Program PWSCF v.5.1.1 starts on 23Jul2015 at 16: 3:15 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 17 5 2789 595 95 Max 48 18 9 2794 615 101 Sum 2269 817 247 133969 29117 4747 bravais-lattice index = 14 lattice parameter (alat) = 5.7637 a.u. unit-cell volume = 574.0542 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.763664 celldm(2)= 1.495410 celldm(3)= 2.004918 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.495410 0.000000 ) a(3) = ( 0.000000 0.000000 2.004918 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.668713 -0.000000 ) b(3) = ( 0.000000 0.000000 0.498774 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 B 3.00 10.81100 B( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7477049 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0024590 ) 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7477049 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0024590 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 54 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1246934), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2493868), wk = 0.0062500 k( 4) = ( 0.0000000 0.1337426 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1337426 0.1246934), wk = 0.0250000 k( 6) = ( 0.0000000 0.1337426 -0.2493868), wk = 0.0125000 k( 7) = ( 0.0000000 0.2674852 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2674852 0.1246934), wk = 0.0250000 k( 9) = ( 0.0000000 0.2674852 -0.2493868), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1246934), wk = 0.0125000 k( 12) = ( 0.1250000 -0.0000000 -0.2493868), wk = 0.0125000 k( 13) = ( 0.1250000 0.1337426 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1337426 0.1246934), wk = 0.0250000 k( 15) = ( 0.1250000 0.1337426 -0.2493868), wk = 0.0250000 k( 16) = ( 0.1250000 0.2674852 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2674852 0.1246934), wk = 0.0250000 k( 18) = ( 0.1250000 0.2674852 -0.2493868), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1246934), wk = 0.0125000 k( 21) = ( 0.2500000 -0.0000000 -0.2493868), wk = 0.0125000 k( 22) = ( 0.2500000 0.1337426 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1337426 0.1246934), wk = 0.0250000 k( 24) = ( 0.2500000 0.1337426 -0.2493868), wk = 0.0250000 k( 25) = ( 0.2500000 0.2674852 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2674852 0.1246934), wk = 0.0250000 k( 27) = ( 0.2500000 0.2674852 -0.2493868), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1246934), wk = 0.0125000 k( 30) = ( 0.3750000 -0.0000000 -0.2493868), wk = 0.0125000 k( 31) = ( 0.3750000 0.1337426 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1337426 0.1246934), wk = 0.0250000 k( 33) = ( 0.3750000 0.1337426 -0.2493868), wk = 0.0250000 k( 34) = ( 0.3750000 0.2674852 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2674852 0.1246934), wk = 0.0250000 k( 36) = ( 0.3750000 0.2674852 -0.2493868), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1246934), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2493868), wk = 0.0062500 k( 40) = ( -0.5000000 0.1337426 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1337426 0.1246934), wk = 0.0250000 k( 42) = ( -0.5000000 0.1337426 -0.2493868), wk = 0.0125000 k( 43) = ( -0.5000000 0.2674852 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2674852 0.1246934), wk = 0.0250000 k( 45) = ( -0.5000000 0.2674852 -0.2493868), wk = 0.0125000 k( 46) = ( -0.1250000 0.0000000 0.1246934), wk = 0.0125000 k( 47) = ( -0.1250000 -0.1337426 0.1246934), wk = 0.0250000 k( 48) = ( -0.1250000 -0.2674852 0.1246934), wk = 0.0250000 k( 49) = ( -0.2500000 0.0000000 0.1246934), wk = 0.0125000 k( 50) = ( -0.2500000 -0.1337426 0.1246934), wk = 0.0250000 k( 51) = ( -0.2500000 -0.2674852 0.1246934), wk = 0.0250000 k( 52) = ( -0.3750000 0.0000000 0.1246934), wk = 0.0125000 k( 53) = ( -0.3750000 -0.1337426 0.1246934), wk = 0.0250000 k( 54) = ( -0.3750000 -0.2674852 0.1246934), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0125000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0250000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0125000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0125000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0250000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0250000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 k( 46) = ( -0.1250000 0.0000000 0.2500000), wk = 0.0125000 k( 47) = ( -0.1250000 -0.2000000 0.2500000), wk = 0.0250000 k( 48) = ( -0.1250000 -0.4000000 0.2500000), wk = 0.0250000 k( 49) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0125000 k( 50) = ( -0.2500000 -0.2000000 0.2500000), wk = 0.0250000 k( 51) = ( -0.2500000 -0.4000000 0.2500000), wk = 0.0250000 k( 52) = ( -0.3750000 0.0000000 0.2500000), wk = 0.0125000 k( 53) = ( -0.3750000 -0.2000000 0.2500000), wk = 0.0250000 k( 54) = ( -0.3750000 -0.4000000 0.2500000), wk = 0.0250000 Dense grid: 133969 G-vectors FFT dimensions: ( 45, 72, 90) Smooth grid: 29117 G-vectors FFT dimensions: ( 27, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 168, 72) NL pseudopotentials 0.25 Mb ( 84, 192) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2794) G-vector shells 0.01 Mb ( 1333) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 168, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 59.99295, renormalised to 60.