Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:48 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 133 39 12 6288 1004 172 Max 134 40 13 6291 1034 174 Sum 4801 1429 437 226419 36743 6217 bravais-lattice index = 14 lattice parameter (alat) = 10.2497 a.u. unit-cell volume = 816.9023 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.249732 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.269990 celldm(5)= -0.269990 celldm(6)= -0.460021 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.460021 0.887908 0.000000 ) a(3) = ( -0.269990 -0.443954 0.854406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.518095 0.585202 ) b(2) = ( 0.000000 1.126243 0.585202 ) b(3) = ( 0.000000 0.000000 1.170403 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Sb 5.00 121.76000 Sb( 1.00) V 13.00 50.94150 V( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2699896 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4439541 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2699896 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4439541 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2340806), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4681613), wk = 0.0160000 k( 4) = ( 0.0000000 0.2252485 0.1170403), wk = 0.0320000 k( 5) = ( 0.0000000 0.2252485 0.3511209), wk = 0.0320000 k( 6) = ( 0.0000000 0.2252485 0.5852016), wk = 0.0160000 k( 7) = ( 0.0000000 0.4504970 0.2340806), wk = 0.0320000 k( 8) = ( 0.0000000 0.4504970 0.4681613), wk = 0.0320000 k( 9) = ( 0.0000000 0.4504970 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1036190 0.1170403), wk = 0.0320000 k( 11) = ( 0.2000000 0.1036190 0.3511209), wk = 0.0320000 k( 12) = ( 0.2000000 0.1036190 0.5852016), wk = 0.0160000 k( 13) = ( 0.2000000 0.3288675 0.2340806), wk = 0.0320000 k( 14) = ( 0.2000000 0.3288675 0.4681613), wk = 0.0320000 k( 15) = ( 0.2000000 0.3288675 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5541160 0.3511209), wk = 0.0320000 k( 17) = ( 0.2000000 0.5541160 0.5852016), wk = 0.0160000 k( 18) = ( 0.2000000 0.5541160 -0.1170403), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3468780 -0.1170403), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3468780 0.3511209), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3468780 -0.5852016), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1216295 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1216295 0.2340806), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1216295 0.4681613), wk = 0.0320000 k( 25) = ( 0.4000000 0.2072380 0.2340806), wk = 0.0320000 k( 26) = ( 0.4000000 0.2072380 0.4681613), wk = 0.0320000 k( 27) = ( 0.4000000 0.2072380 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4324865 0.3511209), wk = 0.0320000 k( 29) = ( 0.4000000 0.4324865 0.5852016), wk = 0.0160000 k( 30) = ( 0.4000000 0.4324865 -0.1170403), wk = 0.0320000 k( 31) = ( 0.4000000 0.6577350 0.4681613), wk = 0.0320000 k( 32) = ( 0.4000000 0.6577350 0.9363225), wk = 0.0320000 k( 33) = ( 0.4000000 0.6577350 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2432591 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2432591 0.2340806), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2432591 0.4681613), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0180105 0.1170403), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0180105 0.3511209), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0180105 0.5852016), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 226419 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 36743 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 264, 56) NL pseudopotentials 0.41 Mb ( 132, 204) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6289) G-vector shells 0.02 Mb ( 2820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 264, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.35 Mb ( 204, 2, 56) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 45.99584, renormalised to 46.