Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:11 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 144 58 17 5718 1449 239 Max 145 59 18 5721 1470 242 Sum 5207 2107 629 205921 52571 8629 bravais-lattice index = 14 lattice parameter (alat) = 16.7138 a.u. unit-cell volume = 1247.7886 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 16.713775 celldm(2)= 1.000000 celldm(3)= 0.521564 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.858747 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.858747 0.512401 0.000000 ) a(3) = ( 0.000000 0.000000 0.521564 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.675928 -0.000000 ) b(2) = ( 0.000000 1.951598 -0.000000 ) b(3) = ( 0.000000 0.000000 1.917310 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Bi 15.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 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 =( 0.0000000 ) ( 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 ) ( 0.2607821 ) 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 ) ( 0.2607821 ) 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 0.3834619), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7669239), wk = 0.0160000 k( 4) = ( 0.0000000 0.3903196 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.3903196 0.3834619), wk = 0.0320000 k( 6) = ( 0.0000000 0.3903196 0.7669239), wk = 0.0320000 k( 7) = ( 0.0000000 0.7806392 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.7806392 0.3834619), wk = 0.0320000 k( 9) = ( 0.0000000 0.7806392 0.7669239), wk = 0.0320000 k( 10) = ( 0.2000000 0.3351856 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.3351856 0.3834619), wk = 0.0320000 k( 12) = ( 0.2000000 0.3351856 0.7669239), wk = 0.0320000 k( 13) = ( 0.2000000 0.7255052 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.7255052 0.3834619), wk = 0.0320000 k( 15) = ( 0.2000000 0.7255052 0.7669239), wk = 0.0320000 k( 16) = ( 0.2000000 1.1158248 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 1.1158248 0.3834619), wk = 0.0320000 k( 18) = ( 0.2000000 1.1158248 0.7669239), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4454536 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4454536 0.3834619), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4454536 0.7669239), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0551340 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0551340 0.3834619), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0551340 0.7669239), wk = 0.0320000 k( 25) = ( 0.4000000 0.6703712 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.6703712 0.3834619), wk = 0.0320000 k( 27) = ( 0.4000000 0.6703712 0.7669239), wk = 0.0320000 k( 28) = ( 0.4000000 1.0606908 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 1.0606908 0.3834619), wk = 0.0320000 k( 30) = ( 0.4000000 1.0606908 0.7669239), wk = 0.0320000 k( 31) = ( 0.4000000 1.4510104 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 1.4510104 0.3834619), wk = 0.0320000 k( 33) = ( 0.4000000 1.4510104 0.7669239), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1102680 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1102680 0.3834619), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1102680 0.7669239), wk = 0.0320000 k( 37) = ( 0.4000000 0.2800516 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.2800516 0.3834619), wk = 0.0320000 k( 39) = ( 0.4000000 0.2800516 0.7669239), wk = 0.0320000 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 = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 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 = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 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 = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 205921 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 52571 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 380, 96) NL pseudopotentials 0.59 Mb ( 190, 204) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.04 Mb ( 5721) G-vector shells 0.02 Mb ( 2905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.23 Mb ( 380, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.60 Mb ( 204, 2, 96) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 79.98686, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.98E-05, avg # of iterations = 8.2 total cpu time spent up to now is 70.4 secs total energy = -769.52204370 Ry Harris-Foulkes estimate = -769.56875305 Ry estimated scf accuracy < 0.06957514 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 5.4 total cpu time spent up to now is 98.3 secs total energy = -769.54040219 Ry Harris-Foulkes estimate = -769.56482631 Ry estimated scf accuracy < 0.04520533 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-05, avg # of iterations = 4.9 total cpu time spent up to now is 119.0 secs total energy = -769.54797883 Ry Harris-Foulkes estimate = -769.55222796 Ry estimated scf accuracy < 0.00971295 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 5.8 total cpu time spent up to now is 142.1 secs total energy = -769.55054916 Ry Harris-Foulkes estimate = -769.55147742 Ry estimated scf accuracy < 0.00346629 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 2.4 total cpu time spent up to now is 158.5 secs total energy = -769.55102733 Ry Harris-Foulkes estimate = -769.55103989 Ry estimated scf accuracy < 0.00003358 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 5.4 total cpu time spent up to now is 183.9 secs total energy = -769.55106756 Ry Harris-Foulkes estimate = -769.55107102 Ry estimated scf accuracy < 0.00001142 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 199.6 secs total energy = -769.55106857 Ry Harris-Foulkes estimate = -769.55106877 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 4.5 total cpu time spent up to now is 222.2 secs total energy = -769.55106908 Ry Harris-Foulkes estimate = -769.55106921 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 1.1 total cpu time spent up to now is 237.5 secs total energy = -769.55106904 Ry Harris-Foulkes estimate = -769.55106910 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 3.8 total cpu time spent up to now is 257.5 secs total energy = -769.55106908 Ry Harris-Foulkes estimate = -769.55106914 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 3.1 total cpu time spent up to now is 274.