Program PWSCF v.5.1.1 starts on 27Jul2015 at 19:30:50 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 75 58 16 2277 1542 240 Max 76 59 17 2281 1556 244 Sum 2405 1857 539 72929 49571 7735 bravais-lattice index = 14 lattice parameter (alat) = 12.6423 a.u. unit-cell volume = 1177.2009 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 12.642267 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.608761 celldm(5)= 0.608761 celldm(6)= 0.608761 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.608761 0.793353 0.000000 ) a(3) = ( 0.608761 0.300208 0.734360 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.767327 -0.515284 ) b(2) = ( 0.000000 1.260472 -0.515284 ) b(3) = ( 0.000000 0.000000 1.361730 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 63 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 0.2723460), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5446919), wk = 0.0160000 k( 4) = ( 0.0000000 0.2520945 -0.1030567), wk = 0.0160000 k( 5) = ( 0.0000000 0.2520945 0.1692892), wk = 0.0160000 k( 6) = ( 0.0000000 0.2520945 0.4416352), wk = 0.0160000 k( 7) = ( 0.0000000 0.2520945 -0.6477487), wk = 0.0160000 k( 8) = ( 0.0000000 0.2520945 -0.3754027), wk = 0.0160000 k( 9) = ( 0.0000000 0.5041890 -0.2061135), wk = 0.0160000 k( 10) = ( 0.0000000 0.5041890 0.0662325), wk = 0.0160000 k( 11) = ( 0.0000000 0.5041890 0.3385784), wk = 0.0160000 k( 12) = ( 0.0000000 0.5041890 -0.7508054), wk = 0.0160000 k( 13) = ( 0.0000000 0.5041890 -0.4784594), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1534654 -0.1030567), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1534654 0.1692892), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1534654 0.4416352), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1534654 -0.6477487), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1534654 -0.3754027), wk = 0.0160000 k( 19) = ( 0.2000000 0.0986291 -0.2061135), wk = 0.0160000 k( 20) = ( 0.2000000 0.0986291 0.0662325), wk = 0.0160000 k( 21) = ( 0.2000000 0.0986291 0.3385784), wk = 0.0160000 k( 22) = ( 0.2000000 0.0986291 -0.7508054), wk = 0.0160000 k( 23) = ( 0.2000000 0.0986291 -0.4784594), wk = 0.0160000 k( 24) = ( 0.2000000 0.3507236 -0.3091702), wk = 0.0160000 k( 25) = ( 0.2000000 0.3507236 -0.0368243), wk = 0.0160000 k( 26) = ( 0.2000000 0.3507236 0.2355217), wk = 0.0160000 k( 27) = ( 0.2000000 0.3507236 -0.8538621), wk = 0.0160000 k( 28) = ( 0.2000000 0.3507236 -0.5815162), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6576544 0.1030567), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6576544 0.3754027), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6576544 0.6477487), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6576544 -0.4416352), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6576544 -0.1692892), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4055599 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4055599 0.2723460), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4055599 0.5446919), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4055599 -0.5446919), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4055599 -0.2723460), wk = 0.0160000 k( 39) = ( 0.4000000 -0.3069308 -0.2061135), wk = 0.0160000 k( 40) = ( 0.4000000 -0.3069308 0.0662325), wk = 0.0160000 k( 41) = ( 0.4000000 -0.3069308 0.3385784), wk = 0.0160000 k( 42) = ( 0.4000000 -0.3069308 -0.7508054), wk = 0.0160000 k( 43) = ( 0.4000000 -0.3069308 -0.4784594), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0548363 -0.3091702), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0548363 -0.0368243), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0548363 0.2355217), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0548363 -0.8538621), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0548363 -0.5815162), wk = 0.0160000 k( 49) = ( 0.4000000 0.1972582 -0.4122270), wk = 0.0160000 k( 50) = ( 0.4000000 0.1972582 -0.1398810), wk = 0.0160000 k( 51) = ( 0.4000000 0.1972582 0.1324649), wk = 0.0160000 k( 52) = ( 0.4000000 0.1972582 -0.9569189), wk = 0.0160000 k( 53) = ( 0.4000000 0.1972582 -0.6845729), wk = 0.0160000 k( 54) = ( 0.4000000 -0.8111198 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.8111198 0.2723460), wk = 0.0160000 k( 56) = ( 0.4000000 -0.8111198 0.5446919), wk = 0.0160000 k( 57) = ( 0.4000000 -0.8111198 -0.5446919), wk = 0.0160000 k( 58) = ( 0.4000000 -0.8111198 -0.2723460), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5590253 -0.1030567), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5590253 0.1692892), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5590253 0.4416352), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5590253 -0.6477487), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5590253 -0.3754027), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 72929 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 49571 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 404, 70) NL pseudopotentials 0.84 Mb ( 202, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2280) G-vector shells 0.01 Mb ( 1856) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 404, 280) Each subspace H/S matrix 1.20 Mb ( 280, 280) Each matrix 0.58 Mb ( 272, 2, 70) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 57.99889, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 2.4 total cpu time spent up to now is 52.7 secs total energy = -330.23773861 Ry Harris-Foulkes estimate = -330.43054631 Ry estimated scf accuracy < 0.49404172 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.9 secs total energy = -330.09551163 Ry Harris-Foulkes estimate = -330.57418390 Ry estimated scf accuracy < 3.34124454 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 2.6 total cpu time spent up to now is 93.9 secs total energy = -330.36827409 Ry Harris-Foulkes estimate = -330.38805220 Ry estimated scf accuracy < 0.10183022 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.2 total cpu time spent up to now is 115.9 secs total energy = -330.38253171 Ry Harris-Foulkes estimate = -330.38511721 Ry estimated scf accuracy < 0.01997453 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 3.6 total cpu time spent up to now is 136.0 secs total energy = -330.38194712 Ry Harris-Foulkes estimate = -330.38361739 Ry estimated scf accuracy < 0.00526261 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.07E-06, avg # of iterations = 5.3 total cpu time spent up to now is 163.6 secs total energy = -330.38277330 Ry Harris-Foulkes estimate = -330.38289998 Ry estimated scf accuracy < 0.00030659 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 190.4 secs total energy = -330.38281501 Ry Harris-Foulkes estimate = -330.38283392 Ry estimated scf accuracy < 0.00008348 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 