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 46.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.3 secs total energy = -369.62215570 Ry Harris-Foulkes estimate = -370.89655788 Ry estimated scf accuracy < 1.52707783 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 5.3 total cpu time spent up to now is 21.7 secs total energy = -369.52788980 Ry Harris-Foulkes estimate = -374.20741643 Ry estimated scf accuracy < 16.81010296 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 5.0 total cpu time spent up to now is 31.7 secs total energy = -370.77300173 Ry Harris-Foulkes estimate = -370.79176982 Ry estimated scf accuracy < 0.47889780 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 1.4 total cpu time spent up to now is 36.9 secs total energy = -370.66382379 Ry Harris-Foulkes estimate = -370.77693454 Ry estimated scf accuracy < 0.37247523 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 4.4 total cpu time spent up to now is 44.1 secs total energy = -370.72285908 Ry Harris-Foulkes estimate = -370.77163028 Ry estimated scf accuracy < 0.27954868 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 49.6 secs total energy = -370.74119003 Ry Harris-Foulkes estimate = -370.74207578 Ry estimated scf accuracy < 0.01649073 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 5.2 total cpu time spent up to now is 57.8 secs total energy = -370.74832498 Ry Harris-Foulkes estimate = -370.74817800 Ry estimated scf accuracy < 0.00076419 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 5.1 total cpu time spent up to now is 66.1 secs total energy = -370.74828736 Ry Harris-Foulkes estimate = -370.74857212 Ry estimated scf accuracy < 0.00368044 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 1.4 total cpu time spent up to now is 71.4 secs total energy = -370.74801881 Ry Harris-Foulkes estimate = -370.74832198 Ry estimated scf accuracy < 0.00199422 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 3.8 total cpu time spent up to now is 78.0 secs total energy = -370.74818734 Ry Harris-Foulkes estimate = -370.74818896 Ry estimated scf accuracy < 0.00000462 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 5.6 total cpu time spent up to now is 87.7 secs total energy = -370.74819761 Ry Harris-Foulkes estimate = -370.74819488 Ry estimated scf accuracy < 0.00001271 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 3.9 total cpu time spent up to now is 94.5 secs total energy = -370.74819256 Ry Harris-Foulkes estimate = -370.74819891 Ry estimated scf accuracy < 0.00005501 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 4.1 total cpu time spent up to now is 101.4 secs total energy = -370.74819274 Ry Harris-Foulkes estimate = -370.74819428 Ry estimated scf accuracy < 0.00000879 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 3.5 total cpu time spent up to now is 107.7 secs total energy = -370.74819346 Ry Harris-Foulkes estimate = -370.74819345 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-11, avg # of iterations = 5.4 total cpu time spent up to now is 116.5 secs total energy = -370.74819351 Ry Harris-Foulkes estimate = -370.74819352 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 4.0 total cpu time spent up to now is 123.3 secs total energy = -370.74819352 Ry Harris-Foulkes estimate = -370.74819352 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 1.0 total cpu time spent up to now is 128.