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 47.5 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 69.9 secs total energy = -504.41169745 Ry Harris-Foulkes estimate = -505.03621416 Ry estimated scf accuracy < 1.39348129 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 3.0 total cpu time spent up to now is 94.7 secs total energy = -504.67479237 Ry Harris-Foulkes estimate = -504.67666620 Ry estimated scf accuracy < 0.01943106 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 5.9 total cpu time spent up to now is 131.6 secs total energy = -504.68118882 Ry Harris-Foulkes estimate = -504.68047631 Ry estimated scf accuracy < 0.00597920 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.97E-06, avg # of iterations = 2.8 total cpu time spent up to now is 153.2 secs total energy = -504.68174680 Ry Harris-Foulkes estimate = -504.68162216 Ry estimated scf accuracy < 0.00076137 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.27E-06, avg # of iterations = 6.7 total cpu time spent up to now is 183.8 secs total energy = -504.68178441 Ry Harris-Foulkes estimate = -504.68180565 Ry estimated scf accuracy < 0.00009592 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.6 total cpu time spent up to now is 212.4 secs total energy = -504.68179874 Ry Harris-Foulkes estimate = -504.68182621 Ry estimated scf accuracy < 0.00007058 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 236.1 secs total energy = -504.68181176 Ry Harris-Foulkes estimate = -504.68181124 Ry estimated scf accuracy < 0.00000120 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 4.1 total cpu time spent up to now is 270.8 secs total energy = -504.68181161 Ry Harris-Foulkes estimate = -504.68181342 Ry estimated scf accuracy < 0.00000673 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 3.1 total cpu time spent up to now is 296.2 secs total energy = -504.68181197 Ry Harris-Foulkes estimate = -504.68181216 Ry estimated scf accuracy < 0.00000063 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 320.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3621 PWs) bands (ev): -42.3774 -42.3774 -42.3197 -42.3197 -42.2742 -42.2742 -42.2380 -42.2380 -19.1485 -19.1485 -19.1057 -19.1057 -19.0378 -19.0378 -18.8499 -18.8499 -18.5459 -18.5459 -18.4829 -18.4829 -18.4113 -18.4113 -18.3714 -18.3714 -18.3103 -18.3103 -18.1937 -18.1937 -18.1697 -18.1697 -18.1163 -18.1163 2.9205 2.9205 4.6320 4.6320 8.5397 8.5397 8.9386 8.9386 10.2032 10.2032 11.1048 11.1048 11.3457 11.3457 11.5173 11.5173 11.9559 11.9559 12.6675 12.6675 13.0196 13.0196 13.1980 13.1980 14.5418 14.5418 14.7052 14.7052 14.8429 14.8429 15.1264 15.1264 15.3806 15.3806 15.5149 15.5149 15.5455 15.5455 15.9188 15.9188 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 0.0000 0.0000 0.0000 0.0000 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 0.1247 ( 3637 PWs) bands (ev): -42.3711 -42.3711 -42.3325 -42.3325 -42.2646 -42.2646 -42.2412 -42.2412 -19.1482 -19.1482 -19.1243 -19.1243 -18.9987 -18.9987 -18.8724 -18.8724 -18.5379 -18.5379 -18.4992 -18.4992 -18.3910 -18.3910 -18.3737 -18.3737 -18.2998 -18.2998 -18.2149 -18.2149 -18.1607 -18.1607 -18.1238 -18.1238 3.1241 3.1241 4.3107 4.3107 8.7369 8.7369 8.8804 8.8804 9.9929 9.9929 10.8939 10.8939 11.6830 11.6830 11.9021 11.9021 12.1851 12.1851 12.6633 12.6633 12.6945 12.6945 13.0609 13.0609 14.4196 14.4196 14.6159 14.6159 14.7060 14.7060 14.8804 14.8804 15.6152 15.6152 15.7621 15.7622 15.8442 15.8442 15.8825 15.8826 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.2494 ( 3658 PWs) bands (ev): -42.3542 -42.3542 -42.3542 -42.3542 -42.2505 -42.2505 -42.2505 -42.2505 -19.1424 -19.1424 -19.1424 -19.1424 -18.9302 -18.9302 -18.9302 -18.9302 -18.5207 -18.5207 -18.5207 -18.5207 -18.3765 -18.3765 -18.3765 -18.3765 -18.2612 -18.2612 -18.2612 -18.2612 -18.1420 -18.1420 -18.1420 -18.1420 3.6645 3.6645 3.6645 3.6645 8.8408 8.8408 8.8408 8.8408 10.3168 10.3168 10.3168 10.3168 12.1288 12.1288 12.1288 12.1288 12.4758 12.4758 12.4758 12.4758 12.7115 12.7115 12.7115 12.7115 14.3750 14.3750 14.3750 14.3750 14.7210 14.7210 14.7210 14.7210 15.6475 15.6475 15.6475 15.6475 16.1174 16.1174 16.1175 16.1175 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 0.0000 0.0000 0.0000 0.0000 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 0.1337-0.0000 ( 3646 PWs) bands (ev): -42.3678 -42.3678 -42.3118 -42.3118 -42.2843 -42.2843 -42.2457 -42.2457 -19.1385 -19.1385 -19.0923 -19.0923 -19.0352 -19.0352 -18.8763 -18.8763 -18.5245 -18.5245 -18.4593 -18.4593 -18.4217 -18.4217 -18.3705 -18.3705 -18.2956 -18.2956 -18.2105 -18.2105 -18.1898 -18.1898 -18.1362 -18.1362 3.1355 3.1355 4.5503 4.5503 8.7830 8.7830 8.8543 8.8543 9.5236 9.5236 10.9297 10.9297 11.5303 11.5303 11.8590 11.8590 12.2055 12.2055 12.6691 12.6691 12.7670 12.7670 13.1369 13.1369 14.0713 14.0713 14.8918 14.8918 15.0893 15.0893 15.1429 15.1429 15.4271 15.4271 15.7361 15.7363 15.7609 15.7610 15.8756 15.8756 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 0.0000 0.0000 0.0000 0.0000 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 0.1337 0.1247 ( 3643 PWs) bands (ev): -42.3620 -42.3620 -42.3258 -42.3258 -42.2729 -42.2729 -42.2489 -42.2489 -19.1358 -19.1358 -19.1059 -19.1059 -19.0048 -19.0048 -18.8958 -18.8958 -18.5181 -18.5181 -18.4793 -18.4793 -18.3980 -18.3980 -18.3719 -18.3719 -18.2920 -18.2920 -18.2324 -18.2324 -18.1767 -18.1767 -18.1401 -18.1401 3.3195 3.3195 4.3171 4.3171 8.3770 8.3770 9.0059 9.0059 9.6874 9.6874 11.3683 11.3683 11.6666 11.6666 11.6757 11.6757 12.4422 12.4422 12.4690 12.4690 12.6721 12.6721 13.0393 13.0393 14.1711 14.1711 14.6538 14.6538 14.9314 14.9314 15.2201 15.2201 15.3834 15.3834 15.6466 15.6466 15.8811 15.8811 15.9560 15.9561 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 0.0000 0.0000 0.0000 0.0000 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 0.1337-0.2494 ( 3660 PWs) bands (ev): -42.3465 -42.3465 -42.3465 -42.3465 -42.2583 -42.2583 -42.2583 -42.2583 -19.1247 -19.1247 -19.1247 -19.1247 -18.9466 -18.9466 -18.9466 -18.9466 -18.5021 -18.5021 -18.5021 -18.5021 -18.3772 -18.3772 -18.3772 -18.3772 -18.2701 -18.2701 -18.2701 -18.2701 -18.1553 -18.1553 -18.1553 -18.1553 3.7934 3.7934 3.7934 3.7934 8.4730 8.4730 8.4730 8.4730 10.6487 10.6487 10.6487 10.6487 12.0482 12.0482 12.0482 12.0482 12.3348 12.3348 12.3348 12.3348 12.7878 12.7878 12.7878 12.7878 14.3329 14.3329 14.3329 14.3329 14.9500 14.9500 14.9500 14.9500 15.7853 15.7853 15.7853 15.7853 15.8510 15.8510 15.8510 15.8510 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 0.0000 0.0000 0.0000 0.0000 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 0.2675-0.0000 ( 3652 PWs) bands (ev): -42.3423 -42.3423 -42.3105 -42.3105 -42.2912 -42.2912 -42.2659 -42.2659 -19.1132 -19.1132 -19.0848 -19.0848 -19.0056 -19.0056 -18.9377 -18.9377 -18.4833 -18.4833 -18.4476 -18.4476 -18.3982 -18.3982 -18.3585 -18.3585 -18.2808 -18.2808 -18.2663 -18.2663 -18.2053 -18.2053 -18.1788 -18.1788 3.6735 3.6735 4.2356 4.2356 8.6360 8.6360 8.7233 8.7233 9.6833 9.6833 10.4332 10.4332 11.6798 11.6798 12.0837 12.0837 12.3356 12.3356 12.4617 12.4617 12.6964 12.6964 13.3423 13.3423 13.4866 13.4866 14.3006 14.3006 15.2749 15.2749 15.7414 15.7414 15.8053 15.8053 15.8934 15.8934 16.0465 16.0465 16.2360 16.2363 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 0.0000 0.0000 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 0.2675 0.1247 ( 3644 PWs) bands (ev): -42.3389 -42.3389 -42.3179 -42.3179 -42.2847 -42.2847 -42.2684 -42.2684 -19.1039 -19.1039 -19.0778 -19.0778 -19.0058 -19.0058 -18.9520 -18.9520 -18.4800 -18.4800 -18.4549 -18.4549 -18.3899 -18.3899 -18.3609 -18.3609 -18.2877 -18.2877 -18.2783 -18.2783 -18.1938 -18.1938 -18.1751 -18.1751 3.7865 3.7865 4.1961 4.1961 8.1296 8.1296 8.3800 8.3800 10.3288 10.3288 11.0611 11.0611 11.7645 11.7645 12.0571 12.0571 12.1187 12.1187 12.4233 12.4233 12.6838 12.6838 12.9074 12.9074 13.9094 13.9094 14.3196 14.3196 15.1325 15.1325 15.2894 15.2894 15.7559 15.7559 15.9756 15.9756 16.0039 16.0039 16.2542 16.2543 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 0.4535 0.4535 0.0000 0.0000 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 0.2675-0.2494 ( 3656 PWs) bands (ev): -42.3297 -42.3297 -42.3297 -42.3297 -42.2753 -42.2753 -42.2753 -42.2753 -19.0838 -19.0838 -19.0838 -19.0838 -18.9852 -18.9852 -18.9852 -18.9852 -18.4695 -18.4695 -18.4695 -18.4695 -18.3724 -18.3724 -18.3724 -18.3724 -18.2915 -18.2915 -18.2915 -18.2915 -18.1781 -18.1781 -18.1781 -18.1781 4.0286 4.0286 4.0286 4.0286 7.9593 7.9593 7.9593 7.9593 11.3023 11.3023 11.3023 11.3023 11.9408 11.9408 11.9408 11.9408 12.0182 12.0182 12.0182 12.0182 12.6927 12.6927 12.6927 12.6927 14.2476 14.2476 14.2476 14.2476 15.0076 15.0077 15.0077 15.0077 15.8302 15.8302 15.8302 15.8302 16.1221 16.1222 16.1222 16.1222 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000-0.0000 ( 3631 PWs) bands (ev): -42.3687 -42.3687 -42.3144 -42.3144 -42.2724 -42.2724 -42.2398 -42.2398 -19.1409 -19.1409 -19.1042 -19.1042 -19.0409 -19.0409 -18.8666 -18.8666 -18.5337 -18.5337 -18.4990 -18.4990 -18.4210 -18.4210 -18.3760 -18.3760 -18.3294 -18.3294 -18.2181 -18.2181 -18.1825 -18.1825 -18.1444 -18.1444 3.1412 3.1412 4.7602 4.7602 8.7497 8.7497 9.1197 9.1197 10.1220 10.1220 11.1363 11.1363 11.2321 11.2321 11.2798 11.2798 11.6054 11.6054 12.0564 12.0564 12.9276 12.9276 13.6410 13.6410 14.1308 14.1308 14.4348 14.4348 14.4582 14.4582 14.5941 14.5941 15.5159 15.5159 15.5645 15.5645 16.0540 16.0540 16.2431 16.2433 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000 0.1247 ( 3639 PWs) bands (ev): -42.3627 -42.3627 -42.3264 -42.3264 -42.2636 -42.2636 -42.2426 -42.2426 -19.1409 -19.1409 -19.1207 -19.1207 -19.0045 -19.0045 -18.8870 -18.8870 -18.5341 -18.5341 -18.5061 -18.5061 -18.4086 -18.4086 -18.3735 -18.3735 -18.3186 -18.3186 -18.2337 -18.2337 -18.1812 -18.1812 -18.1487 -18.1487 3.3361 3.3361 4.4610 4.4610 8.9222 8.9222 9.0700 9.0700 10.0763 10.0763 10.8517 10.8517 11.0777 11.0777 11.5384 11.5384 12.0663 12.0663 12.1454 12.1454 12.9219 12.9219 13.2029 13.2029 14.1506 14.1506 14.3002 14.3002 14.4556 14.4556 14.8061 14.8061 15.1987 15.1987 15.8776 15.8776 15.9897 15.9897 16.3326 16.3326 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000-0.2494 ( 3624 PWs) bands (ev): -42.3467 -42.3467 -42.3467 -42.3467 -42.2509 -42.2509 -42.2509 -42.2509 -19.1365 -19.1365 -19.1359 -19.1359 -18.9412 -18.9412 -18.9397 -18.9397 -18.5378 -18.5378 -18.5061 -18.5061 -18.4044 -18.4044 -18.3695 -18.3695 -18.2847 -18.2847 -18.2710 -18.2710 -18.1748 -18.1748 -18.1559 -18.1559 3.8505 3.8505 3.8517 3.8517 9.0251 9.0251 9.0273 9.0273 10.4119 10.4119 10.4200 10.4200 11.2169 11.2169 11.2192 11.2192 12.6610 12.6610 12.6639 12.6639 12.7023 12.7023 12.7072 12.7072 14.1869 14.1869 14.1875 14.1875 14.4086 14.4086 14.4127 14.4127 15.8437 15.8437 15.8545 15.8545 16.2605 16.2605 16.2660 16.2660 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1337-0.0000 ( 3643 PWs) bands (ev): -42.3597 -42.3597 -42.3072 -42.3072 -42.2819 -42.2819 -42.2467 -42.2467 -19.1326 -19.1326 -19.0908 -19.0908 -19.0426 -19.0426 -18.8921 -18.8921 -18.5182 -18.5182 -18.4863 -18.4863 -18.4234 -18.4234 -18.3734 -18.3734 -18.3107 -18.3107 -18.2406 -18.2406 -18.1963 -18.1963 -18.1548 -18.1548 3.3468 3.3468 4.6869 4.6869 9.0160 9.0160 9.0312 9.0312 9.5640 9.5640 11.0126 11.0126 11.1328 11.1328 11.2290 11.2290 12.0040 12.0040 12.3597 12.3597 12.8532 12.8532 13.3833 13.3833 13.8383 13.8383 14.3194 14.3194 14.8149 14.8149 15.0758 15.0758 15.5740 15.5740 15.6983 15.6983 15.7398 15.7398 16.0303 16.0303 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 0.9936 0.9936 0.0000 0.0000 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 = 0.1250 0.1337 0.1247 ( 3634 PWs) bands (ev): -42.3543 -42.3543 -42.3202 -42.3202 -42.2714 -42.2714 -42.2496 -42.2496 -19.1306 -19.1306 -19.1043 -19.1043 -19.0125 -19.0125 -18.9101 -18.9101 -18.5194 -18.5194 -18.4911 -18.4911 -18.4114 -18.4114 -18.3721 -18.3721 -18.3076 -18.3076 -18.2535 -18.2535 -18.1917 -18.1917 -18.1577 -18.1577 3.5224 3.5224 4.4677 4.4677 8.6159 8.6159 9.1489 9.1489 9.8202 9.8202 10.8935 10.8935 11.2467 11.2467 11.5487 11.5487 11.9492 11.9492 12.4746 12.4746 12.8094 12.8094 13.1004 13.1004 13.9560 13.9560 14.5081 14.5081 14.6780 14.6780 14.8890 14.8890 15.1940 15.1940 15.7607 15.7607 15.9937 15.9938 16.1977 16.1979 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 0.0262 0.0262 0.0000 0.0000 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 = 0.1250 0.1337-0.2494 ( 3634 PWs) bands (ev): -42.3396 -42.3396 -42.3396 -42.3396 -42.2581 -42.2581 -42.2581 -42.2581 -19.1216 -19.1216 -19.1209 -19.1209 -18.9577 -18.9577 -18.9569 -18.9569 -18.5219 -18.5219 -18.4923 -18.4923 -18.4031 -18.4031 -18.3699 -18.3699 -18.2917 -18.2917 -18.2802 -18.2802 -18.1815 -18.1815 -18.1649 -18.1649 3.9725 3.9725 3.9736 3.9736 