Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 40 11 3117 2306 327 Max 50 41 12 3126 2331 332 Sum 3591 2931 799 224837 166831 23763 bravais-lattice index = 14 lattice parameter (alat) = 12.1774 a.u. unit-cell volume = 3494.0497 (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)= 12.177394 celldm(2)= 1.243637 celldm(3)= 1.555866 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 1.243637 0.000000 ) a(3) = ( 0.000000 0.000000 1.555866 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.804093 -0.000000 ) b(3) = ( 0.000000 0.000000 0.642729 ) PseudoPot. # 1 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. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7779330 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7779330 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2142430), wk = 0.0333333 k( 3) = ( 0.0000000 0.2010232 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2010232 0.2142430), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4020464 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4020464 0.2142430), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2142430), wk = 0.0666667 k( 9) = ( 0.2000000 0.2010232 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.2010232 0.2142430), wk = 0.0666667 k( 11) = ( 0.2000000 -0.4020464 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4020464 0.2142430), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2142430), wk = 0.0666667 k( 15) = ( 0.4000000 0.2010232 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.2010232 0.2142430), wk = 0.0666667 k( 17) = ( 0.4000000 -0.4020464 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4020464 0.2142430), wk = 0.0666667 k( 19) = ( -0.2000000 0.2010232 -0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.2010232 -0.2142430), wk = 0.0666667 k( 21) = ( -0.4000000 0.2010232 0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.2010232 -0.2142430), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( -0.2000000 0.2500000 0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 224837 G-vectors FFT dimensions: ( 64, 75, 96) Smooth grid: 166831 G-vectors FFT dimensions: ( 60, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 584, 124) NL pseudopotentials 1.35 Mb ( 292, 304) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 3124) G-vector shells 0.01 Mb ( 1587) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.42 Mb ( 584, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 1.17 Mb ( 9600, 8) Initial potential from superposition of free atoms starting charge 103.99908, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 47.5 secs total energy = -414.45631510 Ry Harris-Foulkes estimate = -414.58332605 Ry estimated scf accuracy < 0.25640184 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 2.1 total cpu time spent up to now is 69.6 secs total energy = -414.47361535 Ry Harris-Foulkes estimate = -414.55099947 Ry estimated scf accuracy < 0.13856304 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.2 total cpu time spent up to now is 90.5 secs total energy = -414.51165699 Ry Harris-Foulkes estimate = -414.52136023 Ry estimated scf accuracy < 0.02234994 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 3.0 total cpu time spent up to now is 112.2 secs total energy = -414.51591756 Ry Harris-Foulkes estimate = -414.51603205 Ry estimated scf accuracy < 0.00035689 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 6.1 total cpu time spent up to now is 139.9 secs total energy = -414.51603591 Ry Harris-Foulkes estimate = -414.51604421 Ry estimated scf accuracy < 0.00002541 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 160.4 secs total energy = -414.51604123 Ry Harris-Foulkes estimate = -414.51604122 Ry estimated scf accuracy < 0.00000094 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-10, avg # of iterations = 2.5 total cpu time spent up to now is 183.8 secs total energy = -414.51604151 Ry Harris-Foulkes estimate = -414.51604157 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 2.4 total cpu time spent up to now is 205.4 secs total energy = -414.51604157 Ry Harris-Foulkes estimate = -414.51604157 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.8 total cpu time spent up to now is 228.