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4615 PWs) bands (ev): -52.9110 -52.9110 -52.8777 -52.8777 -27.3619 -27.3619 -27.2802 -27.2802 -26.5849 -26.5849 -26.4893 -26.4893 -26.4553 -26.4553 -26.4049 -26.4049 -1.8112 -1.8112 2.5970 2.5970 3.5622 3.5622 3.5657 3.5657 6.4035 6.4035 6.8309 6.8309 7.0799 7.0799 7.4230 7.4230 7.7998 7.7998 8.0601 8.0601 8.0626 8.0626 8.6285 8.6285 9.4983 9.4983 10.0141 10.0141 11.1970 11.1970 11.5579 11.5579 12.2637 12.2637 12.2977 12.2977 12.3761 12.3761 12.4030 12.4030 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2341 ( 4587 PWs) bands (ev): -52.9109 -52.9109 -52.8777 -52.8777 -27.3617 -27.3617 -27.2805 -27.2805 -26.5848 -26.5848 -26.4897 -26.4897 -26.4549 -26.4549 -26.4050 -26.4050 -1.5418 -1.5418 2.1833 2.1833 2.8750 2.8750 3.5952 3.5952 6.4729 6.4729 6.8697 6.8697 7.1072 7.1072 7.1989 7.1989 7.6360 7.6360 8.5198 8.5198 9.0740 9.0740 9.1523 9.1523 9.2986 9.2986 9.7693 9.7693 11.4603 11.4603 12.0277 12.0277 12.1823 12.1823 12.2699 12.2699 12.4059 12.4059 12.6049 12.6049 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 0.6894 0.6894 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 0.4682 ( 4598 PWs) bands (ev): -52.9110 -52.9110 -52.8778 -52.8778 -27.3615 -27.3615 -27.2808 -27.2808 -26.5845 -26.5845 -26.4904 -26.4904 -26.4543 -26.4543 -26.4050 -26.4050 -0.8236 -0.8236 0.9376 0.9376 2.3708 2.3708 3.6460 3.6460 6.4133 6.4133 6.9541 6.9541 7.2037 7.2037 7.3990 7.3990 8.2686 8.2686 8.4952 8.4952 8.6803 8.6803 9.1731 9.1731 10.0921 10.0921 10.2757 10.2757 11.4646 11.4646 11.7733 11.7733 12.0404 12.0404 12.3995 12.3995 12.8157 12.8157 13.1846 13.1846 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 0.6181 0.6181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2252 0.1170 ( 4605 PWs) bands (ev): -52.9078 -52.9078 -52.8809 -52.8809 -27.3516 -27.3516 -27.2857 -27.2857 -26.5706 -26.5706 -26.4861 -26.4861 -26.4586 -26.4586 -26.4248 -26.4248 -1.4860 -1.4860 2.2542 2.2542 2.9633 2.9633 3.2257 3.2257 6.0465 6.0465 6.1463 6.1463 7.0879 7.0879 8.0087 8.0087 8.3336 8.3336 8.5715 8.5715 8.8761 8.8761 9.3655 9.3655 9.5557 9.5557 10.0810 10.0810 11.5550 11.5550 11.5919 11.5919 12.0142 12.0142 12.0539 12.0539 12.6402 12.6402 12.6518 12.6518 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 0.0021 0.0021 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2252 0.3511 ( 4586 PWs) bands (ev): -52.9078 -52.9078 -52.8809 -52.8809 -27.3513 -27.3513 -27.2861 -27.2861 -26.5704 -26.5704 -26.4868 -26.4868 -26.4579 -26.4579 -26.4249 -26.4249 -0.9699 -0.9699 1.7085 1.7085 1.9980 1.9980 3.1789 3.1789 5.9950 5.9950 6.9467 6.9467 7.0411 7.0411 8.2596 8.2596 8.4368 8.4368 8.5051 8.5051 8.7718 8.7718 9.6860 9.6860 10.0110 10.0110 10.2883 10.2883 11.3408 11.3408 11.9404 11.9404 12.2075 12.2075 12.2548 12.2548 12.6420 12.6420 12.8147 12.8147 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2252 0.5852 ( 4574 PWs) bands (ev): -52.9078 -52.9078 -52.8810 -52.8810 -27.3512 -27.3512 -27.2863 -27.2863 -26.5703 -26.5703 -26.4872 -26.4872 -26.4575 -26.4575 -26.4249 -26.4249 -0.3374 -0.3374 0.8278 0.8278 1.6841 1.6841 3.1699 3.1699 6.2801 6.2801 6.8276 6.8276 7.5037 7.5037 8.2929 8.2929 8.5296 8.5296 8.6965 8.6965 9.0312 9.0312 9.2514 9.2514 9.8763 9.8763 10.3962 10.3962 11.1602 11.1602 11.7504 11.7504 12.2013 12.2013 12.4154 12.4154 12.4833 12.4833 12.7972 12.7972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4505 0.2341 ( 4591 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3273 -27.3273 -27.3023 -27.3023 -26.5302 -26.5302 -26.4776 -26.4776 -26.4744 -26.4744 -26.4671 -26.4671 -0.5418 -0.5418 0.8912 0.8912 2.5722 2.5722 2.7402 2.7402 5.6120 5.6120 5.6856 5.6856 7.7869 7.7869 8.5079 8.5079 8.5903 8.5903 9.4219 9.4219 9.6741 9.6741 9.8688 9.8688 10.2895 10.2895 10.7588 10.7588 11.4055 11.4055 11.6082 11.6082 11.7829 11.7829 11.9429 11.9429 12.6308 12.6308 12.8694 12.8694 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4505 0.4682 ( 4584 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3270 -27.3270 -27.3026 -27.3026 -26.5300 -26.5300 -26.4783 -26.4783 -26.4745 -26.4745 -26.4665 -26.4665 0.1300 0.1300 0.4367 0.4367 1.7802 1.7802 2.7133 2.7133 5.6395 5.6395 6.7289 6.7289 7.5965 7.5965 8.3450 8.3450 8.6962 8.6962 9.1358 9.1358 9.6931 9.6931 9.9561 9.9561 10.3260 10.3260 10.5425 10.5425 11.1455 11.1455 11.5347 11.5347 12.0850 12.0850 12.2939 12.2939 12.6207 12.6207 12.7385 12.7385 