8.6918 8.6918 8.6951 8.6951 10.5834 10.5834 10.5866 10.5866 11.3299 11.3299 11.3308 11.3308 12.4812 12.4812 12.4812 12.4812 12.7668 12.7668 12.7717 12.7717 14.2611 14.2611 14.2624 14.2624 14.6027 14.6027 14.6074 14.6074 15.5447 15.5447 15.5571 15.5571 16.0656 16.0656 16.0666 16.0666 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2675-0.0000 ( 3642 PWs) bands (ev): -42.3360 -42.3360 -42.3063 -42.3063 -42.2883 -42.2883 -42.2651 -42.2651 -19.1107 -19.1107 -19.0835 -19.0835 -19.0188 -19.0188 -18.9531 -18.9531 -18.5006 -18.5006 -18.4711 -18.4711 -18.3999 -18.3999 -18.3590 -18.3590 -18.3001 -18.3001 -18.2706 -18.2706 -18.2192 -18.2192 -18.1829 -18.1829 3.8606 3.8606 4.3942 4.3942 8.8036 8.8036 8.9021 8.9021 9.8400 9.8400 10.6338 10.6338 11.0441 11.0441 11.1589 11.1589 12.4519 12.4519 12.5232 12.5232 12.7284 12.7284 13.2347 13.2347 13.4483 13.4483 13.9794 13.9794 15.3257 15.3257 15.4335 15.4335 15.4742 15.4742 15.8533 15.8533 16.0814 16.0814 16.1984 16.1985 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 0.0048 0.0048 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 = 0.1250 0.2675 0.1247 ( 3639 PWs) bands (ev): -42.3327 -42.3327 -42.3131 -42.3131 -42.2824 -42.2824 -42.2674 -42.2674 -19.1030 -19.1030 -19.0787 -19.0787 -19.0170 -19.0170 -18.9656 -18.9656 -18.4976 -18.4976 -18.4732 -18.4732 -18.3970 -18.3970 -18.3633 -18.3633 -18.3029 -18.3029 -18.2831 -18.2831 -18.2066 -18.2066 -18.1820 -18.1820 3.9670 3.9670 4.3546 4.3546 8.3582 8.3582 8.5787 8.5787 10.3982 10.3982 10.9203 10.9203 11.2244 11.2244 11.3282 11.3282 12.2351 12.2351 12.4989 12.4989 12.6477 12.6477 12.8967 12.8967 13.8135 13.8135 14.2157 14.2157 14.9520 14.9520 15.2287 15.2287 15.4178 15.4178 15.7586 15.7586 16.1068 16.1068 16.2202 16.2202 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 0.9990 0.9990 0.0000 0.0000 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 = 0.1250 0.2675-0.2494 ( 3662 PWs) bands (ev): -42.3241 -42.3241 -42.3241 -42.3241 -42.2738 -42.2738 -42.2738 -42.2738 -19.0861 -19.0861 -19.0855 -19.0855 -18.9957 -18.9957 -18.9955 -18.9955 -18.4924 -18.4924 -18.4783 -18.4783 -18.3892 -18.3892 -18.3727 -18.3727 -18.3015 -18.3015 -18.2967 -18.2967 -18.1927 -18.1927 -18.1850 -18.1850 4.1943 4.1943 4.1948 4.1948 8.1950 8.1950 8.1967 8.1967 10.9323 10.9323 10.9326 10.9326 11.5704 11.5704 11.5715 11.5715 12.1379 12.1379 12.1394 12.1394 12.6620 12.6620 12.6638 12.6638 14.3432 14.3432 14.3453 14.3453 14.7470 14.7470 14.7483 14.7483 15.4438 15.4438 15.4519 15.4519 16.2264 16.2269 16.2288 16.2289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 3629 PWs) bands (ev): -42.3451 -42.3451 -42.3010 -42.3010 -42.2688 -42.2688 -42.2464 -42.2464 -19.1220 -19.1220 -19.1053 -19.1053 -19.0545 -19.0545 -18.9154 -18.9154 -18.5285 -18.5285 -18.5055 -18.5055 -18.4347 -18.4347 -18.3904 -18.3904 -18.3668 -18.3668 -18.2674 -18.2674 -18.2411 -18.2411 -18.1942 -18.1942 3.7816 3.7816 5.1468 5.1468 8.8482 8.8482 9.2114 9.2114 9.9037 9.9037 9.9866 9.9866 10.8905 10.8905 11.7277 11.7277 11.8237 11.8237 12.2200 12.2200 12.3018 12.3018 13.2613 13.2613 13.6938 13.6938 13.7669 13.7669 13.8496 13.8496 13.9553 13.9553 15.9286 15.9286 16.1580 16.1580 16.4036 16.4036 16.6112 16.6112 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 0.9853 0.9853 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1247 ( 3623 PWs) bands (ev): -42.3402 -42.3402 -42.3105 -42.3105 -42.2624 -42.2624 -42.2481 -42.2481 -19.1232 -19.1232 -19.1151 -19.1151 -19.0262 -19.0262 -18.9316 -18.9316 -18.5358 -18.5358 -18.5100 -18.5100 -18.4210 -18.4210 -18.3808 -18.3808 -18.3660 -18.3660 -18.2818 -18.2818 -18.2362 -18.2362 -18.1983 -18.1983 3.9511 3.9511 4.9044 4.9044 8.9596 8.9596 9.1987 9.1987 9.9412 9.9412 9.9861 9.9861 10.7307 10.7307 11.4398 11.4398 12.1094 12.1094 12.3505 12.3505 12.4980 12.4980 13.1280 13.1280 13.4480 13.4480 13.7363 13.7363 13.9252 13.9252 13.9502 13.9502 15.9516 15.9516 16.2632 16.2632 16.4386 16.4386 16.7915 16.7915 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 0.2059 0.2059 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2494 ( 3626 PWs) bands (ev): -42.3270 -42.3270 -42.3270 -42.3270 -42.2536 -42.2536 -42.2536 -42.2536 -19.1233 -19.1233 -19.1224 -19.1224 -18.9757 -18.9757 -18.9736 -18.9736 -18.5469 -18.5469 -18.5047 -18.5047 -18.4187 -18.4187 -18.3817 -18.3817 -18.3377 -18.3377 -18.3078 -18.3078 -18.2309 -18.2309 -18.2033 -18.2033 4.3929 4.3929 4.3947 4.3947 9.1221 9.1221 9.1258 9.1258 9.9585 9.9585 9.9650 9.9650 10.9406 10.9406 10.9412 10.9412 12.4203 12.4203 12.4223 12.4223 12.7554 12.7554 12.7637 12.7637 13.5908 13.5908 13.5910 13.5910 13.8696 13.8696 13.8729 13.8729 16.3127 16.3127 16.3201 16.3201 16.6358 16.6359 16.6420 16.6421 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 0.9392 0.9392 0.9238 0.9238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1337-0.0000 ( 3644 PWs) bands (ev): -42.3381 -42.3381 -42.2956 -42.2956 -42.2764 -42.2764 -42.2512 -42.2512 -19.1199 -19.1199 -19.0937 -19.0937 -19.0635 -19.0635 -18.9400 -18.9400 -18.5339 -18.5339 -18.5029 -18.5029 -18.4311 -18.4311 -18.3805 -18.3805 -18.3426 -18.3426 -18.2981 -18.2981 -18.2359 -18.2359 -18.1867 -18.1867 3.9598 3.9598 5.0948 5.0948 9.0382 9.0382 9.2138 9.2138 9.8215 9.8215 9.8419 9.8419 10.4206 10.4206 11.5207 11.5207 12.3176 12.3176 12.3179 12.3179 12.4025 12.4025 13.2540 13.2540 13.4990 13.4990 13.5702 13.5702 14.2102 14.2102 14.3924 14.3924 15.5285 15.5285 16.1437 16.1437 16.3058 16.3058 16.3826 16.3826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1337 0.1247 ( 3630 PWs) bands (ev): -42.3336 -42.3336 -42.3059 -42.3059 -42.2686 -42.2686 -42.2532 -42.2532 -19.1199 -19.1199 -19.1049 -19.1049 -19.0369 -19.0369 -18.9540 -18.9540 -18.5351 -18.5351 -18.5061 -18.5061 -18.4210 -18.4210 -18.3836 -18.3836 -18.3419 -18.3419 -18.3011 -18.3011 -18.2313 -18.2313 -18.1928 -18.1928 4.1117 4.1117 4.9130 4.9130 9.0794 9.0794 9.1634 9.1634 9.4725 9.4725 10.0647 10.0647 10.5479 10.5479 11.5982 11.5982 12.2535 12.2535 12.3928 12.3928 12.5545 12.5545 13.1074 13.1074 13.4450 13.4450 13.6815 