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20883 PWs) bands (ev): -13.8404 -13.8404 -13.6389 -13.6389 -13.6359 -13.6359 -13.6099 -13.6099 -12.5258 -12.5258 -12.4190 -12.4190 -12.3691 -12.3691 -12.3427 -12.3427 -12.3317 -12.3317 -12.3045 -12.3045 -12.3041 -12.3041 -12.2745 -12.2745 -7.4227 -7.4227 -7.1234 -7.1234 -7.1092 -7.1092 -6.9927 -6.9927 -3.0304 -3.0304 -2.8389 -2.8389 -2.8241 -2.8241 -2.7878 -2.7878 -2.7132 -2.7132 -2.6893 -2.6893 -2.6685 -2.6685 -2.3799 -2.3799 -2.1895 -2.1895 -1.6408 -1.6408 -1.3292 -1.3292 -1.2876 -1.2876 -0.6717 -0.6717 -0.4691 -0.4691 -0.2868 -0.2868 -0.2309 -0.2309 -0.2046 -0.2046 -0.1520 -0.1520 -0.0172 -0.0172 0.0750 0.0750 0.1902 0.1902 0.3353 0.3353 0.4321 0.4321 0.6243 0.6243 0.6658 0.6658 0.7443 0.7443 0.7678 0.7678 0.8757 0.8757 0.8833 0.8833 1.0592 1.0592 1.2172 1.2172 1.2633 1.2633 1.2820 1.2820 1.3879 1.3879 1.6365 1.6365 1.6378 1.6378 4.8685 4.8685 5.3447 5.3447 5.3825 5.3825 5.4152 5.4152 5.5272 5.5272 5.5931 5.5931 5.6783 5.6783 5.7507 5.7507 5.8038 5.8038 5.9137 5.9137 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 0.2142 ( 20834 PWs) bands (ev): -13.7961 -13.7961 -13.6951 -13.6951 -13.6318 -13.6318 -13.6172 -13.6172 -12.4540 -12.4540 -12.4007 -12.4007 -12.3626 -12.3626 -12.3534 -12.3534 -12.3295 -12.3295 -12.3246 -12.3246 -12.3211 -12.3211 -12.3108 -12.3108 -7.3469 -7.3469 -7.1904 -7.1904 -7.0937 -7.0937 -7.0284 -7.0284 -2.9756 -2.9756 -2.8693 -2.8693 -2.8286 -2.8286 -2.8005 -2.8005 -2.7203 -2.7203 -2.6940 -2.6940 -2.5727 -2.5727 -2.4318 -2.4318 -2.0985 -2.0985 -1.8353 -1.8353 -1.3562 -1.3562 -1.3403 -1.3403 -0.5442 -0.5442 -0.3313 -0.3313 -0.2544 -0.2544 -0.1828 -0.1828 -0.1348 -0.1348 -0.0527 -0.0527 -0.0383 -0.0383 0.0341 0.0341 0.2582 0.2582 0.3258 0.3258 0.3692 0.3692 0.4651 0.4651 0.5593 0.5593 0.5885 0.5885 0.7686 0.7686 0.8169 0.8169 0.9395 0.9395 1.0557 1.0557 1.1398 1.1398 1.2480 1.2480 1.3204 1.3204 1.3740 1.3740 1.7338 1.7338 1.7397 1.7397 5.1600 5.1600 5.1674 5.1674 5.2712 5.2712 5.3539 5.3539 5.5315 5.5315 5.6033 5.6033 5.6442 5.6442 5.7118 5.7118 5.7410 5.7410 5.8504 5.8504 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 0.2010-0.0000 ( 20876 PWs) bands (ev): -13.8172 -13.8172 -13.6845 -13.6845 -13.6266 -13.6266 -13.5984 -13.5984 -12.5079 -12.5079 -12.4079 -12.4079 -12.4032 -12.4032 -12.3475 -12.3475 -12.3358 -12.3358 -12.3074 -12.3074 -12.2889 -12.2889 -12.2740 -12.2740 -7.3832 -7.3832 -7.1751 -7.1751 -7.0874 -7.0874 -7.0016 -7.0016 -3.0025 -3.0025 -2.8579 -2.8579 -2.8095 -2.8095 -2.8050 -2.8050 -2.6859 -2.6859 -2.6777 -2.6777 -2.6512 -2.6512 -2.4308 -2.4308 -2.0857 -2.0857 -1.5952 -1.5952 -1.4863 -1.4863 -1.3288 -1.3288 -0.5878 -0.5878 -0.4643 -0.4643 -0.3775 -0.3775 -0.1919 -0.1919 -0.1467 -0.1467 -0.0726 -0.0726 -0.0383 -0.0383 0.0669 0.0669 0.2136 0.2136 0.3127 0.3127 0.4099 0.4099 0.5366 0.5366 0.6080 0.6080 0.6389 0.6389 0.8069 0.8069 0.8895 0.8895 0.9162 0.9162 1.0885 1.0885 1.1837 1.1837 1.2476 1.2476 1.3221 1.3221 1.4486 1.4486 1.5309 1.5309 1.6406 1.6406 4.9368 4.9368 5.2220 5.2220 5.3404 5.3404 5.3764 5.3764 5.4267 5.4267 5.4744 5.4744 5.8289 5.8292 5.8849 5.8853 5.9198 5.9246 5.9386 5.9858 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 