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6597 PWs) bands (ev): -31.2633 -31.2633 -31.2618 -31.2618 -13.9599 -13.9599 -13.9011 -13.9011 -13.8614 -13.8614 -13.8521 -13.8521 -13.6067 -13.6067 -13.5431 -13.5431 -13.5274 -13.5274 -13.5189 -13.5189 -12.5408 -12.5408 -12.5358 -12.5358 -12.1708 -12.1708 -12.1604 -12.1604 -12.1596 -12.1596 -12.1440 -12.1440 -11.0427 -11.0427 -10.9820 -10.9820 -10.9050 -10.9050 -10.8568 -10.8568 -10.8489 -10.8489 -10.8381 -10.8381 -10.6928 -10.6928 -10.6338 -10.6338 -10.5719 -10.5719 -10.5040 -10.5040 -10.5002 -10.5002 -10.4782 -10.4782 -2.0970 -2.0970 -1.2674 -1.2674 0.7355 0.7355 2.0394 2.0394 6.7945 6.7945 6.9006 6.9006 7.1417 7.1417 8.0614 8.0614 8.3146 8.3146 8.7912 8.7912 9.9245 9.9245 10.5145 10.5145 11.2626 11.2626 11.4650 11.4650 11.6871 11.6871 12.2898 12.2898 12.4613 12.4613 12.9049 12.9049 13.0362 13.0362 13.2559 13.2559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3835 ( 6599 PWs) bands (ev): -31.2630 -31.2630 -31.2617 -31.2617 -13.9551 -13.9551 -13.9088 -13.9088 -13.8584 -13.8584 -13.8524 -13.8524 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5193 -13.5193 -12.5427 -12.5427 -12.5382 -12.5382 -12.1692 -12.1692 -12.1644 -12.1644 -12.1603 -12.1603 -12.1490 -12.1490 -11.0347 -11.0347 -10.9792 -10.9792 -10.9067 -10.9067 -10.8646 -10.8646 -10.8492 -10.8492 -10.8330 -10.8330 -10.6762 -10.6762 -10.6215 -10.6215 -10.5648 -10.5648 -10.5118 -10.5118 -10.5095 -10.5095 -10.5013 -10.5013 -1.8396 -1.8396 -1.0429 -1.0429 0.5781 0.5781 1.4993 1.4993 5.9122 5.9122 7.0974 7.0974 7.5530 7.5530 8.1991 8.1991 8.5114 8.5114 8.6856 8.6856 9.6457 9.6457 10.6716 10.6716 10.8966 10.8966 11.3103 11.3103 11.6663 11.6663 12.1470 12.1470 12.5641 12.5641 12.8154 12.8154 13.0093 13.0093 13.1671 13.1671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7669 ( 6555 PWs) bands (ev): -31.2623 -31.2623 -31.2618 -31.2618 -13.9423 -13.9423 -13.9252 -13.9252 -13.8547 -13.8547 -13.8530 -13.8530 -13.5801 -13.5801 -13.5604 -13.5604 -13.5234 -13.5234 -13.5208 -13.5208 -12.5450 -12.5450 -12.5430 -12.5430 -12.1675 -12.1675 -12.1654 -12.1654 -12.1643 -12.1643 -12.1581 -12.1581 -11.0119 -11.0119 -10.9867 -10.9867 -10.9025 -10.9025 -10.8854 -10.8854 -10.8394 -10.8394 -10.8316 -10.8316 -10.6307 -10.6307 -10.5951 -10.5951 -10.5529 -10.5529 -10.5486 -10.5486 -10.5395 -10.5395 -10.5251 -10.5251 -1.1113 -1.1113 -0.4101 -0.4101 -0.1126 -0.1126 0.4907 0.4907 5.6257 5.6257 6.4122 6.4122 8.0296 8.0296 8.6356 8.6356 8.6616 8.6616 9.0153 9.0153 9.8368 9.8368 10.2137 10.2137 10.5624 10.5624 10.7108 10.7108 11.0892 11.0892 11.6801 11.6801 12.1824 12.1825 12.8100 12.8100 12.9506 12.9506 13.3516 13.3517 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 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 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 0.3903-0.0000 ( 6596 PWs) bands (ev): -31.2631 -31.2631 -31.2616 -31.2616 -13.9601 -13.9601 -13.9018 -13.9018 -13.8614 -13.8614 -13.8529 -13.8529 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5194 -13.5194 -12.5443 -12.5443 -12.5367 -12.5367 -12.1718 -12.1718 -12.1646 -12.1646 -12.1599 -12.1599 -12.1456 -12.1456 -11.0425 -11.0425 -10.9799 -10.9799 -10.9024 -10.9024 -10.8552 -10.8552 -10.8479 -10.8479 -10.8366 -10.8366 -10.6761 -10.6761 -10.6217 -10.6217 -10.5649 -10.5649 -10.5121 -10.5121 -10.5100 -10.5100 -10.5009 -10.5009 -1.9200 -1.9200 -1.1587 -1.1587 0.8421 0.8421 1.4752 1.4752 6.7495 6.7495 6.9767 6.9767 7.2847 7.2847 7.4259 7.4259 8.6076 8.6076 8.9027 8.9027 9.7901 9.7901 10.2697 10.2697 10.5770 10.5770 10.9887 10.9887 11.8399 11.8399 12.4023 12.4023 12.6244 12.6244 12.9564 12.9564 13.0680 13.0680 13.3284 13.3285 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 0.7276 0.7276 0.0000 0.0000 0.0000 0.0000 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 0.3903 0.3835 ( 6569 PWs) bands (ev): -31.2628 -31.2628 -31.2616 -31.2616 -13.9552 -13.9552 -13.9093 -13.9093 -13.8579 -13.8579 -13.8525 -13.8525 -13.5940 -13.5940 -13.5527 -13.5527 -13.5245 -13.5245 -13.5183 -13.5183 -12.5449 -12.5449 -12.5392 -12.5392 -12.1705 -12.1705 -12.1661 -12.1661 -12.1619 -12.1619 -12.1495 -12.1495 -11.0342 -11.0342 -10.9785 -10.9785 -10.9056 -10.9056 -10.8651 -10.8651 -10.8480 -10.8480 -10.8314 -10.8314 -10.6667 -10.6667 -10.6144 -10.6144 -10.5567 -10.5567 -10.5350 -10.5350 -10.5187 -10.5187 -10.4958 -10.4958 -1.6727 -1.6727 -0.9409 -0.9409 0.6650 0.6650 1.1845 1.1845 6.0622 6.0622 6.6149 6.6149 7.1972 7.1972 7.6796 7.6796 8.5202 8.5202 9.3152 9.3152 9.7170 9.7170 9.9730 9.9730 10.2281 10.2281 11.0528 11.0528 11.7761 11.7761 12.5505 12.5505 12.9027 12.9027 13.2150 13.2150 13.4327 13.4328 13.4697 13.4698 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 0.9828 0.9828 0.0000 0.0000 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 0.3903 0.7669 ( 6558 PWs) bands (ev): -31.2622 -31.2622 -31.2617 -31.2617 -13.9422 -13.9422 -13.9252 -13.9252 -13.8535 -13.8535 -13.8521 -13.8521 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5462 -12.5462 -12.5431 -12.5431 -12.1704 -12.1704 -12.1682 -12.1682 -12.1629 -12.1629 -12.1566 -12.1566 -11.0119 -11.0119 -10.9869 -10.9869 -10.9043 -10.9043 -10.8865 -10.8865 -10.8394 -10.8394 -10.8309 -10.8309 -10.6398 -10.6398 -10.6097 -10.6097 -10.5610 -10.5610 -10.5501 -10.5501 -10.5233 -10.5233 -10.5056 -10.5056 -0.9787 -0.9787 -0.3452 -0.3452 -0.0205 -0.0205 0.4736 0.4736 5.8321 5.8321 6.4239 6.4239 6.8644 6.8644 7.7288 7.7288 8.0920 8.0920 8.6505 8.6505 9.4043 9.4043 9.7551 9.7551 11.0124 11.0124 11.4476 11.4476 11.9221 11.9221 12.6953 12.6953 12.8448 12.8448 13.0834 13.0834 13.4676 13.4677 13.6333 13.6333 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 0.0000 0.0000 0.0000 0.0000 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 0.7806-0.0000 ( 6557 PWs) bands (ev): -31.2629 -31.2629 -31.2614 -31.2614 -13.9606 -13.9606 -13.9030 -13.9030 -13.8613 -13.8613 -13.8540 -13.8540 -13.5801 -13.5801 -13.5604 -13.5604 -13.5235 -13.5235 -13.5209 -13.5209 -12.5491 -12.5491 -12.5389 -12.5389 -12.1743 -12.1743 -12.1713 -12.1713 -12.1590 -12.1590 -12.1481 -12.1481 -11.0421 -11.0421 -10.9767 -10.9767 -10.8982 -10.8982 -10.8523 -10.8523 -10.8473 -10.8473 -10.8337 -10.8337 -10.6305 -10.6305 -10.5953 -10.5953 -10.5528 -10.5528 -10.5476 -10.5476 -10.5414 -10.5414 -10.5257 -10.5257 -1.6244 -1.6244 -0.6892 -0.6892 0.2841 0.2841 1.1103 1.1103 6.0046 6.0046 6.7378 6.7378 7.6186 7.6186 7.9919 7.9919 8.6480 8.6480 9.1923 9.1923 9.5800 9.5800 9.8966 9.8966 10.2809 10.2809 10.6781 10.6781 11.1779 11.1779 11.4494 11.4494 12.8317 12.8317 12.9387 12.9387 13.2892 13.2892 13.5895 13.5896 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 0.5404 0.5404 0.0000 0.0000 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 0.7806 0.3835 ( 6563 PWs) bands (ev): -31.2626 -31.2626 -31.2614 -31.2614 -13.9554 -13.9554 -13.9101 -13.9101 -13.8574 -13.8574 -13.8523 -13.8523 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5490 -12.5490 -12.5404 -12.5404 -12.1753 -12.1753 -12.1701 -12.1701 -12.1607 -12.1607 -12.1504 -12.1504 -11.0336 -11.0336 -10.9773 -10.9773 -10.9038 -10.9038 -10.8659 -10.8659 -10.8463 -10.8463 -10.8286 -10.8286 -10.6397 -10.6397 -10.6098 -10.6098 -10.5610 -10.5610 -10.5500 -10.5500 -10.5239 -10.5239 -10.5059 -10.5059 -1.3999 -1.3999 -0.5050 -0.5050 0.3403 0.3403 0.8452 0.8452 6.1246 6.1246 6.5289 6.5289 6.8049 6.8049 7.3047 7.3047 8.0496 8.0496 8.7459 8.7459 9.2238 9.2238 9.5865 9.5865 11.0669 11.0669 11.4644 11.4644 11.8333 11.8333 12.6564 12.6564 13.0071 13.0071 13.2330 13.2330 13.4823 13.4823 13.6985 13.6985 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 0.0000 0.0000 0.0000 0.0000 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 0.7806 0.7669 ( 6565 PWs) bands (ev): -31.2620 -31.2620 -31.2615 -31.2615 -13.9419 -13.9419 -13.9252 -13.9252 -13.8520 -13.8520 -13.8501 -13.8501 -13.5811 -13.5811 -13.5752 -13.5752 -13.5166 -13.5166 -13.5148 -13.5148 -12.5478 -12.5478 -12.5440 -12.5440 -12.1752 -12.1752 -12.1726 -12.1726 -12.1598 -12.1598 -12.1550 -12.1550 -11.0118 -11.0118 -10.9872 -10.9872 -10.9079 -10.9079 -10.8878 -10.8878 -10.8395 -10.8395 -10.8299 -10.8299 -10.6464 -10.6464 -10.6350 -10.6350 -10.5596 -10.5596 -10.5543 -10.5543 -10.4988 -10.4988 -10.4910 -10.4910 -0.7712 -0.7712 -0.0833 -0.0833 0.1287 0.1287 0.3225 0.3225 5.7436 5.7436 6.0621 6.0621 6.4139 6.4139 6.8876 6.8876 7.6257 7.6257 8.0551 8.0551 8.9976 8.9976 9.3022 9.3022 11.6353 11.6353 11.7920 11.7920 12.6898 12.6898 13.1176 13.1176 13.3587 13.3587 13.5124 13.5124 13.5973 13.5973 13.7165 13.7165 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 0.0000 0.0000 0.0000 0.0000 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 0.3352-0.0000 ( 6596 PWs) bands (ev): -31.2631 -31.2631 -31.2616 -31.2616 -13.9601 -13.9601 -13.9018 -13.9018 -13.8614 -13.8614 -13.8529 -13.8529 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5194 -13.5194 -12.5443 -12.5443 -12.5367 -12.5367 -12.1718 -12.1718 -12.1646 -12.1646 -12.1599 -12.1599 -12.1456 -12.1456 -11.0425 -11.0425 -10.9799 -10.9799 -10.9024 -10.9024 -10.8552 -10.8552 -10.8479 -10.8479 -10.8366 -10.8366 -10.6761 -10.6761 -10.6217 -10.6217 -10.5649 -10.5649 -10.5121 -10.5121 -10.5100 -10.5100 -10.5009 -10.5009 -1.9200 -1.9200 -1.1587 -1.1587 0.8421 0.8421 1.4752 1.4752 6.7495 6.7495 6.9767 6.9767 7.2847 7.2847 7.4259 7.4259 8.6076 8.6076 8.9027 8.9027 9.7901 9.7901 10.2697 10.2697 10.5770 10.5770 10.9887 10.9887 11.8399 11.8399 12.4023 12.4023 12.6244 12.6244 12.9564 12.9564 13.0680 13.0680 13.3285 13.3285 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 0.7276 0.7276 0.0000 0.0000 0.0000 0.0000 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 0.3352 0.3835 ( 6569 PWs) bands (ev): -31.2628 -31.2628 -31.2616 -31.2616 -13.9552 -13.9552 -13.9093 -13.9093 -13.8579 -13.8579 -13.8525 -13.8525 -13.5940 -13.5940 -13.5527 -13.5527 -13.5245 -13.5245 -13.5183 -13.5183 -12.5449 -12.5449 -12.5392 -12.5392 -12.1705 -12.1705 -12.1661 -12.1661 -12.1619 -12.1619 -12.1495 -12.1495 -11.0342 -11.0342 -10.9785 -10.9785 -10.9056 -10.9056 -10.8651 -10.8651 -10.8480 -10.8480 -10.8314 -10.8314 -10.6667 -10.6667 -10.6144 -10.6144 -10.5567 -10.5567 -10.5350 -10.5350 -10.5187 -10.5187 -10.4958 -10.4958 -1.6727 -1.6727 -0.9409 -0.9409 0.6650 0.6650 1.1845 1.1845 6.0622 6.0622 6.6149 6.6149 7.1972 7.1972 7.6796 7.6796 8.5202 8.5202 9.3152 9.3152 9.7170 9.7170 9.9730 9.9730 10.2281 10.2281 11.0528 11.0528 11.7761 11.7761 12.5505 12.5505 12.9027 12.9027 13.2150 13.2150 13.4327 13.4328 13.4697 13.4698 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 0.9828 0.9828 0.0000 0.0000 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 0.3352 0.7669 ( 6558 PWs) bands (ev): -31.2622 -31.2622 -31.2617 -31.2617 -13.9422 -13.9422 -13.9252 -13.9252 -13.8535 -13.8535 -13.8521 -13.8521 