13.6815 14.0990 14.0990 14.2038 14.2038 15.6397 15.6397 16.1612 16.1612 16.2369 16.2369 16.6168 16.6168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1337-0.2494 ( 3632 PWs) bands (ev): -42.3216 -42.3216 -42.3216 -42.3216 -42.2591 -42.2591 -42.2591 -42.2591 -19.1163 -19.1163 -19.1151 -19.1151 -18.9920 -18.9920 -18.9912 -18.9912 -18.5375 -18.5375 -18.5063 -18.5063 -18.4117 -18.4117 -18.3899 -18.3899 -18.3369 -18.3369 -18.3064 -18.3064 -18.2245 -18.2245 -18.2014 -18.2014 4.4964 4.4964 4.4981 4.4981 9.0985 9.0985 9.1074 9.1074 9.6210 9.6210 9.6233 9.6233 11.2403 11.2403 11.2410 11.2410 12.3875 12.3875 12.3931 12.3931 12.7741 12.7741 12.7829 12.7829 13.6651 13.6651 13.6654 13.6654 13.9601 13.9601 13.9627 13.9627 15.9275 15.9275 15.9322 15.9322 16.4291 16.4292 16.4306 16.4306 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 0.0196 0.0196 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2675-0.0000 ( 3638 PWs) bands (ev): -42.3194 -42.3194 -42.2960 -42.2960 -42.2815 -42.2815 -42.2645 -42.2645 -19.1096 -19.1096 -19.0868 -19.0868 -19.0544 -19.0544 -18.9971 -18.9971 -18.5402 -18.5402 -18.5078 -18.5078 -18.4043 -18.4043 -18.3788 -18.3788 -18.3254 -18.3254 -18.3052 -18.3052 -18.2274 -18.2274 -18.1950 -18.1950 4.4040 4.4040 4.8592 4.8592 9.1074 9.1074 9.1186 9.1186 9.7388 9.7388 9.8753 9.8753 10.3173 10.3173 11.0851 11.0851 12.2776 12.2776 12.5391 12.5391 12.8275 12.8275 13.2639 13.2639 13.3540 13.3540 13.4074 13.4074 14.6489 14.6489 14.8032 14.8032 15.0674 15.0674 15.6317 15.6317 16.5097 16.5097 16.6414 16.6416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2675 0.1247 ( 3645 PWs) bands (ev): -42.3167 -42.3167 -42.3010 -42.3010 -42.2774 -42.2774 -42.2663 -42.2663 -19.1057 -19.1057 -19.0874 -19.0874 -19.0479 -19.0479 -19.0057 -19.0057 -18.5331 -18.5331 -18.5066 -18.5066 -18.4113 -18.4113 -18.3919 -18.3919 -18.3173 -18.3173 -18.3013 -18.3013 -18.2245 -18.2245 -18.2001 -18.2001 4.4930 4.4930 4.8215 4.8215 8.8761 8.8761 8.9572 8.9572 9.5877 9.5877 9.7567 9.7567 10.9069 10.9069 11.4669 11.4669 12.2528 12.2528 12.4239 12.4239 12.7608 12.7608 12.9592 12.9592 13.4390 13.4390 13.5782 13.5782 14.4114 14.4114 14.7342 14.7342 15.1336 15.1336 15.7900 15.7900 16.2916 16.2916 16.5319 16.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2675-0.2494 ( 3646 PWs) bands (ev): -42.3096 -42.3096 -42.3096 -42.3096 -42.2710 -42.2710 -42.2710 -42.2710 -19.0962 -19.0962 -19.0951 -19.0951 -19.0274 -19.0274 -19.0269 -19.0269 -18.5206 -18.5206 -18.5101 -18.5101 -18.4134 -18.4134 -18.4083 -18.4083 -18.3122 -18.3122 -18.2961 -18.2961 -18.2191 -18.2191 -18.2078 -18.2078 4.6827 4.6827 4.6836 4.6836 8.7329 8.7329 8.7373 8.7373 9.6311 9.6311 9.6333 9.6333 11.6459 11.6459 11.6484 11.6484 12.1852 12.1852 12.1901 12.1901 12.7148 12.7148 12.7184 12.7184 13.6865 13.6865 13.6867 13.6867 14.2310 14.2310 14.2325 14.2325 15.6579 15.6579 15.6620 15.6620 16.4336 16.4336 16.4382 16.4383 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 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 = 0.3750-0.0000-0.0000 ( 3633 PWs) bands (ev): -42.3140 -42.3140 -42.2851 -42.2851 -42.2676 -42.2676 -42.2605 -42.2605 -19.1112 -19.1112 -19.0950 -19.0950 -19.0817 -19.0817 -18.9858 -18.9858 -18.5346 -18.5346 -18.4835 -18.4835 -18.4444 -18.4444 -18.4086 -18.4086 -18.3696 -18.3696 -18.3247 -18.3247 -18.3018 -18.3018 -18.2500 -18.2500 4.7899 4.7899 5.7953 5.7953 7.6644 7.6644 7.8164 7.8164 10.4899 10.4899 10.5800 10.5800 11.2432 11.2432 11.6278 11.6278 11.7581 11.7581 12.0540 12.0540 12.5089 12.5089 12.5625 12.5625 12.8559 12.8559 13.4674 13.4674 13.4896 13.4896 13.6607 13.6607 16.5289 16.5289 16.8087 16.8087 16.9896 16.9896 17.1044 17.1045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1247 ( 3637 PWs) bands (ev): -42.3106 -42.3106 -42.2910 -42.2910 -42.2649 -42.2649 -42.2607 -42.2607 -19.1120 -19.1120 -19.0988 -19.0988 -19.0636 -19.0636 -18.9976 -18.9976 -18.5305 -18.5305 -18.4988 -18.4988 -18.4341 -18.4341 -18.4003 -18.4003 -18.3822 -18.3822 -18.3281 -18.3281 -18.2897 -18.2897 -18.2555 -18.2555 4.9207 4.9207 5.6266 5.6266 7.7002 7.7002 7.8151 7.8151 10.5092 10.5092 10.5634 10.5634 11.2112 11.2112 11.6236 11.6236 11.7839 11.7839 12.0722 12.0722 12.5077 12.5077 12.5135 12.5135 12.9346 12.9346 13.3989 13.3989 13.4529 13.4529 13.5695 13.5695 16.6102 16.6102 16.8023 16.8023 17.1298 17.1300 17.1646 17.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2494 ( 3620 PWs) bands (ev): -42.3017 -42.3017 -42.3017 -42.3017 -42.2619 -42.2619 -42.2619 -42.2619 -19.1073 -19.1073 -19.1063 -19.1063 -19.0292 -19.0292 -19.0275 -19.0275 -18.5299 -18.5299 -18.5030 -18.5030 -18.4230 -18.4230 -18.4196 -18.4196 -18.3698 -18.3698 -18.3334 -18.3334 -18.2787 -18.2787 -18.2633 -18.2633 5.2548 5.2548 5.2564 5.2564 7.7733 7.7733 7.7746 7.7746 10.5278 10.5278 10.5347 10.5347 11.3628 11.3628 11.3645 11.3645 11.9885 11.9885 11.9970 11.9970 12.4751 12.4751 12.4752 12.4752 13.1713 13.1713 13.1779 13.1779 13.4536 13.4536 13.4595 13.4595 16.8213 16.8213 16.8241 16.8241 17.1632 17.1633 17.1685 17.1686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1337-0.0000 ( 3629 PWs) bands (ev): -42.3099 -42.3099 -42.2823 -42.2823 -42.2730 -42.2730 -42.2618 -42.2618 -19.1100 -19.1100 -19.1026 -19.1026 -19.0871 -19.0871 -19.0083 -19.0083 -18.5564 -18.5564 -18.4920 -18.4920 -18.4316 -18.4316 -18.3942 -18.3942 -18.3625 -18.3625 -18.3517 -18.3517 -18.2721 -18.2721 -18.2218 -18.2218 4.9236 4.9236 5.7644 5.7644 7.7472 7.7472 7.9098 7.9098 10.2316 10.2316 10.3892 10.3892 10.8358 10.8358 11.7160 11.7160 11.8102 11.8102 12.3415 12.3415 12.5130 12.5130 12.7487 12.7487 13.1214 13.1214 13.4841 13.4841 13.7363 13.7363 13.8475 13.8475 15.6796 15.6796 16.4229 16.4229 16.7407 16.7407 17.0522 17.0525 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 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1337 0.1247 ( 3624 PWs) bands (ev): -42.3068 -42.3068 -42.2887 -42.2887 -42.2691 -42.2691 -42.2625 -42.2625 -19.1126 -19.1126 -19.1044 -19.1044 -19.0722 -19.0722 -19.0180 -19.0180 -18.5474 -18.5474 -18.5013 -18.5013 -18.4323 -18.4323 -18.4080 -18.4080 -18.3607 -18.3607 -18.3321 -18.3321 -18.2696 -18.2696 -18.2318 -18.2318 5.0413 5.0413 5.6375 5.6375 7.7542 7.7542 7.8836 7.8836 10.1283 10.1283 10.4895 10.4895 10.9719 10.9719 11.7168 11.7168 11.8572 11.8572 12.2801 12.2801 12.5191 12.5191 12.6372 12.6372 13.1322 13.1322 13.4135 13.4135 13.6033 13.6033 13.7019 13.7019 15.8880 15.8880 16.6209 16.6209 16.8437 16.8437 17.0366 17.0368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1337-0.2494 ( 3624 PWs) bands (ev): -42.2987 -42.2987 -42.2987 -42.2987 -42.2648 -42.2648 -42.2648 -42.2648 -19.1108 -19.1108 -19.1090 -19.1090 -19.0433 -19.0433 -19.0431 -19.0431 -18.5291 -18.5291 -18.5190 -18.5190 -18.4344 -18.4344 -18.4186 -18.4186 -18.3560 -18.3560 -18.3165 -18.3165 -18.2629 -18.2629 -18.2478 -18.2478 5.3336 5.3336 5.3351 5.3351 7.8085 7.8085 7.8099 7.8099 10.2543 10.2543 10.2594 10.2594 11.4646 11.4646 11.4670 11.4670 12.0278 12.0278 12.0355 12.0355 12.5616 12.5616 12.5641 12.5641 13.2564 13.2564 13.2602 13.2602 13.4901 13.4901 13.4930 13.4930 16.4247 16.4247 16.4252 16.4252 17.0195 17.0195 17.0242 17.0242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2675-0.0000 ( 3625 PWs) bands (ev): -42.2990 -42.2990 -42.2851 -42.2851 -42.2754 -42.2754 -42.2673 -42.2673 -19.1128 -19.1128 -19.1074 -19.1074 -19.0876 -19.0876 -19.0545 -19.0545 -18.5625 -18.5625 -18.5268 -18.5268 -18.4259 -18.4259 -18.3956 -18.3956 -18.3613 -18.3613 -18.3221 -18.3221 -18.2277 -18.2277 -18.2053 -18.2053 5.2574 5.2574 5.5974 5.5974 7.9277 7.9277 8.0155 8.0155 9.8985 9.8985 10.1023 10.1023 10.6909 10.6909 11.2462 11.2462 12.2101 12.2101 12.4609 12.4609 12.6981 12.6981 12.8164 12.8164 13.6077 13.6077 13.9048 13.9048 14.0838 14.0838 14.4114 14.4114 14.7240 14.7240 15.4055 15.4055 15.9451 15.9451 16.3880 16.3880 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 0.5382 0.5382 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 = 0.3750 0.2675 0.1247 ( 3627 PWs) bands (ev): -42.2971 -42.2971 -42.2872 -42.2872 -42.2742 -42.2742 -42.2685 -42.2685 -19.1133 -19.1133 -19.1069 -19.1069 -19.0834 -19.0834 -19.0593 -19.0593 -18.5506 -18.5506 -18.5214 -18.5214 -18.4418 -18.4418 -18.4245 -18.4245 -18.3295 -18.3295 -18.3058 -18.3058 -18.2362 -18.2362 -18.2171 -18.2171 5.3274 5.3274 5.5733 5.5733 7.8707 7.8707 7.9445 7.9445 9.8728 9.8728 10.0712 10.0712 11.0126 11.0126 11.4559 11.4559 12.1020 12.1020 12.3674 12.3674 12.6658 12.6658 12.7090 12.7090 13.4059 13.4059 13.4964 13.4964 13.9137 13.9137 14.1447 14.1447 15.1767 15.1767 15.7598 15.7598 16.4077 16.4077 16.6707 16.6708 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 0.3767 0.3767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2675-0.2494 ( 3626 PWs) bands (ev): -42.2922 -42.2922 -42.2922 -42.2922 -42.2713 -42.2713 -42.2713 -42.2713 -19.1113 -19.1113 -19.1093 -19.1093 -19.0724 -19.0724 -19.0707 -19.0707 -18.5256 -18.5256 -18.5245 -18.5245 -18.4564 -18.4564 -18.4473 -18.4473 -18.3038 -18.3038 -18.2862 -18.2862 -18.2462 -18.2462 -18.2363 -18.2363 5.4735 5.4735 5.4742 5.4742 7.8425 7.8425 7.8435 7.8435 9.9597 9.9597 9.9612 9.9612 11.6144 11.6144 11.6149 11.6149 11.9573 11.9573 11.9587 11.9587 12.6793 12.6793 12.6811 12.6811 13.2894 13.2894 13.2897 13.2897 13.7182 13.7182 13.7183 13.7183 16.0343 16.0343 16.0351 16.0351 16.7091 16.7092 16.7097 16.7097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 3654 PWs) bands (ev): -42.2837 -42.2837 -42.2837 -42.2837 -42.2728 -42.2728 -42.2728 -42.2728 -19.1063 -19.1063 -19.1063 -19.1063 -19.0517 -19.0517 -19.0517 -19.0517 -18.5067 -18.5067 -18.5067 -18.5067 -18.4298 -18.4298 -18.4298 -18.4298 -18.3487 -18.3487 -18.3487 -18.3487 -18.3069 -18.3069 -18.3069 -18.3069 6.1068 6.1068 6.1068 6.1068 6.7009 6.7009 6.7009 6.7009 11.0494 11.0494 11.0494 11.0494 11.4249 11.4249 11.4249 11.4249 11.9602 11.9602 11.9602 11.9602 12.0149 12.0149 12.0149 12.0149 13.0488 13.0488 13.0488 13.0488 13.5710 13.5710 13.5710 13.5710 16.8971 16.8971 16.8971 16.8971 17.1967 17.1967 17.1967 17.1968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1247 ( 3634 PWs) bands (ev): -42.2821 -42.2821 -42.2821 -42.2821 -42.2744 -42.2744 -42.2744 -42.2744 -19.0978 -19.0978 -19.0978 -19.0978 -19.0592 -19.0592 -19.0592 -19.0592 -18.4991 -18.4991 -18.4991 -18.4991 -18.4469 -18.4469 -18.4469 -18.4469 -18.3373 -18.3373 -18.3373 -18.3373 -18.3095 -18.3095 -18.3095 -18.3095 6.1910 6.1910 6.1910 6.1910 6.6114 6.6114 6.6114 6.6114 11.1101 11.1101 11.1101 11.1101 11.3922 11.3922 11.3922 11.3922 11.9659 11.9659 11.9659 11.9659 11.9935 11.9935 11.9935 11.9935 13.0636 13.0636 13.0636 13.0636 13.4370 13.4370 13.4370 13.4370 16.9616 16.9616 16.9616 16.9616 17.2266 17.2266 17.2266 17.2266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2494 ( 3616 PWs) bands (ev): -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -19.0786 -19.0786 -19.0786 -19.0786 -19.0774 -19.0774 -19.0774 -19.0774 -18.4817 -18.4817 -18.4817 -18.4817 -18.4721 -18.4721 -18.4721 -18.4721 -18.3241 -18.3241 -18.3241 -18.3241 -18.3156 -18.3156 -18.3156 -18.3156 6.3982 6.3982 6.3982 6.3982 6.3988 6.3988 6.3988 6.3988 11.2626 11.2626 11.2626 11.2626 11.2663 11.2663 11.2663 11.2663 11.9672 11.9672 11.9672 11.9672 11.9733 11.9733 11.9733 11.9733 13.1907 13.1907 13.1907 13.1907 13.1989 13.1989 13.1989 13.1989 17.1550 17.1550 17.1550 17.1550 17.1554 17.1554 17.1554 17.1554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1337 0.0000 ( 3632 PWs) bands (ev): -42.2837 -42.2837 -42.2837 -42.2837 -42.2728 -42.2728 -42.2728 -42.2728 -19.1205 -19.1205 -19.0984 -19.0984 -19.0695 -19.0695 -19.0676 -19.0676 -18.5580 -18.5580 -18.4793 -18.4793 -18.4312 -18.4312 -18.4231 -18.4231 -18.3730 -18.3730 -18.3495 -18.3495 -18.2855 -18.2855 -18.2422 -18.2422 6.1348 6.1348 6.1349 6.1349 6.8053 6.8053 6.8110 6.8110 10.5518 10.5518 10.5546 10.5546 11.4220 11.4220 11.4306 11.4306 12.0991 12.0991 12.1021 12.1021 12.2652 12.2652 12.2736 12.2736 13.4416 13.4416 13.4433 13.4433 13.5672 13.5672 13.5676 13.5676 16.0981 16.0981 16.1087 16.1087 16.8858 16.8858 16.9000 16.