0.2010 0.2142 ( 20863 PWs) bands (ev): -13.7755 -13.7755 -13.6812 -13.6812 -13.6642 -13.6642 -13.6213 -13.6213 -12.4417 -12.4417 -12.3905 -12.3905 -12.3736 -12.3736 -12.3545 -12.3545 -12.3375 -12.3375 -12.3257 -12.3257 -12.3187 -12.3187 -12.3151 -12.3151 -7.3120 -7.3120 -7.1643 -7.1643 -7.1347 -7.1347 -7.0480 -7.0480 -2.9543 -2.9543 -2.8557 -2.8557 -2.8415 -2.8415 -2.8032 -2.8032 -2.6980 -2.6980 -2.6678 -2.6678 -2.5946 -2.5946 -2.4734 -2.4734 -1.9970 -1.9970 -1.7616 -1.7616 -1.4638 -1.4638 -1.4045 -1.4045 -0.4920 -0.4920 -0.2891 -0.2891 -0.2762 -0.2762 -0.2051 -0.2051 -0.1973 -0.1973 -0.0956 -0.0956 0.0020 0.0020 0.0133 0.0133 0.2670 0.2670 0.3109 0.3109 0.3723 0.3723 0.4773 0.4773 0.5382 0.5382 0.6342 0.6342 0.7584 0.7584 0.8289 0.8289 0.9440 0.9440 1.0203 1.0203 1.1067 1.1067 1.2102 1.2102 1.3778 1.3778 1.4316 1.4316 1.6443 1.6443 1.7005 1.7005 5.1309 5.1309 5.1630 5.1630 5.2822 5.2822 5.3790 5.3790 5.4598 5.4598 5.6236 5.6236 5.6884 5.6884 5.7226 5.7226 5.8348 5.8348 5.8652 5.8652 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 = 0.0000-0.4020 0.0000 ( 20918 PWs) bands (ev): -13.7569 -13.7569 -13.7569 -13.7569 -13.6072 -13.6072 -13.6072 -13.6072 -12.4610 -12.4610 -12.4610 -12.4610 -12.3795 -12.3795 -12.3795 -12.3795 -12.3201 -12.3201 -12.3201 -12.3201 -12.2763 -12.2763 -12.2763 -12.2763 -7.2841 -7.2841 -7.2841 -7.2841 -7.0392 -7.0392 -7.0392 -7.0392 -2.9352 -2.9352 -2.9352 -2.9352 -2.7937 -2.7937 -2.7937 -2.7937 -2.6772 -2.6772 -2.6772 -2.6772 -2.5481 -2.5481 -2.5481 -2.5481 -1.8077 -1.8077 -1.8077 -1.8077 -1.4672 -1.4672 -1.4672 -1.4672 -0.4831 -0.4831 -0.4831 -0.4831 -0.2873 -0.2873 -0.2873 -0.2873 -0.1059 -0.1059 -0.1059 -0.1059 0.0251 0.0251 0.0251 0.0251 0.2911 0.2911 0.2911 0.2911 0.4381 0.4381 0.4381 0.4381 0.5511 0.5511 0.5511 0.5511 0.8309 0.8309 0.8309 0.8309 1.0561 1.0561 1.0561 1.0561 1.1837 1.1837 1.1837 1.1837 1.4132 1.4132 1.4132 1.4132 1.5462 1.5462 1.5462 1.5462 5.0720 5.0720 5.0720 5.0720 5.3408 5.3408 5.3408 5.3408 5.3787 5.3787 5.3787 5.3787 5.9357 5.9357 5.9357 5.9357 5.9607 5.9607 5.9607 5.9607 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 = 0.0000-0.4020 0.2142 ( 20864 PWs) bands (ev): -13.7233 -13.7233 -13.7232 -13.7232 -13.6489 -13.6489 -13.6489 -13.6489 -12.4103 -12.4103 -12.4103 -12.4103 -12.3651 -12.3651 -12.3650 -12.3650 -12.3355 -12.3355 -12.3353 -12.3353 -12.3184 -12.3184 -12.3182 -12.3182 -7.2259 -7.2259 -7.2256 -7.2256 -7.1037 -7.1037 -7.1033 -7.1033 -2.9083 -2.9083 -2.8985 -2.8985 -2.8190 -2.8190 -2.8112 -2.8112 -2.6574 -2.6574 -2.6415 -2.6415 -2.5805 -2.5805 -2.5671 -2.5671 -1.7421 -1.7421 -1.7312 -1.7312 -1.5928 -1.5928 -1.5662 -1.5662 -0.3640 -0.3640 -0.3376 -0.3376 -0.2486 -0.2486 -0.2422 -0.2422 -0.2134 -0.2134 -0.2031 -0.2031 0.0056 0.0056 0.0092 0.0092 0.2858 0.2858 0.2971 0.2971 0.4290 0.4290 0.4459 0.4459 0.6082 0.6082 0.6721 0.6721 0.7523 0.7523 0.7771 0.7771 0.9413 0.9413 1.0138 1.0138 1.0696 1.0696 1.1418 1.1418 1.4640 1.4640 1.5333 1.5333 1.5528 1.5528 1.5830 1.5830 5.1329 5.1329 5.1387 5.1387 5.3147 5.3147 5.3175 5.3175 5.5315 5.5315 5.5409 5.5409 5.7211 5.7211 5.7607 5.7607 5.9291 5.9291 5.9399 5.9399 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 = 0.2000-0.0000-0.0000 ( 20851 PWs) bands (ev): -13.8088 -13.8088 -13.6243 -13.6243 -13.6220 -13.6220 -13.6183 -13.6183 -12.5071 -12.5071 -12.4338 -12.4338 -12.3671 -12.3671 -12.3577 -12.3577 -12.3561 -12.3561 -12.3341 -12.3341 -12.3325 -12.3325 -12.2763 -12.2763 -7.3792 -7.3792 -7.1145 -7.1145 -7.0989 -7.0989 -7.0278 -7.0278 -2.9704 -2.9704 -2.8438 -2.8438 -2.7596 -2.7596 -2.7414 -2.7414 -2.6901 -2.6901 -2.6634 -2.6634 -2.6067 -2.6067 -2.4250 -2.4250 -2.0911 -2.0911 -1.6009 -1.6009 -1.4375 -1.4375 -1.2842 -1.2842 -0.6110 -0.6110 -0.5078 -0.5078 -0.2934 -0.2934 -0.2254 -0.2254 -0.1791 -0.1791 -0.1009 -0.1009 -0.0689 -0.0689 0.0224 0.0224 0.2084 0.2084 0.3541 0.3541 0.4668 0.4668 0.5211 0.5211 0.6211 0.6211 0.6252 0.6252 0.7114 0.7114 0.8695 0.8695 0.9626 0.9626 1.0495 1.0495 1.1246 1.1246 1.2583 1.2583 1.3397 1.3397 1.3667 1.3667 1.5595 1.5595 1.6002 1.6002 4.9111 4.9111 5.1820 5.1820 5.3266 5.3266 5.3509 5.3509 5.4287 5.4287 5.5571 5.5571 5.5907 5.5907 5.6560 5.6560 5.8016 5.8016 5.9160 5.9162 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 = 0.2000-0.0000 0.2142 ( 20845 PWs) bands (ev): -13.7677 -13.7677 -13.6752 -13.6752 -13.6226 -13.6226 -13.6195 -13.6195 -12.4492 -12.4492 -12.4248 -12.4248 -12.3955 -12.3955 -12.3558 -12.3558 -12.3517 -12.3517 -12.3364 -12.3364 -12.3350 -12.3350 -12.3044 -12.3044 -7.3119 -7.3119 -7.1718 -7.1718 -7.0961 -7.0961 -7.0528 -7.0528 -2.9229 -2.9229 -2.8631 -2.8631 -2.7854 -2.7854 -2.7667 -2.7667 -2.6471 -2.6471 -2.6314 -2.6314 -2.5562 -2.5562 -2.4557 -2.4557 -2.0063 -2.0063 -1.7736 -1.7736 -1.4380 -1.4380 -1.3716 -1.3716 -0.5275 -0.5275 -0.3909 -0.3909 -0.3340 -0.3340 -0.1956 -0.1956 -0.1724 -0.1724 -0.1208 -0.1208 -0.0709 -0.0709 -0.0301 -0.0301 0.2869 0.2869 0.3361 0.3361 0.4347 0.4347 0.5268 0.5268 0.6084 0.6084 0.6709 0.6709 0.7635 0.7635 0.8364 0.8364 0.9347 0.9347 1.0139 1.0139 1.0503 1.0503 1.2160 1.2160 1.2943 1.2943 1.3661 1.3661 1.6296 1.6296 1.6758 1.6758 5.0478 5.0478 5.0684 5.0684 5.1689 5.1689 5.4322 5.4322 5.4626 5.4626 5.4779 5.4779 5.6077 5.6077 5.7110 5.7110 5.7785 5.7786 5.8375 5.8376 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 = 0.2000 0.2010-0.0000 ( 20861 PWs) bands (ev): -13.7883 -13.7883 -13.6718 -13.6718 -13.6149 -13.6149 -13.5985 -13.5985 -12.4908 -12.4908 -12.4249 -12.4249 -12.3949 -12.3949 -12.3723 -12.3723 -12.3603 -12.3603 -12.3362 -12.3362 -12.3096 -12.3096 -12.2789 -12.2789 -7.3448 -7.3448 -7.1634 -7.1634 -7.0819 -7.0819 -7.0265 -7.0265 -2.9381 -2.9381 -2.8243 -2.8243 -2.7775 -2.7775 -2.7536 -2.7536 -2.6802 -2.6802 -2.6396 -2.6396 -2.6036 -2.6036 -2.4688 -2.4688 -2.0010 -2.0010 -1.5716 -1.5716 -1.5005 -1.5005 -1.3194 -1.3194 -0.5747 -0.5747 -0.4855 -0.4855 -0.3570 -0.3570 -0.2411 -0.2411 -0.2145 -0.2145 -0.1195 -0.1195 -0.0621 -0.0621 0.0128 0.0128 0.2413 0.2413 0.3478 0.3478 0.4371 0.4371 0.4929 0.4929 0.5952 0.5952 0.6384 0.6384 0.6993 0.6993 0.8334 0.8334 0.9802 0.9802 1.0921 1.0921 1.1281 1.1281 1.2499 1.2499 1.3157 1.3157 1.4282 1.4282 1.5153 1.5153 1.5980 1.5980 4.9719 4.9719 5.1567 5.1567 5.2799 5.2799 5.3554 5.3554 5.3751 5.3751 5.5758 5.5758 5.6667 5.6667 5.7074 5.7074 5.7357 5.7357 5.9659 5.9659 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 = 0.2000 0.2010 0.2142 ( 20867 PWs) bands (ev): -13.7498 -13.7498 -13.6639 -13.6639 -13.6541 -13.6541 -13.6175 -13.6175 -12.4397 -12.4397 -12.4203 -12.4203 -12.3888 -12.3888 -12.3634 -12.3634 -12.3586 -12.3586 -12.3532 -12.3532 -12.3253 -12.3253 -12.3062 -12.3062 -7.2820 -7.2820 -7.1511 -7.1511 -7.1318 -7.1318 -7.0640 -7.0640 -2.8988 -2.8988 -2.8420 -2.8420 -2.7807 -2.7807 -2.7541 -2.7541 -2.6607 -2.6607 -2.6208 -2.6208 -2.5737 -2.5737 -2.4895 -2.4895 -1.9217 -1.9217 -1.7089 -1.7089 -1.5019 -1.5019 -1.4201 -1.4201 -0.4976 -0.4976 -0.3655 -0.3655 -0.3308 -0.3308 -0.2518 -0.2518 -0.1957 -0.1957 -0.1673 -0.1673 -0.0853 -0.0853 -0.0353 -0.0353 0.2763 0.2763 0.3563 0.3563 0.4354 0.4354 0.4774 0.4774 0.6080 0.6080 0.6594 0.6594 0.7625 0.7625 0.8425 0.8425 0.9290 0.9290 1.0153 1.0153 1.0526 1.0526 1.1837 1.1837 1.3346 1.3346 1.4223 1.4223 1.5908 1.5908 1.6432 1.6432 5.0721 5.0721 5.1146 5.1146 5.2252 5.2252 5.3752 5.3752 5.4242 5.4242 5.4980 5.4980 5.6723 5.6723 5.7086 5.7087 5.7807 5.7808 5.8505 5.8509 