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5462 -12.5462 -12.5431 -12.5431 -12.1704 -12.1704 -12.1682 -12.1682 -12.1629 -12.1629 -12.1566 -12.1566 -11.0119 -11.0119 -10.9869 -10.9869 -10.9043 -10.9043 -10.8865 -10.8865 -10.8394 -10.8394 -10.8309 -10.8309 -10.6398 -10.6398 -10.6097 -10.6097 -10.5610 -10.5610 -10.5501 -10.5501 -10.5233 -10.5233 -10.5056 -10.5056 -0.9787 -0.9787 -0.3452 -0.3452 -0.0205 -0.0205 0.4736 0.4736 5.8321 5.8321 6.4239 6.4239 6.8644 6.8644 7.7288 7.7288 8.0920 8.0920 8.6505 8.6505 9.4043 9.4043 9.7551 9.7551 11.0124 11.0124 11.4476 11.4476 11.9221 11.9221 12.6953 12.6953 12.8448 12.8448 13.0834 13.0834 13.4676 13.4676 13.6333 13.6333 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 0.0000 0.0000 0.0000 0.0000 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 0.7255-0.0000 ( 6561 PWs) bands (ev): -31.2629 -31.2629 -31.2614 -31.2614 -13.9606 -13.9606 -13.9030 -13.9030 -13.8613 -13.8613 -13.8540 -13.8540 -13.5801 -13.5801 -13.5604 -13.5604 -13.5235 -13.5235 -13.5209 -13.5209 -12.5488 -12.5488 -12.5393 -12.5393 -12.1744 -12.1744 -12.1711 -12.1711 -12.1593 -12.1593 -12.1479 -12.1479 -11.0421 -11.0421 -10.9767 -10.9767 -10.8982 -10.8982 -10.8524 -10.8524 -10.8472 -10.8472 -10.8336 -10.8336 -10.6305 -10.6305 -10.5953 -10.5953 -10.5528 -10.5528 -10.5476 -10.5476 -10.5415 -10.5415 -10.5257 -10.5257 -1.6421 -1.6421 -0.6347 -0.6347 0.2522 0.2522 1.0914 1.0914 6.0238 6.0238 6.8555 6.8555 7.4643 7.4643 8.1218 8.1218 8.5401 8.5401 9.2785 9.2785 9.6123 9.6123 9.9575 9.9575 10.2185 10.2185 10.4005 10.4005 11.0277 11.0277 11.5181 11.5181 12.9119 12.9119 12.9927 12.9927 13.5862 13.5862 13.7328 13.7328 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 0.9914 0.9914 0.0002 0.0002 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 0.7255 0.3835 ( 6573 PWs) bands (ev): -31.2626 -31.2626 -31.2614 -31.2614 -13.9554 -13.9554 -13.9101 -13.9101 -13.8574 -13.8574 -13.8523 -13.8523 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5487 -12.5487 -12.5408 -12.5408 -12.1751 -12.1751 -12.1699 -12.1699 -12.1610 -12.1610 -12.1505 -12.1505 -11.0336 -11.0336 -10.9773 -10.9773 -10.9038 -10.9038 -10.8659 -10.8659 -10.8463 -10.8463 -10.8286 -10.8286 -10.6397 -10.6397 -10.6098 -10.6098 -10.5610 -10.5610 -10.5500 -10.5500 -10.5239 -10.5239 -10.5059 -10.5059 -1.4165 -1.4165 -0.4533 -0.4533 0.3125 0.3125 0.8290 0.8290 6.1768 6.1768 6.5038 6.5038 6.8277 6.8277 7.2520 7.2520 8.1389 8.1389 8.7709 8.7709 9.0886 9.0886 9.5785 9.5785 11.0983 11.0983 11.4256 11.4256 11.7281 11.7281 12.7096 12.7096 12.9341 12.9341 13.2358 13.2358 13.5940 13.5940 13.9380 13.9380 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 0.0000 0.0000 0.0000 0.0000 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 0.7255 0.7669 ( 6562 PWs) bands (ev): -31.2620 -31.2620 -31.2615 -31.2615 -13.9419 -13.9419 -13.9252 -13.9252 -13.8520 -13.8520 -13.8501 -13.8501 -13.5811 -13.5811 -13.5752 -13.5752 -13.5166 -13.5166 -13.5149 -13.5149 -12.5477 -12.5477 -12.5441 -12.5441 -12.1752 -12.1752 -12.1717 -12.1717 -12.1600 -12.1600 -12.1556 -12.1556 -11.0118 -11.0118 -10.9871 -10.9871 -10.9079 -10.9079 -10.8878 -10.8878 -10.8395 -10.8395 -10.8299 -10.8299 -10.6464 -10.6464 -10.6350 -10.6350 -10.5596 -10.5596 -10.5543 -10.5543 -10.4988 -10.4988 -10.4910 -10.4910 -0.7838 -0.7838 -0.0197 -0.0197 0.0793 0.0793 0.3224 0.3224 5.7924 5.7924 6.0762 6.0762 6.3425 6.3425 6.8488 6.8488 7.5672 7.5672 8.0580 8.0580 9.1349 9.1349 9.3722 9.3722 11.5051 11.5051 11.6649 11.6649 12.8572 12.8572 13.3088 13.3088 13.4012 13.4012 13.4463 13.4463 13.5809 13.5809 13.6960 13.6960 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 0.0000 0.0000 0.0000 0.0000 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 1.1158-0.0000 ( 6584 PWs) bands (ev): -31.2629 -31.2629 -31.2614 -31.2614 -13.9606 -13.9606 -13.9030 -13.9030 -13.8613 -13.8613 -13.8540 -13.8540 -13.5801 -13.5801 -13.5604 -13.5604 -13.5235 -13.5235 -13.5209 -13.5209 -12.5498 -12.5498 -12.5384 -12.5384 -12.1744 -12.1744 -12.1714 -12.1714 -12.1586 -12.1586 -12.1484 -12.1484 -11.0421 -11.0421 -10.9767 -10.9767 -10.8982 -10.8982 -10.8522 -10.8522 -10.8474 -10.8474 -10.8337 -10.8337 -10.6305 -10.6305 -10.5953 -10.5953 -10.5528 -10.5528 -10.5476 -10.5476 -10.5413 -10.5413 -10.5257 -10.5257 -1.5929 -1.5929 -0.7732 -0.7732 0.3268 0.3268 1.1437 1.1437 5.9119 5.9119 6.7686 6.7686 7.6043 7.6043 7.9345 7.9345 8.5761 8.5761 9.2487 9.2487 9.6448 9.6448 9.9063 9.9063 10.4704 10.4704 10.8075 10.8075 11.2389 11.2389 11.5546 11.5546 12.6412 12.6412 12.7614 12.7614 13.1353 13.1353 13.3898 13.3898 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 0.0000 0.0000 0.0000 0.0000 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 1.1158 0.3835 ( 6556 PWs) bands (ev): -31.2626 -31.2626 -31.2614 -31.2614 -13.9554 -13.9554 -13.9101 -13.9101 -13.8574 -13.8574 -13.8523 -13.8523 -13.5813 -13.5813 -13.5657 -13.5657 -13.5211 -13.5211 -13.5179 -13.5179 -12.5495 -12.5495 -12.5399 -12.5399 -12.1756 -12.1756 -12.1704 -12.1704 -12.1600 -12.1600 -12.1504 -12.1504 -11.0335 -11.0335 -10.9773 -10.9773 -10.9038 -10.9038 -10.8660 -10.8660 -10.8464 -10.8464 -10.8286 -10.8286 -10.6397 -10.6397 -10.6098 -10.6098 -10.5610 -10.5610 -10.5500 -10.5500 -10.5238 -10.5238 -10.5059 -10.5059 -1.3703 -1.3703 -0.5845 -0.5845 0.3761 0.3761 0.8737 0.8737 6.0995 6.0995 6.4490 6.4490 6.7550 6.7550 7.5298 7.5298 8.0473 8.0473 8.4866 8.4866 9.1734 9.1734 9.8973 9.8973 11.2171 11.2171 11.4101 11.4101 11.9593 11.9593 12.6334 12.6334 12.8192 12.8192 13.1726 13.1726 13.3714 13.3714 13.5159 13.5159 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 0.0000 0.0000 0.0000 0.0000 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 1.1158 0.7669 ( 6567 PWs) bands (ev): -31.2620 -31.2620 -31.2615 -31.2615 -13.9419 -13.9419 -13.9252 -13.9252 -13.8520 -13.8520 -13.8501 -13.8501 -13.5811 -13.5811 -13.5752 -13.5752 -13.5166 -13.5166 -13.5148 -13.5148 -12.5480 -12.5480 -12.5438 -12.5438 -12.1758 -12.1758 -12.1730 -12.1730 -12.1600 -12.1600 -12.1538 -12.1538 -11.0118 -11.0118 -10.9872 -10.9872 -10.9079 -10.9079 -10.8879 -10.8879 -10.8395 -10.8395 -10.8299 -10.8299 -10.6464 -10.6464 -10.6349 -10.6349 -10.5595 -10.5595 -10.5543 -10.5543 -10.4988 -10.4988 -10.4909 -10.4909 -0.7489 -0.7489 -0.1524 -0.1524 0.1739 0.1739 0.3217 0.3217 5.6635 5.6635 6.0685 6.0685 6.5446 6.5446 6.9127 6.9127 7.6714 7.6714 8.0984 8.0984 8.7454 8.7454 9.3045 9.3045 11.5176 11.5176 11.9426 11.9426 12.7416 12.7416 13.1352 13.1352 13.3570 13.3570 13.5389 13.5389 13.5900 13.5900 13.7414 13.7415 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4455 0.0000 ( 6585 PWs) bands (ev): -31.2631 -31.2631 -31.2616 -31.2616 -13.9601 -13.9601 -13.9018 -13.9018 -13.8614 -13.8614 -13.8528 -13.8528 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5193 -13.5193 -12.5457 -12.5457 -12.5352 -12.5352 -12.1707 -12.1707 -12.1654 -12.1654 -12.1590 -12.1590 -12.1468 -12.1468 -11.0424 -11.0424 -10.9799 -10.9799 -10.9024 -10.9024 -10.8551 -10.8551 -10.8480 -10.8480 -10.8367 -10.8367 -10.6761 -10.6761 -10.6217 -10.6217 -10.5649 -10.5649 -10.5120 -10.5120 -10.5100 -10.5100 -10.5010 -10.5010 -1.8238 -1.8238 -1.3282 -1.3282 0.9758 0.9758 1.4694 1.4694 6.3572 6.3572 6.9820 6.9820 7.2744 7.2744 7.6574 7.6574 8.6148 8.6148 9.1018 9.1018 9.5316 9.5316 10.3358 10.3358 10.7611 10.7611 11.2473 11.2473 11.8020 11.8020 12.3676 12.3676 12.5579 12.5579 12.8385 12.8385 12.9538 12.9538 13.3822 13.3822 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 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4455 0.3835 ( 6586 PWs) bands (ev): -31.2628 -31.2628 -31.2616 -31.2616 -13.9552 -13.9552 -13.9093 -13.9093 -13.8579 -13.8579 -13.8525 -13.8525 -13.5940 -13.5940 -13.5527 -13.5527 -13.5245 -13.5245 -13.5183 -13.5183 -12.5462 -12.5462 -12.5379 -12.5379 -12.1709 -12.1709 -12.1668 -12.1668 -12.1605 -12.1605 -12.1501 -12.1501 -11.0342 -11.0342 -10.9785 -10.9785 -10.9056 -10.9056 -10.8651 -10.8651 -10.8481 -10.8481 -10.8314 -10.8314 -10.6667 -10.6667 -10.6143 -10.6143 -10.5567 -10.5567 -10.5350 -10.5350 -10.5187 -10.5187 -10.4957 -10.4957 -1.5809 -1.5809 -1.1031 -1.1031 0.7639 0.7639 1.1852 1.1852 6.1739 6.1739 6.4527 6.4527 7.0996 7.0996 7.6137 7.6137 8.6367 8.6367 9.2697 9.2697 9.7164 9.7164 9.9153 9.9153 10.5572 10.5572 11.0959 11.0959 11.7251 11.7251 12.5689 12.5689 12.7861 12.7861 13.0846 13.0846 13.4001 13.4001 13.4680 13.4680 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4455 0.7669 ( 6581 PWs) bands (ev): -31.2622 -31.2622 -31.2617 -31.2617 -13.9422 -13.9422 -13.9252 -13.9252 -13.8535 -13.8535 -13.8521 -13.8521 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5467 -12.5467 -12.5427 -12.5427 -12.1720 -12.1720 -12.1699 -12.1699 -12.1617 -12.1617 -12.1547 -12.1547 -11.0119 -11.0119 -10.9869 -10.9869 -10.9044 -10.9044 -10.8865 -10.8865 -10.8394 -10.8394 -10.8309 -10.8309 -10.6397 -10.6397 -10.6097 -10.6097 -10.5610 -10.5610 -10.5501 -10.5501 -10.5233 -10.5233 -10.5056 -10.5056 -0.9055 -0.9055 -0.4964 -0.4964 0.0790 0.0790 0.4331 0.4331 6.0435 6.0435 6.3623 6.3623 7.0654 7.0654 7.5293 7.5293 8.1610 8.1610 8.5784 8.5784 8.9918 8.9918 9.4398 9.4398 11.3355 11.3355 11.7319 11.7319 12.1679 12.1679 12.5825 12.5825 12.7380 12.7380 13.1798 13.1798 13.3860 13.3860 13.6480 13.6480 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0551-0.0000 ( 6613 PWs) bands (ev): -31.2633 -31.2633 -31.2618 -31.2618 -13.9599 -13.9599 -13.9011 -13.9011 -13.8614 -13.8614 -13.8521 -13.8521 -13.6067 -13.6067 -13.5431 -13.5431 -13.5274 -13.5274 -13.5189 -13.5189 -12.5422 -12.5422 -12.5344 -12.5344 -12.1696 -12.1696 -12.1609 -12.1609 -12.1592 -12.1592 -12.1453 -12.1453 -11.0427 -11.0427 -10.9820 -10.9820 -10.9051 -10.9051 -10.8567 -10.8567 -10.8488 -10.8488 -10.8382 -10.8382 -10.6928 -10.6928 -10.6338 -10.6338 -10.5719 -10.5719 -10.5040 -10.5040 -10.5002 -10.5002 -10.4782 -10.4782 -2.0389 -2.0389 -1.3795 -1.3795 0.8271 0.8271 2.0395 2.0395 6.5380 6.5380 6.8016 6.8016 7.3804 7.3804 7.9979 7.9979 8.3654 8.3654 8.9599 8.9599 9.9087 9.9087 10.3499 10.3499 11.1397 11.1397 11.4910 11.4910 11.9026 11.9026 12.3219 12.3219 12.5195 12.5195 12.8669 12.8669 13.0264 13.0264 13.1135 13.1135 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 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0551 0.3835 ( 6589 PWs) bands (ev): -31.2629 -31.2629 -31.2617 -31.2617 -13.9551 -13.9551 -13.9088 -13.9088 -13.8585 -13.8585 -13.8524 -13.8524 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5193 -13.5193 -12.5438 -12.5438 -12.5371 -12.5371 -12.1691 -12.1691 -12.1641 -12.1641 -12.1601 -12.1601 -12.1497 -12.1497 -11.0347 -11.0347 -10.9791 -10.9791 -10.9067 -10.9067 -10.8645 -10.8645 -10.8492 -10.8492 -10.8331 -10.8331 -10.6762 -10.6762 -10.6215 -10.6215 -10.5648 -10.5648 -10.5118 -10.5118 -10.5096 -10.5096 -10.5013 -10.5013 -1.7837 -1.7837 -1.1508 -1.1508 0.6503 0.6503 1.4966 1.4966 5.9821 5.9821 7.0898 7.0898 7.3900 7.3900 7.9874 7.9874 8.5802 8.5802 8.7804 8.7804 9.8445 9.8445 10.5766 10.5766 10.9691 10.9691 11.2857 11.2857 11.5501 11.5501 12.1707 12.1707 12.5686 12.5686 12.6263 12.6263 13.0293 13.0293 13.2200 13.2200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0551 0.7669 ( 6555 PWs) bands (ev): -31.2623 -31.2623 -31.2618 -31.2618 -13.9423 -13.9423 -13.9252 -13.9252 -13.8547 -13.8547 -13.8530 -13.8530 -13.5801 -13.5801 -13.5604 -13.5604 -13.5234 -13.5234 -13.5208 -13.5208 -12.5453 -12.5453 -12.5426 -12.5426 -12.1696 -12.1696 -12.1664 -12.1664 -12.1620 -12.1620 -12.1572 -12.1572 -11.0119 -11.0119 -10.9867 -10.9867 -10.9025 -10.9025 -10.8853 -10.8853 -10.8393 -10.8393 -10.8316 -10.8316 -10.6307 -10.6307 -10.5951 -10.5951 -10.5529 -10.5529 -10.5487 -10.5487 -10.5395 -10.5395 -10.5251 -10.5251 -1.0644 -1.0644 -0.5228 -0.5228 -0.0316 -0.0316 0.4566 0.4566 5.7715 5.7715 6.5436 6.5436 7.9501 7.9501 8.2190 8.2190 8.7268 8.7268 9.0773 9.0773 9.7180 9.7180 9.9677 9.9677 10.1824 10.1824 10.9173 10.9173 11.2758 11.2758 12.0732 12.0732 12.3698 12.3698 12.8804 12.8804 13.1171 13.1171 13.4142 13.4142 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 0.9994 0.9994 0.0000 0.0000 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 0.6704-0.0000 ( 6557 PWs) bands (ev): -31.2629 -31.2629 -31.2614 -31.2614 -13.9606 -13.9606 -13.9030 -13.9030 -13.8613 -13.8613 -13.8540 -13.8540 -13.5801 -13.5801 -13.5604 -13.5604 -13.5235 -13.5235 -13.5209 -13.5209 -12.5491 -12.5491 -12.5389 -12.5389 -12.1743 -12.1743 -12.1713 -12.1713 -12.1590 -12.1590 -12.1481 -12.1481 -11.0421 -11.0421 -10.9767 -10.9767 -10.8982 -10.8982 -10.8523 -10.8523 -10.8473 -10.8473 -10.8337 -10.8337 -10.6305 -10.6305 -10.5953 -10.5953 -10.5528 -10.5528 -10.5476 -10.5476 -10.5414 -10.5414 -10.5257 -10.5257 -1.6244 -1.6244 -0.6892 -0.6892 0.2841 0.2841 1.1103 1.1103 6.0046 6.0046 6.7378 6.7378 7.6186 7.6186 7.9919 7.9919 8.6480 8.6480 9.1923 9.1923 9.5800 9.5800 9.8966 9.8966 10.2809 10.2809 10.6781 10.6781 11.1779 11.1779 11.4494 11.4494 12.8317 12.8317 12.9387 12.9387 13.2892 13.2892 13.5895 13.5895 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 0.5404 0.5404 0.0000 0.0000 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 0.6704 0.3835 ( 6563 PWs) bands (ev): -31.2626 -31.2626 -31.2614 -31.2614 -13.9554 -13.9554 -13.9101 -13.9101 -13.8574 -13.8574 -13.8523 -13.8523 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5490 -12.5490 -12.5404 -12.5404 -12.1753 -12.1753 -12.1701 -12.1701 -12.1607 -12.1607 -12.1504 -12.1504 -11.0336 -11.0336 -10.9773 -10.9773 -10.9038 -10.9038 -10.8659 -10.8659 -10.8463 -10.8463 -10.8286 -10.8286 -10.6397 -10.6397 -10.6098 -10.6098 -10.5610 -10.5610 -10.5500 -10.5500 -10.5239 -10.5239 -10.5059 -10.5059 -1.3999 -1.3999 -0.5050 -0.5050 0.3403 0.3403 0.8452 0.8452 6.1246 6.1246 6.5289 6.5289 6.8049 6.8049 7.3047 7.3047 8.0496 8.0496 8.7459 8.7459 9.2238 9.2238 9.5865 9.5865 11.0669 11.0669 11.4644 11.4644 11.8333 11.8333 12.6564 12.6564 13.0071 13.0071 13.2330 13.2330 13.4823 13.4823 13.6985 13.6985 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 0.0000 0.0000 0.0000 0.0000 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 0.6704 0.7669 ( 6565 PWs) bands (ev): -31.2620 -31.2620 -31.2615 -31.2615 -13.9419 -13.9419 -13.9252 -13.9252 -13.8520 -13.8520 -13.8501 -13.8501 -13.5811 -13.5811 -13.5752 -13.5752 -13.5166 -13.5166 -13.5148 -13.5148 -12.5478 -12.5478 -12.5440 -12.5440 -12.1752 -12.1752 -12.1726 -12.1726 -12.1598 -12.1598 -12.1550 -12.1550 -11.0118 -11.0118 -10.9872 -10.9872 -10.9079 -10.9079 -10.8878 -10.8878 -10.8395 -10.8395 -10.8299 -10.8299 -10.6464 -10.6464 -10.6350 -10.6350 -10.5596 -10.5596 -10.5543 -10.5543 -10.4988 -10.4988 -10.4910 -10.4910 -0.7712 -0.7712 -0.0833 -0.0833 0.1287 0.1287 0.3225 0.3225 5.7436 5.7436 6.0621 6.0621 6.4139 6.4139 6.8876 6.8876 7.6257 7.6257 8.0551 8.0551 8.9976 8.9976 9.3022 9.3022 11.6353 11.6353 11.7920 11.7920 12.6898 12.6898 13.1176 13.1176 13.3587 13.3587 13.5124 13.5124 13.5973 13.5973 13.7165 13.7166 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 0.0000 0.0000 0.0000 0.0000 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 1.0607-0.0000 ( 6584 PWs) bands (ev): -31.2629 -31.2629 -31.2614 -31.2614 -13.9606 -13.9606 -13.9030 -13.9030 -13.8613 -13.8613 -13.8540 -13.8540 -13.5801 -13.5801 -13.5604 -13.5604 -13.5235 -13.5235 -13.5209 -13.5209 -12.5498 -12.5498 -12.5384 -12.5384 -12.1744 -12.1744 -12.1714 -12.1714 -12.1586 -12.1586 -12.1484 -12.1484 -11.0421 -11.0421 -10.9767 -10.9767 -10.8982 -10.8982 -10.8522 -10.8522 -10.8474 -10.8474 -10.8337 -10.8337 -10.6305 -10.6305 -10.5953 -10.5953 -10.5528 -10.5528 -10.5476 -10.5476 -10.5413 -10.5413 -10.5257 -10.5257 -1.5929 -1.5929 -0.7732 -0.7732 0.3268 0.3268 1.1437 1.1437 5.9119 5.9119 6.7686 6.7686 7.6043 7.6043 7.9345 7.9345 8.5761 8.5761 9.2487 9.2487 9.6448 9.6448 9.9063 9.9063 10.4704 10.4704 10.8075 10.8075 11.2389 11.2389 11.5546 11.5546 12.6412 12.6412 12.7614 12.7614 13.1353 13.1353 13.3898 13.3898 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 0.0000 0.0000 0.0000 0.0000 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 1.0607 0.3835 ( 6556 PWs) bands (ev): -31.2626 -31.2626 -31.2614 -31.2614 -13.9554 -13.9554 -13.9101 -13.9101 -13.8574 -13.8574 -13.8523 -13.8523 -13.5813 -13.5813 -13.5657 -13.5657 -13.5211 -13.5211 -13.5179 -13.5179 -12.5495 -12.5495 -12.5399 -12.5399 -12.1756 -12.1756 -12.1704 -12.1704 -12.1600 -12.1600 -12.1504 -12.1504 -11.0335 -11.0335 -10.9773 -10.9773 -10.9038 -10.9038 -10.8660 -10.8660 -10.8464 -10.8464 -10.8286 -10.8286 -10.6397 -10.6397 -10.6098 -10.6098 -10.5610 -10.5610 -10.5500 -10.5500 -10.5238 -10.5238 -10.5059 -10.5059 -1.3703 -1.3703 -0.5845 -0.5845 0.3761 0.3761 0.8737 0.8737 6.0995 6.0995 6.4490 6.4490 6.7550 6.7550 7.5298 7.5298 8.0473 8.0473 8.4866 8.4866 9.1734 9.1734 9.8973 9.8973 11.2171 11.2171 11.4101 11.4101 11.9593 11.9593 12.6334 12.6334 12.8192 12.8192 13.1726 13.1726 13.3714 13.3714 13.5159 13.5159 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 0.0000 0.0000 0.0000 0.0000 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 1.0607 0.7669 ( 6567 PWs) bands (ev): -31.2620 -31.2620 -31.2615 -31.2615 -13.9419 -13.9419 -13.9252 -13.9252 -13.8520 -13.8520 -13.8501 -13.8501 -13.5811 -13.5811 -13.5752 -13.5752 -13.5166 -13.5166 -13.5148 -13.5148 -12.5480 -12.5480 -12.5438 -12.5438 -12.1758 -12.1758 -12.1730 -12.1730 -12.1600 -12.1600 -12.1538 -12.1538 -11.0118 -11.0118 -10.9872 -10.9872 -10.9079 -10.9079 -10.8879 -10.8879 -10.8395 -10.8395 -10.8299 -10.8299 -10.6464 -10.6464 -10.6349 -10.6349 -10.5595 -10.5595 -10.5543 -10.5543 -10.4988 -10.4988 -10.4909 -10.4909 -0.7489 -0.7489 -0.1524 -0.1524 0.1739 0.1739 0.3217 0.3217 5.6635 5.6635 6.0685 6.0685 6.5446 6.5446 6.9127 6.9127 7.6714 7.6714 8.0984 8.0984 8.7454 8.7454 9.3045 9.3045 11.5176 11.5176 11.9426 11.9426 12.7416 12.7416 13.1352 13.1352 13.3570 13.3570 13.5389 13.5389 13.5900 13.5900 13.7414 13.7415 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 0.0000 0.0000 0.0000 0.0000 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 1.4510-0.0000 ( 6576 PWs) bands (ev): -31.2631 -31.2631 -31.2616 -31.2616 -13.9601 -13.9601 -13.9018 -13.9018 -13.8614 -13.8614 -13.8528 -13.8528 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5193 -13.5193 -12.5464 -12.5464 -12.5344 -12.5344 -12.1697 -12.1697 -12.1662 -12.1662 -12.1582 -12.1582 -12.1477 -12.1477 -11.0424 -11.0424 -10.9799 -10.9799 -10.9024 -10.9024 -10.8551 -10.8551 -10.8481 -10.8481 -10.8368 -10.8368 -10.6761 -10.6761 -10.6217 -10.6217 -10.5649 -10.5649 -10.5120 -10.5120 -10.5100 -10.5100 -10.5010 -10.5010 -1.7163 -1.7163 -1.4768 -1.4768 1.0572 1.0572 1.4643 1.4643 6.1772 6.1772 6.9930 6.9930 7.2634 7.2634 7.7435 7.7435 8.6469 8.6469 9.0836 9.0836 9.5665 9.5665 10.2125 10.2125 10.9940 10.9940 11.4225 11.4225 11.8677 11.8677 12.1544 12.1544 12.5457 12.5457 12.8125 12.8125 12.9961 12.9961 13.2424 13.2424 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 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 1.4510 0.3835 ( 6588 PWs) bands (ev): -31.2628 -31.2628 -31.2616 -31.2616 -13.9552 -13.9552 -13.9093 -13.9093 -13.8579 -13.8579 -13.8525 -13.8525 -13.5940 -13.5940 -13.5527 -13.5527 -13.5245 -13.5245 -13.5183 -13.5183 -12.5468 -12.5468 -12.5372 -12.5372 -12.1709 -12.1709 -12.1674 -12.1674 -12.1595 -12.1595 -12.1505 -12.1505 -11.0341 -11.0341 -10.9785 -10.9785 -10.9056 -10.9056 -10.8651 -10.8651 -10.8482 -10.8482 -10.8314 -10.8314 -10.6667 -10.6667 -10.6143 -10.6143 -10.5567 -10.5567 -10.5350 -10.5350 -10.5186 -10.5186 -10.4957 -10.4957 -1.4793 -1.4793 -1.2439 -1.2439 0.8210 0.8210 1.1855 1.1855 6.2586 6.2586 6.4332 6.4332 6.8443 6.8443 7.7098 7.7098 8.7051 8.7051 9.2446 9.2446 9.7064 9.7064 9.8817 9.8817 10.6171 10.6171 11.4154 11.4154 11.4816 11.4816 12.6374 12.6374 12.8490 12.8490 13.0455 13.0455 13.2510 13.2510 13.4186 13.4187 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 0.0000 0.0000 0.0000 0.0000 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 1.4510 0.7669 ( 6592 PWs) bands (ev): -31.2622 -31.2622 -31.2617 -31.2617 -13.9422 -13.9422 -13.9252 -13.9252 -13.8535 -13.8535 -13.8521 -13.8521 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5469 -12.5469 -12.5425 -12.5425 -12.1731 -12.1731 -12.1704 -12.1704 -12.1612 -12.1612 -12.1537 -12.1537 -11.0119 -11.0119 -10.9869 -10.9869 -10.9044 -10.9044 -10.8865 -10.8865 -10.8393 -10.8393 -10.8309 -10.8309 -10.6397 -10.6397 -10.6097 -10.6097 -10.5610 -10.5610 -10.5501 -10.5501 -10.5233 -10.5233 -10.5056 -10.5056 -0.8293 -0.8293 -0.6073 -0.6073 0.1361 0.1361 0.3990 0.3990 6.2332 6.2332 6.3366 6.3366 7.0937 7.0937 7.4396 7.4396 8.2055 8.2055 8.6411 8.6411 8.6600 8.6600 9.3041 9.3041 11.3223 11.3223 12.1284 12.1284 12.2393 12.2393 12.5501 12.5501 12.6724 12.6724 13.1852 13.1852 13.3618 13.3618 13.5755 13.5755 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1103-0.0000 ( 6592 PWs) bands (ev): -31.2633 -31.2633 -31.2618 -31.2618 -13.9599 -13.9599 -13.9011 -13.9011 -13.8614 -13.8614 -13.8521 -13.8521 -13.6067 -13.6067 -13.5431 -13.5431 -13.5274 -13.5274 -13.5189 -13.5189 -12.5438 -12.5438 -12.5327 -12.5327 -12.1668 -12.1668 -12.1626 -12.1626 -12.1577 -12.1577 -12.1478 -12.1478 -11.0426 -11.0426 -10.9819 -10.9819 -10.9051 -10.9051 -10.8567 -10.8567 -10.8488 -10.8488 -10.8383 -10.8383 -10.6928 -10.6928 -10.6339 -10.6339 -10.5719 -10.5719 -10.5041 -10.5041 -10.5002 -10.5002 -10.4782 -10.4782 -1.8762 -1.8762 -1.6204 -1.6204 0.9687 0.9687 2.0397 2.0397 6.2076 6.2076 6.8073 6.8073 7.5801 7.5801 7.8461 7.8461 8.4203 8.4203 9.3253 9.3253 9.6944 9.6944 10.4275 10.4275 10.9557 10.9557 11.3754 11.3754 11.7629 11.7629 12.3109 12.3109 12.7877 12.7877 13.0114 13.0114 13.1013 13.1013 13.2752 13.2752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1103 0.3835 ( 6583 PWs) bands (ev): -31.2629 -31.2629 -31.2618 -31.2618 -13.9551 -13.9551 -13.9088 -13.9088 -13.8585 -13.8585 -13.8524 -13.8524 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5193 -13.5193 -12.5450 -12.5450 -12.5358 -12.5358 -12.1684 -12.1684 -12.1647 -12.1647 -12.1587 -12.1587 -12.1512 -12.1512 -11.0346 -11.0346 -10.9791 -10.9791 -10.9067 -10.9067 -10.8645 -10.8645 -10.8493 -10.8493 -10.8331 -10.8331 -10.6762 -10.6762 -10.6215 -10.6215 -10.5648 -10.5648 -10.5118 -10.5118 -10.5096 -10.5096 -10.5013 -10.5013 -1.6274 -1.6274 -1.3817 -1.3817 0.7591 0.7591 1.4908 1.4908 6.1808 6.1808 6.9103 6.9103 7.1381 7.1381 7.8188 7.8188 8.6550 8.6550 9.0943 9.0943 9.9671 9.9671 10.3623 10.3623 10.8703 10.8703 11.2882 11.2882 11.5205 11.5205 12.1949 12.1949 12.4808 12.4808 12.5666 12.5666 13.2607 13.2607 13.4842 13.4842 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1103 0.7669 ( 6556 PWs) bands (ev): -31.2623 -31.2623 -31.2618 -31.2618 -13.9423 -13.9423 -13.9252 -13.9252 -13.8547 -13.8547 -13.8531 -13.8531 -13.5801 -13.5801 -13.5604 -13.5604 -13.5234 -13.5234 -13.5208 -13.5208 -12.5457 -12.5457 -12.5421 -12.5421 -12.1713 -12.1713 -12.1682 -12.1682 -12.1596 -12.1596 -12.1563 -12.1563 -11.0119 -11.0119 -10.9867 -10.9867 -10.9025 -10.9025 -10.8853 -10.8853 -10.8392 -10.8392 -10.8316 -10.8316 -10.6307 -10.6307 -10.5951 -10.5951 -10.5530 -10.5530 -10.5487 -10.5487 -10.5395 -10.5395 -10.5251 -10.5251 -0.9366 -0.9366 -0.7209 -0.7209 0.0822 0.0822 0.3826 0.3826 6.1138 6.1138 6.7896 6.7896 7.5724 7.5724 7.7886 7.7886 8.8735 8.8735 9.2001 9.2001 9.4071 9.4071 9.6119 9.6119 9.9482 9.9482 10.8578 10.8578 11.7890 11.7890 12.4226 12.4226 12.6120 12.6120 12.8609 12.8609 13.4524 13.4524 13.7029 13.7030 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 0.0000 0.0000 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 0.2801-0.0000 ( 6585 PWs) bands (ev): -31.2631 -31.2631 -31.2616 -31.2616 -13.9601 -13.9601 -13.9018 -13.9018 -13.8614 -13.8614 -13.8528 -13.8528 -13.5989 -13.5989 -13.5474 -13.5474 -13.5262 -13.5262 -13.5193 -13.5193 -12.5457 -12.5457 -12.5352 -12.5352 -12.1707 -12.1707 -12.1654 -12.1654 -12.1590 -12.1590 -12.1468 -12.1468 -11.0424 -11.0424 -10.9799 -10.9799 -10.9024 -10.9024 -10.8551 -10.8551 -10.8480 -10.8480 -10.8367 -10.8367 -10.6761 -10.6761 -10.6217 -10.6217 -10.5649 -10.5649 -10.5120 -10.5120 -10.5100 -10.5100 -10.5010 -10.5010 -1.8238 -1.8238 -1.3282 -1.3282 0.9758 0.9758 1.4694 1.4694 6.3572 6.3572 6.9820 6.9820 7.2744 7.2744 7.6574 7.6574 8.6148 8.6148 9.1018 9.1018 9.5316 9.5316 10.3358 10.3358 10.7611 10.7611 11.2473 11.2473 11.8020 11.8020 12.3676 12.3676 12.5579 12.5579 12.8385 12.8385 12.9538 12.9538 13.3822 13.3822 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 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 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 0.2801 0.3835 ( 6586 PWs) bands (ev): -31.2628 -31.2628 -31.2616 -31.2616 -13.9552 -13.9552 -13.9093 -13.9093 -13.8579 -13.8579 -13.8525 -13.8525 -13.5940 -13.5940 -13.5527 -13.5527 -13.5245 -13.5245 -13.5183 -13.5183 -12.5462 -12.5462 -12.5379 -12.5379 -12.1709 -12.1709 -12.1668 -12.1668 -12.1605 -12.1605 -12.1501 -12.1501 -11.0342 -11.0342 -10.9785 -10.9785 -10.9056 -10.9056 -10.8651 -10.8651 -10.8481 -10.8481 -10.8314 -10.8314 -10.6667 -10.6667 -10.6143 -10.6143 -10.5567 -10.5567 -10.5350 -10.5350 -10.5187 -10.5187 -10.4957 -10.4957 -1.5809 -1.5809 -1.1031 -1.1031 0.7639 0.7639 1.1852 1.1852 6.1739 6.1739 6.4527 6.4527 7.0996 7.0996 7.6137 7.6137 8.6367 8.6367 9.2697 9.2697 9.7164 9.7164 9.9153 9.9153 10.5572 10.5572 11.0959 11.0959 11.7251 11.7251 12.5689 12.5689 12.7861 12.7861 13.0846 13.0846 13.4001 13.4001 13.4679 13.4679 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 0.0000 0.0000 0.0000 0.0000 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 0.2801 0.7669 ( 6581 PWs) bands (ev): -31.2622 -31.2622 -31.2617 -31.2617 -13.9422 -13.9422 -13.9252 -13.9252 -13.8535 -13.8535 -13.8521 -13.8521 -13.5813 -13.5813 -13.5656 -13.5656 -13.5210 -13.5210 -13.5179 -13.5179 -12.5467 -12.5467 -12.5427 -12.5427 -12.1720 -12.1720 -12.1699 -12.1699 -12.1617 -12.1617 -12.1547 -12.1547 -11.0119 -11.0119 -10.9869 -10.9869 -10.9044 -10.9044 -10.8865 -10.8865 -10.8394 -10.8394 -10.8309 -10.8309 -10.6397 -10.6397 -10.6097 -10.6097 -10.5610 -10.5610 -10.5501 -10.5501 -10.5233 -10.5233 -10.5056 -10.5056 -0.9055 -0.9055 -0.4964 -0.4964 0.0790 0.0790 0.4331 0.4331 6.0435 6.0435 6.3623 6.3623 7.0654 7.0654 7.5293 7.5293 8.1610 8.1610 8.5784 8.5784 8.9918 8.9918 9.4398 9.4398 11.3355 11.3355 11.7319 11.7319 12.1679 12.1679 12.5825 12.5825 12.7380 12.7380 13.1798 13.1798 13.3860 13.3860 13.6480 13.6480 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 0.0000 0.0000 0.0000 0.0000 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 10.2831 ev ! total energy = -769.55106910 Ry Harris-Foulkes estimate = -769.55106910 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -263.99258025 Ry hartree contribution = 171.45145434 Ry xc contribution = -153.44569152 Ry ewald contribution = -523.56414562 Ry smearing contrib. (-TS) = -0.00010605 Ry convergence has been achieved in 11 iterations Writing output data file CaBi2.save init_run : 6.14s CPU 6.36s WALL ( 1 calls) electrons : 262.39s CPU 266.53s WALL ( 1 calls) Called by init_run: wfcinit : 5.55s CPU 5.64s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 223.73s CPU 225.48s WALL ( 12 calls) sum_band : 36.33s CPU 37.55s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.20s WALL ( 12 calls) newd : 2.02s CPU 3.24s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.36s WALL ( 975 calls) cegterg : 218.13s CPU 219.63s WALL ( 468 calls) Called by sum_band: sum_band:bec : 3.31s CPU 3.34s WALL ( 468 calls) addusdens : 1.48s CPU 2.51s WALL ( 12 calls) Called by *egterg: h_psi : 153.72s CPU 154.63s WALL ( 2677 calls) s_psi : 6.22s CPU 6.24s WALL ( 2677 calls) g_psi : 0.18s CPU 0.19s WALL ( 2170 calls) cdiaghg : 45.16s CPU 45.78s WALL ( 2599 calls) cegterg:over : 6.08s CPU 6.05s WALL ( 2170 calls) cegterg:upda : 5.53s CPU 5.67s WALL ( 2170 calls) cegterg:last : 1.84s CPU 1.84s WALL ( 491 calls) cdiaghg:chol : 2.64s CPU 2.77s WALL ( 2599 calls) cdiaghg:inve : 1.93s CPU 2.05s WALL ( 2599 calls) cdiaghg:para : 3.72s CPU 3.64s WALL ( 5198 calls) Called by h_psi: h_psi:vloc : 140.81s CPU 141.59s WALL ( 2677 calls) h_psi:vnl : 12.52s CPU 12.71s WALL ( 2677 calls) add_vuspsi : 6.82s CPU 6.88s WALL ( 2677 calls) General routines calbec : 7.70s CPU 7.84s WALL ( 3145 calls) fft : 0.36s CPU 0.37s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 152.88s CPU 153.68s WALL ( 599784 calls) interpolate : 0.14s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 33.69s CPU 34.04s WALL ( 600246 calls) PWSCF : 4m34.51s CPU 4m40.64s WALL This run was terminated on: 14:27:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=