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 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4505 0.0000 ( 4587 PWs) bands (ev): -52.8996 -52.8996 -52.8892 -52.8892 -27.3275 -27.3275 -27.3021 -27.3021 -26.5303 -26.5303 -26.4772 -26.4772 -26.4743 -26.4743 -26.4675 -26.4675 -0.7980 -0.7980 1.4115 1.4115 2.4106 2.4106 2.6492 2.6492 5.6373 5.6373 6.8207 6.8207 6.9252 6.9252 7.5701 7.5701 9.2818 9.2818 9.4446 9.4446 9.6801 9.6801 9.8188 9.8188 9.9494 9.9494 10.7347 10.7347 11.2149 11.2149 11.4053 11.4053 11.8243 11.8243 11.9810 11.9810 12.6985 12.6985 12.8147 12.8147 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 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1036 0.1170 ( 4605 PWs) bands (ev): -52.9078 -52.9078 -52.8809 -52.8809 -27.3516 -27.3516 -27.2857 -27.2857 -26.5706 -26.5706 -26.4861 -26.4861 -26.4586 -26.4586 -26.4248 -26.4248 -1.4860 -1.4860 2.2542 2.2542 2.9633 2.9633 3.2257 3.2257 6.0465 6.0465 6.1463 6.1463 7.0879 7.0879 8.0087 8.0087 8.3336 8.3336 8.5715 8.5715 8.8761 8.8761 9.3655 9.3655 9.5557 9.5557 10.0810 10.0810 11.5550 11.5550 11.5919 11.5919 12.0142 12.0142 12.0539 12.0539 12.6402 12.6402 12.6518 12.6518 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 0.0021 0.0021 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1036 0.3511 ( 4586 PWs) bands (ev): -52.9078 -52.9078 -52.8809 -52.8809 -27.3513 -27.3513 -27.2861 -27.2861 -26.5704 -26.5704 -26.4868 -26.4868 -26.4579 -26.4579 -26.4249 -26.4249 -0.9699 -0.9699 1.7085 1.7085 1.9980 1.9980 3.1789 3.1789 5.9950 5.9950 6.9467 6.9467 7.0411 7.0411 8.2596 8.2596 8.4368 8.4368 8.5051 8.5051 8.7718 8.7718 9.6860 9.6860 10.0110 10.0110 10.2883 10.2883 11.3408 11.3408 11.9404 11.9404 12.2075 12.2075 12.2548 12.2548 12.6420 12.6420 12.8147 12.8147 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1036 0.5852 ( 4574 PWs) bands (ev): -52.9078 -52.9078 -52.8810 -52.8810 -27.3512 -27.3512 -27.2863 -27.2863 -26.5703 -26.5703 -26.4872 -26.4872 -26.4575 -26.4575 -26.4249 -26.4249 -0.3374 -0.3374 0.8278 0.8278 1.6841 1.6841 3.1699 3.1699 6.2801 6.2801 6.8276 6.8276 7.5037 7.5037 8.2929 8.2929 8.5296 8.5296 8.6965 8.6965 9.0312 9.0312 9.2514 9.2514 9.8763 9.8763 10.3962 10.3962 11.1602 11.1602 11.7504 11.7504 12.2013 12.2013 12.4154 12.4154 12.4833 12.4833 12.7972 12.7972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3289 0.2341 ( 4587 PWs) bands (ev): -52.8996 -52.8996 -52.8892 -52.8892 -27.3275 -27.3275 -27.3021 -27.3021 -26.5303 -26.5303 -26.4772 -26.4772 -26.4743 -26.4743 -26.4675 -26.4675 -0.7980 -0.7980 1.4115 1.4115 2.4106 2.4106 2.6492 2.6492 5.6373 5.6373 6.8207 6.8207 6.9252 6.9252 7.5701 7.5701 9.2818 9.2818 9.4446 9.4446 9.6801 9.6801 9.8188 9.8188 9.9494 9.9494 10.7347 10.7347 11.2149 11.2149 11.4053 11.4053 11.8243 11.8243 11.9810 11.9810 12.6985 12.6985 12.8147 12.8147 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 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3289 0.4682 ( 4572 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3272 -27.3272 -27.3024 -27.3024 -26.5302 -26.5302 -26.4780 -26.4780 -26.4743 -26.4743 -26.4669 -26.4669 -0.1228 -0.1228 0.9475 0.9475 1.6220 1.6220 2.1942 2.1942 7.0163 7.0163 7.1623 7.1623 7.4302 7.4302 8.4077 8.4077 8.7156 8.7156 9.0014 9.0014 9.3872 9.3872 9.5061 9.5061 9.7095 9.7095 10.4766 10.4766 11.0155 11.0155 11.1418 11.1418 12.3847 12.3847 12.5826 12.5826 12.7528 12.7528 12.8909 12.8909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3289 0.0000 ( 4632 PWs) bands (ev): -52.8996 -52.8996 -52.8892 -52.8892 -27.3277 -27.3277 -27.3018 -27.3018 -26.5304 -26.5304 -26.4768 -26.4768 -26.4743 -26.4743 -26.4679 -26.4679 -1.0564 -1.0564 2.0123 2.0123 2.5587 2.5587 2.5664 2.5664 5.6450 5.6450 6.8103 6.8103 6.8628 6.8628 7.0385 7.0385 8.3233 8.3233 9.8273 9.8273 9.8635 9.8635 10.0103 10.0103 10.0709 10.0709 10.5739 10.5739 11.2944 11.2944 11.3221 11.3221 11.6819 11.6819 11.7232 11.7232 12.4412 12.4412 12.8936 