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 = 0.2000-0.4020 0.0000 ( 20880 PWs) bands (ev): -13.7354 -13.7354 -13.7354 -13.7354 -13.6014 -13.6014 -13.6014 -13.6014 -12.4480 -12.4480 -12.4480 -12.4480 -12.4009 -12.4009 -12.4009 -12.4009 -12.3472 -12.3472 -12.3472 -12.3472 -12.2894 -12.2894 -12.2894 -12.2894 -7.2589 -7.2589 -7.2589 -7.2589 -7.0476 -7.0476 -7.0476 -7.0476 -2.8628 -2.8628 -2.8628 -2.8628 -2.7789 -2.7789 -2.7789 -2.7789 -2.6275 -2.6275 -2.6275 -2.6275 -2.5661 -2.5661 -2.5661 -2.5661 -1.7675 -1.7675 -1.7675 -1.7675 -1.4243 -1.4243 -1.4243 -1.4243 -0.4847 -0.4847 -0.4847 -0.4847 -0.3521 -0.3521 -0.3521 -0.3521 -0.1667 -0.1667 -0.1667 -0.1667 -0.0705 -0.0705 -0.0705 -0.0705 0.3493 0.3493 0.3493 0.3493 0.4272 0.4272 0.4272 0.4272 0.5764 0.5764 0.5764 0.5764 0.7634 0.7634 0.7634 0.7634 1.0619 1.0619 1.0619 1.0619 1.1909 1.1909 1.1909 1.1909 1.3808 1.3808 1.3808 1.3808 1.5437 1.5437 1.5437 1.5437 5.1123 5.1123 5.1123 5.1123 5.2302 5.2302 5.2302 5.2302 5.4439 5.4439 5.4439 5.4439 5.8027 5.8029 5.8029 5.8031 5.8758 5.8761 5.8765 5.8766 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 = 0.2000-0.4020 0.2142 ( 20880 PWs) bands (ev): -13.7048 -13.7048 -13.7048 -13.7048 -13.6381 -13.6381 -13.6381 -13.6381 -12.4211 -12.4211 -12.4211 -12.4211 -12.3737 -12.3737 -12.3734 -12.3734 -12.3701 -12.3701 -12.3700 -12.3700 -12.3145 -12.3145 -12.3144 -12.3144 -7.2093 -7.2093 -7.2089 -7.2089 -7.1037 -7.1037 -7.1034 -7.1034 -2.8519 -2.8519 -2.8391 -2.8391 -2.7777 -2.7777 -2.7580 -2.7580 -2.6424 -2.6424 -2.6117 -2.6117 -2.5710 -2.5710 -2.5602 -2.5602 -1.7128 -1.7128 -1.7038 -1.7038 -1.5632 -1.5632 -1.5432 -1.5432 -0.4120 -0.4120 -0.3981 -0.3981 -0.3064 -0.3064 -0.2694 -0.2694 -0.2346 -0.2346 -0.2325 -0.2325 -0.0904 -0.0904 -0.0800 -0.0800 0.2926 0.2926 0.3024 0.3024 0.4637 0.4637 0.4765 0.4765 0.6268 0.6268 0.6673 0.6673 0.7593 0.7593 0.7952 0.7952 0.9689 0.9689 0.9748 0.9748 1.0782 1.0782 1.1206 1.1206 1.4395 1.4395 1.4853 1.4853 1.5403 1.5403 1.5556 1.5556 5.1470 5.1470 5.1558 5.1558 5.2303 5.2303 5.2453 5.2453 5.5494 5.5494 5.5705 5.5705 5.6345 5.6345 5.6659 5.6659 5.8201 5.8201 5.8280 5.8283 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 = 0.4000-0.0000-0.0000 ( 20858 PWs) bands (ev): -13.7324 -13.7324 -13.6570 -13.6570 -13.5993 -13.5993 -13.5984 -13.5984 -12.4571 -12.4571 -12.4441 -12.4441 -12.4131 -12.4131 -12.3965 -12.3965 -12.3919 -12.3919 -12.3905 -12.3905 -12.3288 -12.3288 -12.2963 -12.2963 -7.2667 -7.2667 -7.1337 -7.1337 -7.0945 -7.0945 -7.0827 -7.0827 -2.8535 -2.8535 -2.8336 -2.8336 -2.7789 -2.7789 -2.6817 -2.6817 -2.6514 -2.6514 -2.5616 -2.5616 -2.4786 -2.4786 -2.4492 -2.4492 -1.8461 -1.8461 -1.6449 -1.6449 -1.4272 -1.4272 -1.3190 -1.3190 -0.5356 -0.5356 -0.4944 -0.4944 -0.4074 -0.4074 -0.3923 -0.3923 -0.1700 -0.1700 -0.1467 -0.1467 -0.0449 -0.0449 -0.0162 -0.0162 0.1903 0.1903 0.2612 0.2612 0.3408 0.3408 0.4539 0.4539 0.5232 0.5232 0.6857 0.6857 0.7767 0.7767 0.8936 0.8936 1.0072 1.0072 1.0286 1.0286 1.1228 1.1228 1.2221 1.2221 1.3255 1.3255 1.3636 1.3636 1.4316 1.4316 1.4978 1.4978 4.9134 4.9134 5.1003 5.1003 5.1382 5.1382 5.3288 5.3288 5.3421 5.3421 5.3689 5.3689 5.3925 5.3925 5.5100 5.5100 5.8841 5.8841 6.0269 6.0269 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 = 0.4000-0.0000 0.2142 ( 20843 PWs) bands (ev): -13.7015 -13.7015 -13.6426 -13.6426 -13.6347 -13.6347 -13.6137 -13.6137 -12.4581 -12.4581 -12.4439 -12.4439 -12.4339 -12.4339 -12.4102 -12.4102 -12.3769 -12.3769 -12.3615 -12.3615 -12.3201 -12.3201 -12.3064 -12.3064 -7.2251 -7.2251 -7.1410 -7.1410 -7.1183 -7.1183 -7.1064 -7.1064 -2.8582 -2.8582 -2.8495 -2.8495 -2.7237 -2.7237 -2.6794 -2.6794 -2.5931 -2.5931 -2.5582 -2.5582 -2.4635 -2.4635 -2.4545 -2.4545 -1.7781 -1.7781 -1.6291 -1.6291 -1.5483 -1.5483 -1.4451 -1.4451 -0.5237 -0.5237 -0.4915 -0.4915 -0.4517 -0.4517 -0.3904 -0.3904 -0.2672 -0.2672 -0.1963 -0.1963 -0.1048 -0.1048 -0.0551 -0.0551 0.3118 0.3118 0.4032 0.4032 0.4547 0.4547 0.5161 0.5161 0.6161 0.6161 0.6834 0.6834 0.8103 0.8103 0.8577 0.8577 0.9691 0.9691 0.9833 0.9833 1.0739 1.0739 1.1625 1.1625 1.3034 1.3034 1.3931 1.3931 1.4431 1.4431 1.5235 1.5235 4.9328 4.9328 5.0355 5.0355 5.1083 5.1083 5.1363 5.1363 5.2941 5.2941 5.4179 5.4179 5.5756 5.5756 5.6274 5.6274 5.8962 5.8962 5.9469 5.9469 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 = 0.4000 0.2010-0.0000 ( 20851 PWs) bands (ev): -13.7214 -13.7214 -13.6683 -13.6683 -13.5977 -13.5977 -13.5972 -13.5972 -12.4462 -12.4462 -12.4416 -12.4416 -12.4179 -12.4179 -12.4000 -12.4000 -12.3982 -12.3982 -12.3904 -12.3904 -12.3277 -12.3277 -12.3026 -12.3026 -7.2483 -7.2483 -7.1584 -7.1584 -7.0852 -7.0852 -7.0774 -7.0774 -2.8267 -2.8267 -2.8074 -2.8074 -2.7622 -2.7622 -2.6810 -2.6810 -2.6379 -2.6379 -2.5710 -2.5710 -2.5111 -2.5111 -2.4685 -2.4685 -1.7969 -1.7969 -1.6426 -1.6426 -1.3963 -1.3963 -1.3075 -1.3075 -0.5601 -0.5601 -0.5048 -0.5048 -0.4308 -0.4308 -0.3813 -0.3813 -0.2459 -0.2459 -0.1528 -0.1528 -0.1168 -0.1168 -0.0995 -0.0995 0.2110 0.2110 0.2862 0.2862 0.3450 0.3450 0.4043 0.4043 0.5413 0.5413 0.6292 0.6292 0.7872 0.7872 0.8757 0.8757 0.9955 0.9955 1.0457 1.0457 1.1303 1.1303 1.2081 1.2081 1.3516 1.3516 1.4275 1.4275 1.4760 1.4760 1.5150 1.5150 4.9280 4.9280 5.1373 5.1373 5.1701 5.1701 5.3505 5.3505 5.3941 5.3941 5.4083 5.4083 5.4901 5.4901 5.5134 5.5134 5.7941 5.7942 5.9400 5.9406 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 = 0.4000 0.2010 0.2142 ( 20853 PWs) bands (ev): -13.6925 -13.6925 -13.6509 -13.6509 -13.6306 -13.6306 -13.6155 -13.6155 -12.4563 -12.4563 -12.4461 -12.4461 -12.4304 -12.4304 -12.4146 -12.4146 -12.3753 -12.3753 -12.3591 -12.3591 -12.3246 -12.3246 -12.3111 -12.3111 -7.2100 -7.2100 -7.1444 -7.1444 -7.1244 -7.1244 -7.1036 -7.1036 -2.8293 -2.8293 -2.8174 -2.8174 -2.6993 -2.6993 -2.6621 -2.6621 -2.6126 -2.6126 -2.5802 -2.5802 -2.4922 -2.4922 -2.4708 -2.4708 -1.7380 -1.7380 -1.6121 -1.6121 -1.5410 -1.5410 -1.4497 -1.4497 -0.5455 -0.5455 -0.4752 -0.4752 -0.4134 -0.4134 -0.3529 -0.3529 -0.2783 -0.2783 -0.2321 -0.2321 -0.1492 -0.1492 -0.0982 -0.0982 0.2594 0.2594 0.3507 0.3507 0.4144 0.4144 0.4553 0.4553 0.6203 0.6203 0.6468 0.6468 0.8054 0.8054 0.8401 0.8401 0.9600 0.9600 1.0019 1.0019 1.0706 1.0706 1.1333 1.1333 1.3726 1.3726 1.4480 1.4480 1.4950 1.4950 1.5426 1.5426 4.9795 4.9795 5.0997 5.0997 5.1507 5.1507 5.1835 5.1835 5.2784 5.2784 5.3814 5.3814 5.6188 5.6188 5.7198 5.7198 5.7605 5.7605 5.8346 5.8346 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 = 0.4000-0.4020 0.0000 ( 20834 PWs) bands (ev): -13.6949 -13.6949 -13.6949 -13.6949 -13.5961 -13.5961 -13.5961 -13.5961 -12.4320 -12.4320 -12.4319 -12.4319 -12.4205 -12.4205 -12.4205 -12.4205 -12.3958 -12.3958 -12.3958 -12.3958 -12.3172 -12.3172 -12.3172 -12.3172 -7.2046 -7.2046 -7.2046 -7.2046 -7.0759 -7.0759 -7.0759 -7.0759 -2.7857 -2.7857 -2.7856 -2.7856 -2.7218 -2.7218 -2.7218 -2.7218 -2.5944 -2.5944 -2.5944 -2.5944 -2.5195 -2.5195 -2.5195 -2.5195 -1.6920 -1.6920 -1.6920 -1.6920 -1.3351 -1.3351 -1.3351 -1.3351 -0.5223 -0.5223 -0.5223 -0.5223 -0.3884 -0.3884 -0.3884 -0.3884 -0.2842 -0.2842 -0.2842 -0.2842 -0.2080 -0.2080 -0.2079 -0.2079 0.2544 0.2544 0.2544 0.2544 0.3917 0.3917 0.3917 0.3917 0.5770 0.5770 0.5770 0.5770 0.8254 0.8254 0.8254 0.8254 1.0146 1.0146 1.0146 1.0146 1.1579 1.1579 1.1579 1.1579 1.4395 1.4395 1.4395 1.4395 1.5251 1.5251 1.5251 1.5251 5.0447 5.0447 5.0447 5.0447 5.2448 5.2448 5.2448 5.2448 5.5357 5.5357 5.5358 5.5358 