4163 -15.4077 -15.3919 -15.3725 -15.3652 -15.3520 -15.3504 -15.3420 -15.3270 -15.3196 -15.3039 -15.3030 -15.2901 -15.2728 -8.9977 -8.9963 -8.9419 -8.9416 -8.6974 -8.6967 -8.5266 -8.5256 -3.8438 -3.7345 -3.6961 -3.6766 -3.6203 -3.5724 -3.4676 -3.4074 -3.3425 -3.3107 -3.3024 -3.2661 -3.1243 -3.0861 -3.0457 -3.0169 -3.0018 -2.9393 -2.9229 -2.8822 -2.7702 -2.7388 -2.6733 -2.6369 0.2171 0.2247 0.2352 0.2415 0.2973 0.2984 0.3950 0.3968 0.4381 0.4385 0.5619 0.5657 0.6348 0.6359 0.6745 0.6783 1.0857 1.0925 1.1970 1.2023 1.3414 1.3452 1.4187 1.4199 1.5135 1.5205 1.5615 1.5666 1.5716 1.5736 1.6459 1.6491 1.6783 1.6808 1.8432 1.8509 2.0329 2.0346 2.0474 2.0515 2.1155 2.1170 2.1317 2.1364 2.4218 2.4247 2.4967 2.5003 7.3508 7.4191 7.4592 7.4966 7.5796 7.6185 7.7286 7.7742 7.8390 7.9055 8.0402 8.0828 8.3137 8.3482 8.4245 8.4868 8.5615 8.6160 8.6629 8.7224 8.7438 8.8045 8.8739 8.9652 10.2923 10.2973 11.6121 11.6184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.5000 ( 18832 PWs) bands (ev): -46.1824 -46.1824 -46.1824 -46.1824 -46.1822 -46.1822 -46.1822 -46.1822 -19.7849 -19.7849 -19.7848 -19.7848 -19.6953 -19.6953 -19.6953 -19.6952 -18.2462 -18.2462 -18.2427 -18.2427 -18.2326 -18.2326 -18.2313 -18.2313 -18.0762 -18.0762 -18.0756 -18.0756 -18.0636 -18.0636 -18.0617 -18.0617 -18.0546 -18.0546 -18.0525 -18.0525 -18.0501 -18.0501 -18.0477 -18.0477 -15.4395 -15.4395 -15.4224 -15.4224 -15.3855 -15.3855 -15.3691 -15.3691 -15.3427 -15.3427 -15.3254 -15.3254 -15.2960 -15.2960 -15.2807 -15.2807 -8.9777 -8.9776 -8.9761 -8.9761 -8.5956 -8.5956 -8.5945 -8.5944 -3.7866 -3.7866 -3.6938 -3.6938 -3.5783 -3.5783 -3.4458 -3.4458 -3.3211 -3.3211 -3.2215 -3.2215 -3.1444 -3.1444 -3.1057 -3.1057 -2.9510 -2.9510 -2.9152 -2.9151 -2.7355 -2.7355 -2.6637 -2.6637 0.2436 0.2436 0.2503 0.2503 0.4033 0.4034 0.4065 0.4065 0.4681 0.4681 0.4701 0.4701 0.6284 0.6284 0.6323 0.6323 1.1100 1.1100 1.1145 1.1145 1.4000 1.4000 1.4035 1.4036 1.5254 1.5254 1.5308 1.5308 1.6352 1.6353 1.6405 1.6405 1.8004 1.8004 1.8114 1.8114 1.9714 1.9714 1.9794 1.9794 2.1064 2.1064 2.1102 2.1103 2.4764 2.4764 2.4833 2.4833 7.3791 7.3791 7.4629 7.4629 7.6097 7.6097 7.6844 7.6844 7.9871 7.9871 8.0465 8.0465 8.2825 8.2826 8.3812 8.3813 8.6764 8.6764 8.7555 8.7555 8.8211 8.8211 8.9020 8.9020 10.8289 10.8289 10.8328 10.8328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500-0.2500 ( 18865 PWs) bands (ev): -46.1824 -46.1824 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.8086 -19.8085 -19.7514 -19.7512 -19.7104 -19.7103 -19.6899 -19.6899 -18.2465 -18.2452 -18.2438 -18.2392 -18.2360 -18.2344 -18.2306 -18.2284 -18.0757 -18.0755 -18.0707 -18.0701 -18.0684 -18.0663 -18.0626 -18.0600 -18.0572 -18.0567 -18.0541 -18.0514 -18.0510 -18.0499 -18.0490 -18.0474 -15.4444 -15.4352 -15.4263 -15.4178 -15.4030 -15.3828 -15.3819 -15.3671 -15.3441 -15.3319 -15.3195 -15.3134 -15.3078 -15.2906 -15.2894 -15.2680 -8.9847 -8.9830 -8.9289 -8.9285 -8.6833 -8.6832 -8.5521 -8.5508 -3.8194 -3.7379 -3.6915 -3.6647 -3.6560 -3.5524 -3.4692 -3.3539 -3.3487 -3.3314 -3.2133 -3.2019 -3.1573 -3.1326 -3.1111 -3.0680 -2.9806 -2.9749 -2.8954 -2.8938 -2.7811 -2.7396 -2.6964 -2.6618 0.2284 0.2299 0.2638 0.2652 0.3286 0.3290 0.4389 0.4410 0.4458 0.4464 0.5391 0.5457 0.6422 0.6452 0.6791 0.6800 1.0142 1.0182 1.2250 1.2276 1.3291 1.3337 1.3388 1.3410 1.5491 1.5541 1.5756 1.5833 1.6477 1.6498 1.6505 1.6541 1.6675 1.6707 1.8581 1.8628 1.9915 1.9941 2.0479 2.0523 2.0973 2.0982 2.1185 2.1211 2.4248 2.4311 2.4629 2.4643 7.4177 7.4311 7.4369 7.4937 7.5745 7.5959 7.6421 7.7834 8.0132 8.0291 8.0633 8.1090 8.1536 8.2037 8.4573 8.4975 8.5407 8.6573 8.6746 8.7205 