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1337 0.1247 ( 3630 PWs) bands (ev): -42.2821 -42.2821 -42.2821 -42.2821 -42.2744 -42.2744 -42.2744 -42.2744 -19.1131 -19.1131 -19.0944 -19.0944 -19.0750 -19.0750 -19.0730 -19.0730 -18.5455 -18.5455 -18.4785 -18.4785 -18.4613 -18.4613 -18.4293 -18.4293 -18.3589 -18.3589 -18.3221 -18.3221 -18.2942 -18.2942 -18.2525 -18.2525 6.2240 6.2240 6.2246 6.2246 6.6972 6.6972 6.7018 6.7018 10.7085 10.7085 10.7116 10.7116 11.4077 11.4077 11.4124 11.4124 11.9858 11.9858 11.9886 11.9886 12.2748 12.2748 12.2824 12.2824 13.3166 13.3166 13.3168 13.3168 13.4362 13.4362 13.4373 13.4373 16.3519 16.3519 16.3598 16.3598 17.0021 17.0021 17.0135 17.0135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1337-0.2494 ( 3624 PWs) bands (ev): -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -42.2782 -19.0986 -19.0986 -19.0895 -19.0895 -19.0873 -19.0873 -19.0796 -19.0796 -18.5168 -18.5168 -18.5019 -18.5019 -18.4759 -18.4759 -18.4372 -18.4372 -18.3386 -18.3386 -18.3093 -18.3093 -18.2849 -18.2849 -18.2783 -18.2783 6.4495 6.4495 6.4513 6.4513 6.4530 6.4530 6.4558 6.4558 11.0920 11.0920 11.0947 11.0947 11.0972 11.0972 11.1038 11.1038 12.1076 12.1076 12.1107 12.1107 12.1150 12.1150 12.1204 12.1204 13.2531 13.2531 13.2540 13.2540 13.2567 13.2567 13.2589 13.2589 16.8697 16.8697 16.8702 16.8702 16.8714 16.8714 16.8729 16.8729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2675 0.0000 ( 3634 PWs) bands (ev): -42.2835 -42.2835 -42.2835 -42.2835 -42.2728 -42.2728 -42.2728 -42.2728 -19.1247 -19.1247 -19.1076 -19.1076 -19.0964 -19.0964 -19.0913 -19.0913 -18.5644 -18.5644 -18.5281 -18.5281 -18.4343 -18.4343 -18.4221 -18.4221 -18.3547 -18.3547 -18.3360 -18.3360 -18.2269 -18.2269 -18.2091 -18.2091 6.2002 6.2002 6.2003 6.2003 6.9640 6.9640 6.9680 6.9680 10.2389 10.2389 10.2390 10.2390 10.9793 10.9793 10.9832 10.9832 12.4116 12.4116 12.4233 12.4233 12.5822 12.5822 12.5978 12.5978 13.8093 13.8093 13.8118 13.8118 14.3055 14.3055 14.3190 14.3190 15.0032 15.0032 15.0253 15.0253 15.7126 15.7126 15.7243 15.7243 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 0.9992 0.9992 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2675 0.1247 ( 3628 PWs) bands (ev): -42.2820 -42.2820 -42.2820 -42.2820 -42.2743 -42.2743 -42.2743 -42.2743 -19.1213 -19.1213 -19.1088 -19.1088 -19.0959 -19.0959 -19.0956 -19.0956 -18.5504 -18.5504 -18.5184 -18.5184 -18.4604 -18.4604 -18.4425 -18.4425 -18.3288 -18.3288 -18.3089 -18.3089 -18.2412 -18.2412 -18.2232 -18.2232 6.2939 6.2939 6.2942 6.2942 6.8302 6.8302 6.8334 6.8334 10.4430 10.4430 10.4435 10.4435 11.0643 11.0643 11.0674 11.0674 12.2303 12.2303 12.2341 12.2341 12.4942 12.4942 12.5034 12.5034 13.5924 13.5924 13.5939 13.5939 13.7707 13.7707 13.7728 13.7728 15.6232 15.6232 15.6302 15.6302 16.2117 16.2117 16.2179 16.2179 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2675-0.2494 ( 3616 PWs) bands (ev): -42.2782 -42.2782 -42.2782 -42.2782 -42.2781 -42.2781 -42.2781 -42.2781 -19.1153 -19.1153 -19.1092 -19.1092 -19.1024 -19.1024 -19.0964 -19.0964 -18.5232 -18.5232 -18.5016 -18.5016 -18.4959 -18.4959 -18.4664 -18.4664 -18.2918 -18.2918 -18.2701 -18.2701 -18.2684 -18.2684 -18.2545 -18.2545 6.5392 6.5392 6.5406 6.5406 6.5458 6.5458 6.5476 6.5476 10.8915 10.8915 10.8933 10.8933 10.9033 10.9033 10.9059 10.9059 12.2249 12.2249 12.2308 12.2308 12.2359 12.2359 12.2389 12.2389 13.4201 13.4201 13.4208 13.4208 13.4215 13.4215 13.4221 13.4221 16.4501 16.4501 16.4505 16.4505 16.4505 16.4505 16.4507 16.4507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0000 0.1247 ( 3639 PWs) bands (ev): -42.3627 -42.3627 -42.3264 -42.3264 -42.2636 -42.2636 -42.2426 -42.2426 -19.1409 -19.1409 -19.1207 -19.1207 -19.0045 -19.0045 -18.8870 -18.8870 -18.5341 -18.5341 -18.5061 -18.5061 -18.4086 -18.4086 -18.3735 -18.3735 -18.3186 -18.3186 -18.2337 -18.2337 -18.1812 -18.1812 -18.1487 -18.1487 3.3361 3.3361 4.4610 4.4610 8.9222 8.9222 9.0700 9.0700 10.0763 10.0763 10.8517 10.8517 11.0777 11.0777 11.5384 11.5384 12.0663 12.0663 12.1454 12.1454 12.9219 12.9219 13.2029 13.2029 14.1506 14.1506 14.3002 14.3002 14.4556 14.4556 14.8061 14.8061 15.1987 15.1987 15.8776 15.8776 15.9897 15.9897 16.3326 16.3326 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1250-0.1337 0.1247 ( 3634 PWs) bands (ev): -42.3543 -42.3543 -42.3202 -42.3202 -42.2714 -42.2714 -42.2496 -42.2496 -19.1306 -19.1306 -19.1043 -19.1043 -19.0125 -19.0125 -18.9101 -18.9101 -18.5194 -18.5194 -18.4911 -18.4911 -18.4114 -18.4114 -18.3721 -18.3721 -18.3076 -18.3076 -18.2535 -18.2535 -18.1917 -18.1917 -18.1577 -18.1577 3.5224 3.5224 4.4677 4.4677 8.6159 8.6159 9.1489 9.1489 9.8202 9.8202 10.8935 10.8935 11.2467 11.2467 11.5487 11.5487 11.9492 11.9492 12.4746 12.4746 12.8094 12.8094 13.1004 13.1004 13.9560 13.9560 14.5081 14.5081 14.6780 14.6780 14.8890 14.8890 15.1940 15.1940 15.7607 15.7607 15.9937 15.9938 16.1980 16.1981 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 0.0262 0.0262 0.0000 0.0000 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 =-0.1250-0.2675 0.1247 ( 3639 PWs) bands (ev): -42.3327 -42.3327 -42.3131 -42.3131 -42.2824 -42.2824 -42.2674 -42.2674 -19.1030 -19.1030 -19.0787 -19.0787 -19.0170 -19.0170 -18.9656 -18.9656 -18.4976 -18.4976 -18.4732 -18.4732 -18.3970 -18.3970 -18.3633 -18.3633 -18.3029 -18.3029 -18.2831 -18.2831 -18.2066 -18.2066 -18.1820 -18.1820 3.9670 3.9670 4.3546 4.3546 8.3582 8.3582 8.5787 8.5787 10.3982 10.3982 10.9203 10.9203 11.2244 11.2244 11.3282 11.3282 12.2351 12.2351 12.4989 12.4989 12.6477 12.6477 12.8967 12.8967 13.8135 13.8135 14.2157 14.2157 14.9520 14.9520 15.2287 15.2287 15.4178 15.4178 15.7586 15.7586 16.1068 16.1068 16.2202 16.2202 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0000 0.1247 ( 3623 PWs) bands (ev): -42.3402 -42.3402 -42.3105 -42.3105 -42.2624 -42.2624 -42.2481 -42.2481 -19.1232 -19.1232 -19.1151 -19.1151 -19.0262 -19.0262 -18.9316 -18.9316 -18.5358 -18.5358 -18.5100 -18.5100 -18.4210 -18.4210 -18.3808 -18.3808 -18.3660 -18.3660 -18.2818 -18.2818 -18.2362 -18.2362 -18.1983 -18.1983 3.9511 3.9511 