5.5910 5.5910 5.5910 5.5911 5.7271 5.7271 5.7271 5.7271 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 = 0.4000-0.4020 0.2142 ( 20872 PWs) bands (ev): -13.6713 -13.6713 -13.6713 -13.6713 -13.6220 -13.6220 -13.6220 -13.6220 -12.4509 -12.4509 -12.4509 -12.4509 -12.4239 -12.4239 -12.4239 -12.4239 -12.3649 -12.3649 -12.3649 -12.3649 -12.3223 -12.3223 -12.3223 -12.3223 -7.1757 -7.1757 -7.1755 -7.1755 -7.1114 -7.1114 -7.1113 -7.1113 -2.7752 -2.7752 -2.7685 -2.7685 -2.7119 -2.7119 -2.6923 -2.6923 -2.5930 -2.5930 -2.5666 -2.5666 -2.5211 -2.5211 -2.5183 -2.5183 -1.6517 -1.6517 -1.6481 -1.6481 -1.4941 -1.4941 -1.4882 -1.4882 -0.4996 -0.4996 -0.4853 -0.4853 -0.3672 -0.3672 -0.3573 -0.3573 -0.2683 -0.2683 -0.2561 -0.2561 -0.1946 -0.1946 -0.1873 -0.1873 0.2283 0.2283 0.2364 0.2364 0.4007 0.4007 0.4095 0.4095 0.6255 0.6255 0.6405 0.6405 0.8109 0.8109 0.8109 0.8109 0.9689 0.9689 0.9961 0.9961 1.0849 1.0849 1.0915 1.0915 1.4783 1.4783 1.4902 1.4902 1.5297 1.5297 1.5342 1.5342 5.0870 5.0870 5.1039 5.1039 5.2038 5.2038 5.2193 5.2193 5.3891 5.3891 5.4052 5.4052 5.4902 5.4902 5.5046 5.5046 5.8754 5.8755 5.8787 5.8788 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 =-0.2000 0.2010-0.0000 ( 20861 PWs) bands (ev): -13.7883 -13.7883 -13.6718 -13.6718 -13.6149 -13.6149 -13.5985 -13.5985 -12.4908 -12.4908 -12.4249 -12.4249 -12.3949 -12.3949 -12.3723 -12.3723 -12.3603 -12.3603 -12.3362 -12.3362 -12.3096 -12.3096 -12.2789 -12.2789 -7.3448 -7.3448 -7.1634 -7.1634 -7.0819 -7.0819 -7.0265 -7.0265 -2.9381 -2.9381 -2.8243 -2.8243 -2.7775 -2.7775 -2.7536 -2.7536 -2.6802 -2.6802 -2.6396 -2.6396 -2.6036 -2.6036 -2.4688 -2.4688 -2.0010 -2.0010 -1.5716 -1.5716 -1.5005 -1.5005 -1.3194 -1.3194 -0.5747 -0.5747 -0.4855 -0.4855 -0.3570 -0.3570 -0.2411 -0.2411 -0.2145 -0.2145 -0.1195 -0.1195 -0.0621 -0.0621 0.0128 0.0128 0.2413 0.2413 0.3478 0.3478 0.4371 0.4371 0.4929 0.4929 0.5952 0.5952 0.6384 0.6384 0.6993 0.6993 0.8334 0.8334 0.9802 0.9802 1.0921 1.0921 1.1281 1.1281 1.2499 1.2499 1.3157 1.3157 1.4282 1.4282 1.5153 1.5153 1.5980 1.5980 4.9719 4.9719 5.1567 5.1567 5.2800 5.2800 5.3554 5.3554 5.3751 5.3751 5.5758 5.5758 5.6667 5.6667 5.7074 5.7074 5.7357 5.7357 5.9660 5.9660 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 =-0.2000 0.2010-0.2142 ( 20867 PWs) bands (ev): -13.7498 -13.7498 -13.6639 -13.6639 -13.6541 -13.6541 -13.6175 -13.6175 -12.4397 -12.4397 -12.4203 -12.4203 -12.3888 -12.3888 -12.3634 -12.3634 -12.3586 -12.3586 -12.3532 -12.3532 -12.3253 -12.3253 -12.3062 -12.3062 -7.2820 -7.2820 -7.1511 -7.1511 -7.1318 -7.1318 -7.0640 -7.0640 -2.8988 -2.8988 -2.8420 -2.8420 -2.7807 -2.7807 -2.7541 -2.7541 -2.6607 -2.6607 -2.6208 -2.6208 -2.5737 -2.5737 -2.4895 -2.4895 -1.9217 -1.9217 -1.7089 -1.7089 -1.5019 -1.5019 -1.4201 -1.4201 -0.4976 -0.4976 -0.3655 -0.3655 -0.3308 -0.3308 -0.2518 -0.2518 -0.1957 -0.1957 -0.1673 -0.1673 -0.0853 -0.0853 -0.0353 -0.0353 0.2763 0.2763 0.3563 0.3563 0.4354 0.4354 0.4774 0.4774 0.6080 0.6080 0.6594 0.6594 0.7625 0.7625 0.8425 0.8425 0.9290 0.9290 1.0153 1.0153 1.0526 1.0526 1.1837 1.1837 1.3346 1.3346 1.4223 1.4223 1.5908 1.5908 1.6432 1.6432 5.0721 5.0721 5.1146 5.1146 5.2252 5.2252 5.3752 5.3752 5.4241 5.4242 5.4980 5.4980 5.6723 5.6723 5.7086 5.7086 5.7807 5.7808 5.8505 5.8505 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 =-0.4000 0.2010 0.0000 ( 20851 PWs) bands (ev): -13.7214 -13.7214 -13.6683 -13.6683 -13.5977 -13.5977 -13.5971 -13.5971 -12.4462 -12.4462 -12.4416 -12.4416 -12.4179 -12.4179 -12.4000 -12.4000 -12.3982 -12.3982 -12.3904 -12.3904 -12.3277 -12.3277 -12.3026 -12.3026 -7.2483 -7.2483 -7.1584 -7.1584 -7.0852 -7.0852 -7.0774 -7.0774 -2.8267 -2.8267 -2.8074 -2.8074 -2.7622 -2.7622 -2.6810 -2.6810 -2.6380 -2.6380 -2.5710 -2.5710 -2.5111 -2.5111 -2.4685 -2.4685 -1.7969 -1.7969 -1.6426 -1.6426 -1.3963 -1.3963 -1.3075 -1.3075 -0.5601 -0.5601 -0.5048 -0.5048 -0.4308 -0.4308 -0.3813 -0.3813 -0.2459 -0.2459 -0.1528 -0.1528 -0.1168 -0.1168 -0.0995 -0.0995 0.2110 0.2110 0.2862 0.2862 0.3450 0.3450 0.4043 0.4043 0.5413 0.5413 0.6292 0.6292 0.7872 0.7872 0.8757 0.8757 0.9955 0.9955 1.0457 1.0457 1.1303 1.1303 1.2081 1.2081 1.3516 1.3516 1.4275 1.4275 1.4760 1.4760 1.5150 1.5150 4.9280 4.9280 5.1373 5.1373 5.1701 5.1701 5.3505 5.3505 5.3941 5.3941 5.4084 5.4084 5.4901 5.4901 5.5134 5.5134 5.7941 5.7942 5.9400 5.9402 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 =-0.4000 0.2010-0.2142 ( 20853 PWs) bands (ev): -13.6925 -13.6925 -13.6509 -13.6509 -13.6306 -13.6306 -13.6155 -13.6155 -12.4563 -12.4563 -12.4461 -12.4461 -12.4304 -12.4304 -12.4146 -12.4146 -12.3753 -12.3753 -12.3591 -12.3591 -12.3246 -12.3246 -12.3111 -12.3111 -7.2100 -7.2100 -7.1444 -7.1444 -7.1243 -7.1243 -7.1036 -7.1036 -2.8293 -2.8293 -2.8174 -2.8174 -2.6993 -2.6993 -2.6621 -2.6621 -2.6126 -2.6126 -2.5802 -2.5802 -2.4922 -2.4922 -2.4708 -2.4708 -1.7380 -1.7380 -1.6121 -1.6121 -1.5410 -1.5410 -1.4497 -1.4497 -0.5455 -0.5455 -0.4752 -0.4752 -0.4134 -0.4134 -0.3529 -0.3529 -0.2783 -0.2783 -0.2321 -0.2321 -0.1492 -0.1492 -0.0982 -0.0982 0.2594 0.2594 0.3507 0.3507 0.4144 0.4144 0.4553 0.4553 0.6203 0.6203 0.6468 0.6468 0.8054 0.8054 0.8401 0.8401 0.9600 0.9600 1.0019 1.0019 1.0706 1.0706 1.1333 1.1333 1.3726 1.3726 1.4480 1.4480 1.4950 1.4950 1.5426 1.5426 4.9795 4.9795 5.0997 5.0997 5.1507 5.1507 5.1835 5.1835 5.2784 5.2784 5.3814 5.3814 5.6188 5.6188 5.7198 5.7198 5.7604 5.7605 5.8346 5.8348 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 3.5639 ev ! total energy = -414.51604158 Ry Harris-Foulkes estimate = -414.51604158 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.92321833 Ry hartree contribution = 69.69127654 Ry xc contribution = -121.36557474 Ry ewald contribution = -299.91852505 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PBr3.save init_run : 6.27s CPU 6.46s WALL ( 1 calls) electrons : 217.52s CPU 219.33s WALL ( 1 calls) Called by init_run: wfcinit : 5.87s CPU 5.96s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 189.29s CPU 190.72s WALL ( 10 calls) sum_band : 27.22s CPU 27.49s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.11s WALL ( 10 calls) newd : 0.80s CPU 0.83s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.37s WALL ( 462 calls) cegterg : 185.06s CPU 186.30s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 220 calls) addusdens : 0.51s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 131.19s CPU 132.33s WALL ( 851 calls) s_psi : 7.34s CPU 7.33s WALL ( 851 calls) g_psi : 0.16s CPU 0.17s WALL ( 609 calls) cdiaghg : 30.32s CPU 30.39s WALL ( 807 calls) cegterg:over : 7.91s CPU 7.92s WALL ( 609 calls) cegterg:upda : 5.48s CPU 5.46s WALL ( 609 calls) cegterg:last : 2.36s CPU 2.35s WALL ( 220 calls) cdiaghg:chol : 1.11s CPU 1.13s WALL ( 807 calls) cdiaghg:inve : 0.93s CPU 0.90s WALL ( 807 calls) cdiaghg:para : 2.06s CPU 2.15s WALL ( 1614 calls) Called by h_psi: h_psi:vloc : 116.78s CPU 117.96s WALL ( 851 calls) h_psi:vnl : 14.08s CPU 14.05s WALL ( 851 calls) add_vuspsi : 6.32s CPU 6.32s WALL ( 851 calls) General routines calbec : 10.41s CPU 10.43s WALL ( 1071 calls) fft : 0.32s CPU 0.33s WALL ( 304 calls) ffts : 0.08s CPU 0.07s WALL ( 80 calls) fftw : 133.84s CPU 135.32s WALL ( 352436 calls) interpolate : 0.15s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 87.05s CPU 87.35s WALL ( 352820 calls) PWSCF : 3m58.25s CPU 4m 3.97s WALL This run was terminated on: 4:25:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=