12.8936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5541 0.3511 ( 4584 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3270 -27.3270 -27.3026 -27.3026 -26.5300 -26.5300 -26.4783 -26.4783 -26.4745 -26.4745 -26.4665 -26.4665 0.1300 0.1300 0.4367 0.4367 1.7802 1.7802 2.7133 2.7133 5.6395 5.6395 6.7289 6.7289 7.5965 7.5965 8.3450 8.3450 8.6962 8.6962 9.1358 9.1358 9.6931 9.6931 9.9561 9.9561 10.3260 10.3260 10.5425 10.5425 11.1455 11.1455 11.5347 11.5347 12.0850 12.0850 12.2939 12.2939 12.6207 12.6207 12.7385 12.7385 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 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5541 0.5852 ( 4572 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3272 -27.3272 -27.3024 -27.3024 -26.5302 -26.5302 -26.4780 -26.4780 -26.4743 -26.4743 -26.4669 -26.4669 -0.1228 -0.1228 0.9475 0.9475 1.6220 1.6220 2.1942 2.1942 7.0163 7.0163 7.1623 7.1623 7.4302 7.4302 8.4077 8.4077 8.7156 8.7156 9.0014 9.0014 9.3872 9.3872 9.5061 9.5061 9.7095 9.7095 10.4766 10.4766 11.0155 11.0155 11.1418 11.1418 12.3847 12.3847 12.5826 12.5826 12.7528 12.7528 12.8909 12.8909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5541-0.1170 ( 4588 PWs) bands (ev): -52.8995 -52.8995 -52.8894 -52.8894 -27.3267 -27.3267 -27.3029 -27.3029 -26.5299 -26.5299 -26.4789 -26.4789 -26.4747 -26.4747 -26.4658 -26.4658 -0.0233 -0.0233 0.8183 0.8183 1.9958 1.9958 2.3534 2.3534 5.7438 5.7438 6.3218 6.3218 6.9377 6.9377 8.0413 8.0413 8.1914 8.1914 9.3644 9.3644 10.0866 10.0866 10.5448 10.5448 10.6060 10.6060 11.0620 11.0620 11.2152 11.2152 11.4341 11.4341 11.6864 11.6864 11.8749 11.8749 12.3993 12.3993 12.7241 12.7241 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 0.9382 0.9382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469-0.1170 ( 4586 PWs) bands (ev): -52.9078 -52.9078 -52.8809 -52.8809 -27.3513 -27.3513 -27.2861 -27.2861 -26.5704 -26.5704 -26.4868 -26.4868 -26.4579 -26.4579 -26.4249 -26.4249 -0.9699 -0.9699 1.7085 1.7085 1.9980 1.9980 3.1789 3.1789 5.9950 5.9950 6.9467 6.9467 7.0411 7.0411 8.2596 8.2596 8.4368 8.4368 8.5051 8.5051 8.7718 8.7718 9.6860 9.6860 10.0110 10.0110 10.2883 10.2883 11.3408 11.3408 11.9404 11.9404 12.2075 12.2075 12.2548 12.2548 12.6420 12.6420 12.8147 12.8147 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3469 0.3511 ( 4592 PWs) bands (ev): -52.9078 -52.9078 -52.8810 -52.8810 -27.3511 -27.3511 -27.2865 -27.2865 -26.5702 -26.5702 -26.4874 -26.4874 -26.4573 -26.4573 -26.4250 -26.4250 -0.4614 -0.4614 1.3881 1.3881 1.9003 1.9003 2.6081 2.6081 5.7549 5.7549 6.4179 6.4179 7.0033 7.0033 7.2892 7.2892 8.9738 8.9738 9.0565 9.0565 9.7727 9.7727 10.1857 10.1857 10.4101 10.4101 10.6247 10.6247 11.6632 11.6632 11.9011 11.9011 11.9262 11.9262 12.1353 12.1353 12.2755 12.2755 12.9109 12.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3469-0.5852 ( 4584 PWs) bands (ev): -52.9078 -52.9078 -52.8811 -52.8811 -27.3509 -27.3509 -27.2867 -27.2867 -26.5700 -26.5700 -26.4878 -26.4878 -26.4569 -26.4569 -26.4250 -26.4250 0.1777 0.1777 1.1803 1.1803 1.2064 1.2064 2.5540 2.5540 5.9675 5.9675 6.1227 6.1227 6.3724 6.3724 7.9466 7.9466 8.6705 8.6705 9.5445 9.5445 10.0686 10.0686 10.3027 10.3027 10.4321 10.4321 10.6549 10.6549 11.3399 11.3399 11.7252 11.7252 12.0507 12.0507 12.1571 12.1571 12.3769 12.3769 13.3070 13.3070 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1216 0.0000 ( 4587 PWs) bands (ev): -52.9109 -52.9109 -52.8777 -52.8777 -27.3617 -27.3617 -27.2805 -27.2805 -26.5848 -26.5848 -26.4897 -26.4897 -26.4549 -26.4549 -26.4050 -26.4050 -1.5418 -1.5418 2.1833 2.1833 2.8750 2.8750 3.5952 3.5952 6.4729 6.4729 6.8697 6.8697 7.1072 7.1072 7.1989 7.1989 7.6360 7.6360 8.5198 8.5198 9.0740 9.0740 9.1523 9.1523 9.2986 9.2986 9.7693 9.7693 11.4603 11.4603 12.0277 12.0277 12.1823 12.1823 12.2699 12.2699 12.4059 12.4059 12.6049 12.6049 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 0.6894 0.6894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1216 