8.8307 8.8348 8.8390 8.9259 10.4393 10.4433 11.7204 11.7275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2500 0.5000 ( 18828 PWs) bands (ev): -46.1823 -46.1823 -46.1823 -46.1823 -46.1822 -46.1822 -46.1822 -46.1822 -19.7792 -19.7792 -19.7791 -19.7791 -19.7071 -19.7071 -19.7071 -19.7070 -18.2430 -18.2430 -18.2391 -18.2391 -18.2315 -18.2315 -18.2291 -18.2291 -18.0723 -18.0722 -18.0711 -18.0711 -18.0620 -18.0620 -18.0594 -18.0594 -18.0532 -18.0532 -18.0508 -18.0508 -18.0478 -18.0478 -18.0456 -18.0456 -15.4501 -15.4501 -15.4322 -15.4322 -15.4033 -15.4033 -15.3884 -15.3883 -15.3306 -15.3306 -15.3143 -15.3142 -15.2950 -15.2950 -15.2742 -15.2742 -8.9466 -8.9466 -8.9449 -8.9449 -8.6213 -8.6213 -8.6199 -8.6199 -3.7740 -3.7740 -3.6990 -3.6990 -3.5336 -3.5336 -3.4423 -3.4422 -3.3230 -3.3230 -3.2605 -3.2605 -3.1115 -3.1115 -3.0444 -3.0444 -2.9963 -2.9963 -2.9402 -2.9401 -2.7681 -2.7680 -2.7005 -2.7005 0.2618 0.2618 0.2676 0.2676 0.4142 0.4143 0.4147 0.4147 0.5148 0.5149 0.5181 0.5181 0.6244 0.6244 0.6271 0.6272 1.0924 1.0924 1.0963 1.0963 1.3311 1.3311 1.3347 1.3347 1.5792 1.5793 1.5856 1.5856 1.6416 1.6416 1.6457 1.6457 1.8139 1.8139 1.8218 1.8218 1.9587 1.9587 1.9680 1.9680 2.1102 2.1102 2.1130 2.1131 2.4305 2.4305 2.4368 2.4368 7.4061 7.4062 7.4660 7.4660 7.7032 7.7033 7.7601 7.7601 7.8957 7.8957 7.9767 7.9768 8.3315 8.3315 8.4423 8.4424 8.6122 8.6122 8.6692 8.6692 8.8546 8.8546 8.8950 8.8950 10.9541 10.9541 10.9594 10.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8993 ev ! total energy = -896.49883331 Ry Harris-Foulkes estimate = -896.49883331 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -504.14673689 Ry hartree contribution = 313.20738468 Ry xc contribution = -183.65963922 Ry ewald contribution = -521.89984188 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file NaBrO3.save init_run : 9.14s CPU 5.17s WALL ( 1 calls) electrons : 360.63s CPU 256.30s WALL ( 1 calls) Called by init_run: wfcinit : 8.40s CPU 4.71s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 293.13s CPU 220.71s WALL ( 17 calls) sum_band : 64.74s CPU 34.14s WALL ( 17 calls) v_of_rho : 0.59s CPU 0.29s WALL ( 18 calls) v_h : 0.06s CPU 0.03s WALL ( 18 calls) v_xc : 0.52s CPU 0.27s WALL ( 18 calls) newd : 1.18s CPU 0.63s WALL ( 18 calls) mix_rho : 0.64s CPU 0.32s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.37s WALL ( 490 calls) cegterg : 287.62s CPU 217.76s WALL ( 238 calls) Called by sum_band: sum_band:bec : 1.95s CPU 0.99s WALL ( 238 calls) addusdens : 0.77s CPU 0.47s WALL ( 17 calls) Called by *egterg: h_psi : 197.03s CPU 135.04s WALL ( 900 calls) s_psi : 10.46s CPU 7.98s WALL ( 900 calls) g_psi : 0.22s CPU 0.20s WALL ( 648 calls) cdiaghg : 51.13s CPU 48.82s WALL ( 886 calls) cegterg:over : 11.04s CPU 10.97s WALL ( 648 calls) cegterg:upda : 9.05s CPU 7.69s WALL ( 648 calls) cegterg:last : 3.15s CPU 3.11s WALL ( 238 calls) cdiaghg:chol : 2.08s CPU 2.03s WALL ( 886 calls) cdiaghg:inve : 1.61s CPU 1.58s WALL ( 886 calls) cdiaghg:para : 3.76s CPU 3.68s WALL ( 1772 calls) Called by h_psi: h_psi:vloc : 171.96s CPU 116.92s WALL ( 900 calls) h_psi:vnl : 24.49s CPU 17.71s WALL ( 900 calls) add_vuspsi : 11.25s CPU 8.14s WALL ( 900 calls) General routines calbec : 21.85s CPU 13.94s WALL ( 1138 calls) fft : 1.78s CPU 0.93s WALL ( 542 calls) ffts : 0.22s CPU 0.13s WALL ( 140 calls) fftw : 213.60s CPU 137.66s WALL ( 475664 calls) interpolate : 0.55s CPU 0.30s WALL ( 140 calls) Parallel routines fft_scatter : 148.99s CPU 100.74s WALL ( 476346 calls) PWSCF : 6m21.81s CPU 4m36.34s WALL This run was terminated on: 22:18:29 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=