209.7 secs total energy = -330.38282784 Ry Harris-Foulkes estimate = -330.38283174 Ry estimated scf accuracy < 0.00002794 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 227.1 secs total energy = -330.38282859 Ry Harris-Foulkes estimate = -330.38282967 Ry estimated scf accuracy < 0.00000334 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-09, avg # of iterations = 3.1 total cpu time spent up to now is 251.6 secs total energy = -330.38282955 Ry Harris-Foulkes estimate = -330.38283005 Ry estimated scf accuracy < 0.00000280 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 1.7 total cpu time spent up to now is 269.7 secs total energy = -330.38282985 Ry Harris-Foulkes estimate = -330.38282984 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 4.0 total cpu time spent up to now is 299.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6203 PWs) bands (ev): -11.8870 -11.8870 -10.9047 -10.9047 -10.7206 -10.7206 -10.7202 -10.7202 -10.7193 -10.7193 -10.7178 -10.7178 -1.4131 -1.4131 -1.1013 -1.1013 -0.6250 -0.6250 -0.5954 -0.5954 -0.5099 -0.5099 -0.4681 -0.4681 0.0349 0.0349 0.2727 0.2727 0.3353 0.3353 0.3481 0.3481 0.6971 0.6971 0.7032 0.7032 0.8585 0.8585 2.1539 2.1539 2.1569 2.1569 2.3947 2.3947 2.5350 2.5350 2.5377 2.5377 3.1644 3.1644 3.2604 3.2604 3.2806 3.2806 3.3715 3.3715 3.5204 3.5204 3.5941 3.5941 4.8028 4.8028 4.8031 4.8031 4.8999 4.8999 4.9032 4.9032 9.3395 9.3395 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 0.9982 0.9982 0.7073 0.7073 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 0.2723 ( 6194 PWs) bands (ev): -11.7869 -11.7869 -10.8746 -10.8746 -10.8574 -10.8574 -10.7809 -10.7809 -10.7206 -10.7206 -10.6894 -10.6894 -1.3510 -1.3510 -1.2688 -1.2688 -0.6947 -0.6947 -0.5894 -0.5894 -0.5318 -0.5318 -0.1767 -0.1767 0.1703 0.1703 0.2364 0.2364 0.3106 0.3106 0.5981 0.5981 0.6769 0.6769 0.9567 0.9567 1.0787 1.0787 1.7909 1.7909 1.9257 1.9257 2.1208 2.1208 2.3696 2.3696 2.4833 2.4833 3.1389 3.1389 3.3267 3.3267 3.3927 3.3927 3.4716 3.4716 3.5053 3.5053 3.5893 3.5893 4.7052 4.7052 4.7515 4.7515 4.8710 4.8710 4.9384 4.9384 9.8831 9.8831 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 0.9999 0.9999 0.9994 0.9994 0.7751 0.7751 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 0.5447 ( 6218 PWs) bands (ev): -11.5213 -11.5213 -11.1477 -11.1477 -10.8266 -10.8266 -10.7993 -10.7993 -10.7608 -10.7608 -10.7202 -10.7202 -1.5117 -1.5117 -0.9855 -0.9855 -0.8252 -0.8252 -0.4822 -0.4822 -0.3553 -0.3553 -0.0213 -0.0213 0.1511 0.1511 0.2708 0.2708 0.4419 0.4419 0.4835 0.4835 0.8142 0.8142 1.1483 1.1483 1.3557 1.3557 1.4228 1.4228 1.6533 1.6533 1.9773 1.9773 2.2343 2.2343 2.3334 2.3334 3.1075 3.1075 3.2292 3.2292 3.4414 3.4414 3.5175 3.5175 3.5504 3.5504 3.6567 3.6567 4.6285 4.6285 4.7852 4.7852 4.8684 4.8684 4.8923 4.8923 10.1934 10.1934 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 0.9985 0.9985 0.9836 0.9836 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2521-0.1031 ( 6194 PWs) bands (ev): -11.7869 -11.7869 -10.8746 -10.8746 -10.8574 -10.8574 -10.7809 -10.7809 -10.7206 -10.7206 -10.6894 -10.6894 -1.3510 -1.3510 -1.2688 -1.2688 -0.6947 -0.6947 -0.5894 -0.5894 -0.5318 -0.5318 -0.1767 -0.1767 0.1703 0.1703 0.2364 0.2364 0.3106 0.3106 0.5981 0.5981 0.6769 0.6769 0.9567 0.9567 1.0787 1.0787 1.7909 1.7909 1.9257 1.9257 2.1209 2.1209 2.3696 2.3696 2.4833 2.4833 3.1389 