0.2341 ( 4594 PWs) bands (ev): -52.9110 -52.9110 -52.8778 -52.8778 -27.3616 -27.3616 -27.2807 -27.2807 -26.5846 -26.5846 -26.4902 -26.4902 -26.4545 -26.4545 -26.4050 -26.4050 -1.2750 -1.2750 2.0470 2.0470 2.6582 2.6582 3.1097 3.1097 5.9372 5.9372 6.1612 6.1612 7.3966 7.3966 8.1919 8.1919 8.4109 8.4109 8.5974 8.5974 8.6658 8.6658 9.2635 9.2635 9.5367 9.5367 10.0561 10.0561 11.8775 11.8775 11.9804 11.9804 12.0359 12.0359 12.2628 12.2628 12.3275 12.3275 12.5539 12.5539 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 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 = 0.2000-0.1216 0.4682 ( 4595 PWs) bands (ev): -52.9110 -52.9110 -52.8778 -52.8778 -27.3613 -27.3613 -27.2811 -27.2811 -26.5844 -26.5844 -26.4908 -26.4908 -26.4539 -26.4539 -26.4050 -26.4050 -0.5624 -0.5624 1.1291 1.1291 2.1280 2.1280 3.1068 3.1068 5.6000 5.6000 6.2296 6.2296 6.9925 6.9925 8.0562 8.0562 8.2557 8.2557 9.2398 9.2398 9.4590 9.4590 9.9214 9.9214 10.1565 10.1565 10.3523 10.3523 11.4545 11.4545 11.6641 11.6641 12.1801 12.1801 12.3184 12.3184 12.5535 12.5535 12.9996 12.9996 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 0.7723 0.7723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2072 0.2341 ( 4591 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3273 -27.3273 -27.3023 -27.3023 -26.5302 -26.5302 -26.4776 -26.4776 -26.4744 -26.4744 -26.4671 -26.4671 -0.5418 -0.5418 0.8912 0.8912 2.5722 2.5722 2.7402 2.7402 5.6120 5.6120 5.6856 5.6856 7.7869 7.7869 8.5079 8.5079 8.5903 8.5903 9.4219 9.4219 9.6741 9.6741 9.8688 9.8688 10.2895 10.2895 10.7588 10.7588 11.4055 11.4055 11.6082 11.6082 11.7829 11.7829 11.9429 11.9429 12.6308 12.6308 12.8694 12.8694 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2072 0.4682 ( 4584 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3270 -27.3270 -27.3026 -27.3026 -26.5300 -26.5300 -26.4783 -26.4783 -26.4745 -26.4745 -26.4665 -26.4665 0.1300 0.1300 0.4367 0.4367 1.7802 1.7802 2.7133 2.7133 5.6395 5.6395 6.7289 6.7289 7.5965 7.5965 8.3450 8.3450 8.6962 8.6962 9.1358 9.1358 9.6931 9.6931 9.9561 9.9561 10.3260 10.3260 10.5425 10.5425 11.1455 11.1455 11.5347 11.5347 12.0850 12.0850 12.2939 12.2939 12.6207 12.6207 12.7385 12.7385 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 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2072 0.0000 ( 4587 PWs) bands (ev): -52.8996 -52.8996 -52.8892 -52.8892 -27.3275 -27.3275 -27.3021 -27.3021 -26.5303 -26.5303 -26.4772 -26.4772 -26.4743 -26.4743 -26.4675 -26.4675 -0.7980 -0.7980 1.4115 1.4115 2.4106 2.4106 2.6492 2.6492 5.6373 5.6373 6.8207 6.8207 6.9252 6.9252 7.5701 7.5701 9.2818 9.2818 9.4446 9.4446 9.6801 9.6801 9.8188 9.8188 9.9494 9.9494 10.7347 10.7347 11.2149 11.2149 11.4053 11.4053 11.8243 11.8243 11.9810 11.9810 12.6985 12.6985 12.8147 12.8147 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 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4325 0.3511 ( 4584 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3270 -27.3270 -27.3026 -27.3026 -26.5300 -26.5300 -26.4783 -26.4783 -26.4745 -26.4745 -26.4665 -26.4665 0.1300 0.1300 0.4367 0.4367 1.7802 1.7802 2.7133 2.7133 5.6395 5.6395 6.7289 6.7289 7.5965 7.5965 8.3450 8.3450 8.6962 8.6962 9.1358 9.1358 9.6931 9.6931 9.9561 9.9561 10.3260 10.3260 10.5425 10.5425 11.1455 11.1455 11.5347 11.5347 12.0850 12.0850 12.2939 12.2939 12.6207 12.6207 12.7385 12.7385 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 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4325 0.5852 ( 4572 PWs) bands (ev): -52.8995 -52.8995 -52.8893 -52.8893 -27.3272 -27.3272 -27.3024 -27.3024 -26.5302 -26.5302 -26.4780 -26.4780 -26.4743 -26.4743 -26.4669 -26.4669 -0.1228 -0.1228 0.9475 0.9475 1.6220 1.6220 2.1942 2.1942 7.0163 7.0163 7.1623 7.1623 7.4302 7.4302 8.4077 8.4077 8.7156 8.7156 9.0014 9.0014 9.3872 9.3872 9.5061 9.5061 9.7095 9.7095 10.4766 10.4766 11.0155 11.0155 11.1418 11.1418 12.3847 12.3847 12.5826 12.5826 12.7528 