4.9044 4.9044 8.9596 8.9596 9.1987 9.1987 9.9412 9.9412 9.9861 9.9861 10.7307 10.7307 11.4398 11.4398 12.1094 12.1094 12.3505 12.3505 12.4980 12.4980 13.1280 13.1280 13.4480 13.4480 13.7363 13.7363 13.9252 13.9252 13.9502 13.9502 15.9517 15.9517 16.2632 16.2632 16.4386 16.4386 16.7915 16.7915 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 0.2059 0.2059 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1337 0.1247 ( 3630 PWs) bands (ev): -42.3336 -42.3336 -42.3059 -42.3059 -42.2686 -42.2686 -42.2532 -42.2532 -19.1199 -19.1199 -19.1049 -19.1049 -19.0369 -19.0369 -18.9540 -18.9540 -18.5351 -18.5351 -18.5061 -18.5061 -18.4210 -18.4210 -18.3836 -18.3836 -18.3419 -18.3419 -18.3011 -18.3011 -18.2313 -18.2313 -18.1928 -18.1928 4.1117 4.1117 4.9130 4.9130 9.0794 9.0794 9.1634 9.1634 9.4725 9.4725 10.0647 10.0647 10.5479 10.5479 11.5982 11.5982 12.2535 12.2535 12.3928 12.3928 12.5545 12.5545 13.1074 13.1074 13.4450 13.4450 13.6815 13.6815 14.0990 14.0990 14.2038 14.2038 15.6397 15.6397 16.1612 16.1612 16.2369 16.2369 16.6168 16.6168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.2675 0.1247 ( 3645 PWs) bands (ev): -42.3167 -42.3167 -42.3010 -42.3010 -42.2774 -42.2774 -42.2663 -42.2663 -19.1057 -19.1057 -19.0874 -19.0874 -19.0479 -19.0479 -19.0057 -19.0057 -18.5331 -18.5331 -18.5066 -18.5066 -18.4113 -18.4113 -18.3919 -18.3919 -18.3173 -18.3173 -18.3013 -18.3013 -18.2245 -18.2245 -18.2001 -18.2001 4.4930 4.4930 4.8215 4.8215 8.8761 8.8761 8.9572 8.9572 9.5877 9.5877 9.7567 9.7567 10.9069 10.9069 11.4669 11.4669 12.2528 12.2528 12.4239 12.4239 12.7608 12.7608 12.9592 12.9592 13.4390 13.4390 13.5782 13.5782 14.4114 14.4114 14.7342 14.7342 15.1336 15.1336 15.7900 15.7900 16.2916 16.2916 16.5319 16.5319 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 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 =-0.3750 0.0000 0.1247 ( 3637 PWs) bands (ev): -42.3106 -42.3106 -42.2910 -42.2910 -42.2649 -42.2649 -42.2607 -42.2607 -19.1120 -19.1120 -19.0988 -19.0988 -19.0636 -19.0636 -18.9976 -18.9976 -18.5305 -18.5305 -18.4988 -18.4988 -18.4341 -18.4341 -18.4003 -18.4003 -18.3822 -18.3822 -18.3281 -18.3281 -18.2897 -18.2897 -18.2555 -18.2555 4.9207 4.9207 5.6266 5.6266 7.7002 7.7002 7.8151 7.8151 10.5092 10.5092 10.5634 10.5634 11.2112 11.2112 11.6236 11.6236 11.7839 11.7839 12.0722 12.0722 12.5077 12.5077 12.5135 12.5135 12.9346 12.9346 13.3989 13.3989 13.4529 13.4529 13.5695 13.5695 16.6102 16.6102 16.8023 16.8023 17.1297 17.1298 17.1645 17.1646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.1337 0.1247 ( 3624 PWs) bands (ev): -42.3068 -42.3068 -42.2887 -42.2887 -42.2691 -42.2691 -42.2625 -42.2625 -19.1126 -19.1126 -19.1044 -19.1044 -19.0722 -19.0722 -19.0180 -19.0180 -18.5474 -18.5474 -18.5013 -18.5013 -18.4323 -18.4323 -18.4080 -18.4080 -18.3607 -18.3607 -18.3321 -18.3321 -18.2696 -18.2696 -18.2318 -18.2318 5.0413 5.0413 5.6375 5.6375 7.7542 7.7542 7.8836 7.8836 10.1283 10.1283 10.4895 10.4895 10.9719 10.9719 11.7168 11.7168 11.8572 11.8572 12.2801 12.2801 12.5191 12.5191 12.6372 12.6372 13.1322 13.1322 13.4135 13.4135 13.6033 13.6033 13.7019 13.7019 15.8880 15.8880 16.6209 16.6209 16.8437 16.8437 17.0366 17.0367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2675 0.1247 ( 3627 PWs) bands (ev): -42.2971 -42.2971 -42.2872 -42.2872 -42.2742 -42.2742 -42.2685 -42.2685 -19.1133 -19.1133 -19.1069 -19.1069 -19.0834 -19.0834 -19.0593 -19.0593 -18.5506 -18.5506 -18.5214 -18.5214 -18.4418 -18.4418 -18.4245 -18.4245 -18.3295 -18.3295 -18.3058 -18.3058 -18.2362 -18.2362 -18.2171 -18.2171 5.3274 5.3274 5.5733 5.5733 7.8707 7.8707 7.9445 7.9445 9.8728 9.8728 10.0712 10.0712 11.0126 11.0126 11.4559 11.4559 12.1020 12.1020 12.3674 12.3674 12.6658 12.6658 12.7090 12.7090 13.4059 13.4059 13.4964 13.4964 13.9137 13.9137 14.1447 14.1447 15.1767 15.1767 15.7598 15.7598 16.4077 16.4077 16.6707 16.6707 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 0.3767 0.3767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9069 ev ! total energy = -504.68181215 Ry Harris-Foulkes estimate = -504.68181209 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.64757782 Ry hartree contribution = 96.10827395 Ry xc contribution = -86.21772473 Ry ewald contribution = -376.92456782 Ry smearing contrib. (-TS) = -0.00021573 Ry convergence has been achieved in 10 iterations Writing output data file TiB.save init_run : 12.81s CPU 24.85s WALL ( 1 calls) electrons : 269.84s CPU 273.54s WALL ( 1 calls) Called by init_run: wfcinit : 9.31s CPU 10.99s WALL ( 1 calls) potinit : 0.26s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 236.40s CPU 238.21s WALL ( 10 calls) sum_band : 28.82s CPU 29.29s WALL ( 10 calls) v_of_rho : 0.17s CPU 1.20s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.15s CPU 0.78s WALL ( 11 calls) newd : 4.49s CPU 4.75s WALL ( 11 calls) mix_rho : 0.26s CPU 1.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.36s WALL ( 1134 calls) cegterg : 230.59s CPU 232.23s WALL ( 540 calls) Called by sum_band: sum_band:bec : 3.53s CPU 3.63s WALL ( 540 calls) addusdens : 1.52s CPU 1.51s WALL ( 10 calls) Called by *egterg: h_psi : 115.71s CPU 118.06s WALL ( 2600 calls) s_psi : 13.61s CPU 13.68s WALL ( 2600 calls) g_psi : 0.12s CPU 0.15s WALL ( 2006 calls) cdiaghg : 73.04s CPU 72.53s WALL ( 2546 calls) cegterg:over : 15.93s CPU 15.44s WALL ( 2006 calls) cegterg:upda : 2.92s CPU 3.51s WALL ( 2006 calls) cegterg:last : 1.38s CPU 1.57s WALL ( 540 calls) Called by h_psi: h_psi:vloc : 89.69s CPU 91.04s WALL ( 2600 calls) h_psi:vnl : 25.93s CPU 26.82s WALL ( 2600 calls) add_vuspsi : 9.70s CPU 10.47s WALL ( 2600 calls) General routines calbec : 21.76s CPU 21.79s WALL ( 3140 calls) fft : 0.51s CPU 1.72s WALL ( 325 calls) ffts : 0.03s CPU 0.09s WALL ( 84 calls) fftw : 101.70s CPU 102.29s WALL ( 507972 calls) interpolate : 0.11s CPU 0.16s WALL ( 84 calls) Parallel routines fft_scatter : 74.92s CPU 74.25s WALL ( 508381 calls) PWSCF : 4m53.45s CPU 5m40.11s WALL This run was terminated on: 16: 8:55 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=