12.7528 12.8909 12.8909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4325-0.1170 ( 4588 PWs) bands (ev): -52.8995 -52.8995 -52.8894 -52.8894 -27.3267 -27.3267 -27.3029 -27.3029 -26.5299 -26.5299 -26.4789 -26.4789 -26.4747 -26.4747 -26.4658 -26.4658 -0.0233 -0.0233 0.8183 0.8183 1.9958 1.9958 2.3534 2.3534 5.7438 5.7438 6.3218 6.3218 6.9377 6.9377 8.0413 8.0413 8.1914 8.1914 9.3644 9.3644 10.0866 10.0866 10.5448 10.5448 10.6060 10.6060 11.0620 11.0620 11.2152 11.2152 11.4341 11.4341 11.6864 11.6864 11.8749 11.8749 12.3993 12.3993 12.7241 12.7241 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 0.9382 0.9382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6577 0.4682 ( 4574 PWs) bands (ev): -52.9078 -52.9078 -52.8810 -52.8810 -27.3512 -27.3512 -27.2863 -27.2863 -26.5703 -26.5703 -26.4872 -26.4872 -26.4575 -26.4575 -26.4249 -26.4249 -0.3374 -0.3374 0.8278 0.8278 1.6841 1.6841 3.1699 3.1699 6.2801 6.2801 6.8276 6.8276 7.5037 7.5037 8.2929 8.2929 8.5296 8.5296 8.6965 8.6965 9.0312 9.0312 9.2514 9.2514 9.8763 9.8763 10.3962 10.3962 11.1602 11.1602 11.7504 11.7504 12.2013 12.2013 12.4154 12.4154 12.4833 12.4833 12.7972 12.7972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6577 0.9363 ( 4584 PWs) bands (ev): -52.9078 -52.9078 -52.8811 -52.8811 -27.3509 -27.3509 -27.2867 -27.2867 -26.5700 -26.5700 -26.4878 -26.4878 -26.4569 -26.4569 -26.4250 -26.4250 0.1777 0.1777 1.1803 1.1803 1.2064 1.2064 2.5540 2.5540 5.9675 5.9675 6.1227 6.1227 6.3724 6.3724 7.9466 7.9466 8.6705 8.6705 9.5445 9.5445 10.0686 10.0686 10.3027 10.3027 10.4321 10.4321 10.6549 10.6549 11.3399 11.3399 11.7252 11.7252 12.0507 12.0507 12.1571 12.1571 12.3769 12.3769 13.3070 13.3070 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6577-0.0000 ( 4584 PWs) bands (ev): -52.9078 -52.9078 -52.8811 -52.8811 -27.3507 -27.3507 -27.2869 -27.2869 -26.5699 -26.5699 -26.4882 -26.4882 -26.4565 -26.4565 -26.4251 -26.4251 0.9753 0.9753 1.0013 1.0013 1.4530 1.4530 1.4687 1.4687 5.2480 5.2480 5.9586 5.9586 7.4232 7.4232 7.7201 7.7201 7.8291 7.8291 10.1972 10.1972 10.3691 10.3691 10.4315 10.4315 10.5884 10.5884 11.3054 11.3054 11.4320 11.4320 11.4503 11.4503 11.6970 11.6970 12.1893 12.1893 12.1962 12.1962 13.0278 13.0278 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 0.9468 0.9468 0.8219 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2433-0.0000 ( 4598 PWs) bands (ev): -52.9110 -52.9110 -52.8778 -52.8778 -27.3615 -27.3615 -27.2808 -27.2808 -26.5845 -26.5845 -26.4904 -26.4904 -26.4543 -26.4543 -26.4050 -26.4050 -0.8236 -0.8236 0.9376 0.9376 2.3708 2.3708 3.6460 3.6460 6.4133 6.4133 6.9541 6.9541 7.2037 7.2037 7.3990 7.3990 8.2686 8.2686 8.4952 8.4952 8.6803 8.6803 9.1731 9.1731 10.0921 10.0921 10.2757 10.2757 11.4646 11.4646 11.7733 11.7733 12.0404 12.0404 12.3995 12.3995 12.8157 12.8157 13.1846 13.1846 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 0.6181 0.6181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2433 0.2341 ( 4595 PWs) bands (ev): -52.9110 -52.9110 -52.8778 -52.8778 -27.3613 -27.3613 -27.2811 -27.2811 -26.5844 -26.5844 -26.4908 -26.4908 -26.4539 -26.4539 -26.4050 -26.4050 -0.5624 -0.5624 1.1291 1.1291 2.1280 2.1280 3.1068 3.1068 5.6000 5.6000 6.2296 6.2296 6.9925 6.9925 8.0562 8.0562 8.2557 8.2557 9.2398 9.2398 9.4590 9.4590 9.9214 9.9214 10.1565 10.1565 10.3523 10.3523 11.4545 11.4545 11.6641 11.6641 12.1801 12.1801 12.3184 12.3184 12.5535 12.5535 12.9996 12.9996 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 0.7723 0.7723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2433 0.4682 ( 4584 PWs) bands (ev): -52.9109 -52.9109 -52.8779 -52.8779 -27.3610 -27.3610 -27.2814 -27.2814 -26.5841 -26.5841 -26.4915 -26.4915 -26.4533 -26.4533 -26.4051 -26.4051 0.1588 0.1588 1.4027 1.4027 1.8589 1.8589 1.8751 1.8751 5.0167 5.0167 5.4275 5.4275 7.2960 7.2960 7.8939 7.8939 8.9086 8.9086 9.6164 9.6164 10.1752 10.1752 10.2480 10.2480 10.3736 10.3736 10.9182 10.9182 11.4780 11.4780 11.8652 11.8652 11.9457 11.9457 12.5059 12.5059 12.6571 12.6571 13.3915 13.3915 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 0.3770 0.3770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0180 0.1170 ( 4586 PWs) bands (ev): -52.9078 -52.9078 -52.8809 -52.8809 -27.3513 -27.3513 -27.2861 -27.2861 -26.5704 -26.5704 -26.4868 -26.4868 -26.4579 -26.4579 -26.4249 -26.4249 -0.9699 -0.9699 1.7085 1.7085 1.9980 1.9980 3.1789 3.1789 5.9950 5.9950 6.9467 6.9467 7.0411 7.0411 8.2596 8.2596 8.4368 8.4368 8.5051 8.5051 8.7718 8.7718 9.6860 9.6860 10.0110 10.0110 10.2883 10.2883 11.3408 11.3408 11.9404 11.9404 12.2075 12.2075 12.2548 12.2548 12.6420 12.6420 12.8147 12.8147 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0180 0.3511 ( 4592 PWs) bands (ev): -52.9078 -52.9078 -52.8810 -52.8810 -27.3511 -27.3511 -27.2865 -27.2865 -26.5702 -26.5702 -26.4874 -26.4874 -26.4573 -26.4573 -26.4250 -26.4250 -0.4614 -0.4614 1.3881 1.3881 1.9003 1.9003 2.6081 2.6081 5.7549 5.7549 6.4179 6.4179 7.0033 7.0033 7.2892 7.2892 8.9738 8.9738 9.0565 9.0565 9.7727 9.7727 10.1857 10.1857 10.4101 10.4101 10.6247 10.6247 11.6632 11.6632 11.9011 11.9011 11.9262 11.9262 12.1353 12.1353 12.2755 12.2755 12.9109 12.9109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0180 0.5852 ( 4584 PWs) bands (ev): -52.9078 -52.9078 -52.8811 -52.8811 -27.3509 -27.3509 -27.2867 -27.2867 -26.5700 -26.5700 -26.4878 -26.4878 -26.4569 -26.4569 -26.4250 -26.4250 0.1777 0.1777 1.1803 1.1803 1.2064 1.2064 2.5540 2.5540 5.9675 5.9675 6.1227 6.1227 6.3724 6.3724 7.9466 7.9466 8.6705 8.6705 9.5445 9.5445 10.0686 10.0686 10.3027 10.3027 10.4321 10.4321 10.6549 10.6549 11.3399 11.3399 11.7252 11.7252 12.0507 12.0507 12.1571 12.1571 12.3769 12.3769 13.3070 13.3070 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4711 ev ! total energy = -370.74819351 Ry Harris-Foulkes estimate = -370.74819352 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.19792609 Ry hartree contribution = 107.89574786 Ry xc contribution = -90.05064325 Ry ewald contribution = -212.39509950 Ry smearing contrib. (-TS) = -0.00027254 Ry convergence has been achieved in 17 iterations Writing output data file VSb2.save init_run : 2.65s CPU 2.85s WALL ( 1 calls) electrons : 118.53s CPU 124.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.05s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 95.35s CPU 96.66s WALL ( 17 calls) sum_band : 19.54s CPU 21.31s WALL ( 17 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.28s CPU 0.27s WALL ( 18 calls) newd : 3.21s CPU 5.23s WALL ( 18 calls) mix_rho : 0.14s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.30s WALL ( 1365 calls) cegterg : 90.34s CPU 91.40s WALL ( 663 calls) Called by sum_band: sum_band:bec : 4.22s CPU 4.23s WALL ( 663 calls) addusdens : 2.23s CPU 3.89s WALL ( 17 calls) Called by *egterg: h_psi : 59.97s CPU 60.75s WALL ( 3177 calls) s_psi : 4.18s CPU 4.16s WALL ( 3177 calls) g_psi : 0.13s CPU 0.10s WALL ( 2475 calls) cdiaghg : 21.00s CPU 20.98s WALL ( 3138 calls) cegterg:over : 2.26s CPU 2.45s WALL ( 2475 calls) cegterg:upda : 2.15s CPU 2.24s WALL ( 2475 calls) cegterg:last : 0.64s CPU 0.65s WALL ( 667 calls) cdiaghg:chol : 1.40s CPU 1.24s WALL ( 3138 calls) cdiaghg:inve : 0.79s CPU 0.78s WALL ( 3138 calls) cdiaghg:para : 1.13s CPU 1.27s WALL ( 6276 calls) Called by h_psi: h_psi:vloc : 50.60s CPU 51.42s WALL ( 3177 calls) h_psi:vnl : 9.26s CPU 9.19s WALL ( 3177 calls) add_vuspsi : 4.92s CPU 4.89s WALL ( 3177 calls) General routines calbec : 5.81s CPU 5.77s WALL ( 3840 calls) fft : 0.58s CPU 0.57s WALL ( 542 calls) ffts : 0.03s CPU 0.03s WALL ( 140 calls) fftw : 52.46s CPU 53.00s WALL ( 486852 calls) interpolate : 0.18s CPU 0.19s WALL ( 140 calls) Parallel routines fft_scatter : 17.54s CPU 17.95s WALL ( 487534 calls) PWSCF : 2m 4.79s CPU 2m12.77s WALL This run was terminated on: 21:14: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=