3.1389 3.3267 3.3267 3.3927 3.3927 3.4716 3.4716 3.5053 3.5053 3.5893 3.5893 4.7052 4.7052 4.7515 4.7515 4.8710 4.8710 4.9384 4.9384 9.8831 9.8831 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 0.9999 0.9999 0.9994 0.9994 0.7751 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2521 0.1693 ( 6206 PWs) bands (ev): -11.7712 -11.7712 -10.8963 -10.8963 -10.8297 -10.8297 -10.8047 -10.8047 -10.7165 -10.7165 -10.6990 -10.6990 -1.3251 -1.3251 -1.2341 -1.2341 -0.6956 -0.6956 -0.6012 -0.6012 -0.4796 -0.4796 -0.1391 -0.1391 0.1637 0.1637 0.2544 0.2544 0.3229 0.3229 0.5775 0.5775 0.7057 0.7057 0.8732 0.8732 1.0763 1.0763 1.7770 1.7770 1.8723 1.8723 2.1274 2.1274 2.3331 2.3331 2.4043 2.4043 3.1424 3.1424 3.3400 3.3400 3.4070 3.4070 3.4869 3.4869 3.5196 3.5196 3.5760 3.5760 4.6940 4.6940 4.7704 4.7704 4.8624 4.8624 4.9023 4.9023 9.9888 9.9888 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 0.9998 0.9998 0.9983 0.9983 0.9011 0.9011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2521 0.4416 ( 6200 PWs) bands (ev): -11.5746 -11.5746 -10.9967 -10.9967 -10.9133 -10.9133 -10.8568 -10.8568 -10.7503 -10.7503 -10.6822 -10.6822 -1.3578 -1.3578 -1.1116 -1.1116 -0.7385 -0.7385 -0.4753 -0.4753 -0.4296 -0.4296 -0.0569 -0.0569 0.1148 0.1148 0.2124 0.2124 0.4991 0.4991 0.5995 0.5995 0.8935 0.8935 1.1024 1.1024 1.2352 1.2352 1.3713 1.3713 1.7598 1.7598 2.0340 2.0340 2.0948 2.0948 2.1761 2.1761 3.2131 3.2131 3.3350 3.3350 3.3885 3.3885 3.4714 3.4714 3.5534 3.5534 3.6203 3.6203 4.6608 4.6608 4.7688 4.7688 4.8326 4.8326 4.9215 4.9215 10.6473 10.6475 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 0.9999 0.9999 0.9796 0.9796 0.2603 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2521-0.6477 ( 6209 PWs) bands (ev): -11.3446 -11.3446 -11.2255 -11.2255 -10.9655 -10.9655 -10.7890 -10.7890 -10.7575 -10.7575 -10.7202 -10.7202 -1.3702 -1.3702 -0.9145 -0.9145 -0.7544 -0.7544 -0.5842 -0.5842 -0.2793 -0.2793 -0.1196 -0.1196 0.0857 0.0857 0.2588 0.2588 0.3384 0.3384 0.4396 0.4396 0.9532 0.9532 1.2115 1.2115 1.3501 1.3501 1.5713 1.5713 1.6819 1.6819 1.9464 1.9464 2.0630 2.0630 2.1729 2.1729 3.1885 3.1885 3.2572 3.2572 3.4196 3.4196 3.4538 3.4538 3.5814 3.5814 3.6416 3.6416 4.7086 4.7086 4.8037 4.8037 4.8468 4.8468 4.8839 4.8839 10.1700 10.1700 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 0.8596 0.8596 0.0684 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2521-0.3754 ( 6218 PWs) bands (ev): -11.6172 -11.6172 -10.9679 -10.9679 -10.9167 -10.9167 -10.8031 -10.8031 -10.7348 -10.7348 -10.7223 -10.7223 -1.3506 -1.3506 -1.1945 -1.1945 -0.7605 -0.7605 -0.6224 -0.6224 -0.5026 -0.5026 -0.0015 -0.0015 0.1379 0.1379 0.2795 0.2795 0.5614 0.5614 0.6413 0.6413 0.8554 0.8554 1.0508 1.0508 1.2000 1.2000 1.3996 1.3996 1.8057 1.8057 2.0218 2.0218 2.1685 2.1685 2.3642 2.3642 3.2271 3.2271 3.2733 3.2733 3.4074 3.4074 3.4693 3.4693 3.5518 3.5518 3.6028 3.6028 4.6863 4.6863 4.7690 4.7690 4.8304 4.8304 4.9375 4.9375 10.4248 10.4248 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 0.9819 0.9819 0.5608 0.5608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5042-0.2061 ( 6218 PWs) bands (ev): -11.5213 -11.5213 -11.1477 -11.1477 -10.8266 -10.8266 -10.7993 -10.7993 -10.7608 -10.7608 -10.7202 -10.7202 -1.5117 -1.5117 -0.9855 -0.9855 -0.8252 -0.8252 -0.4822 -0.4822 -0.3553 -0.3553 -0.0213 -0.0213 0.1511 0.1511 0.2708 0.2708 0.4419 0.4419 0.4835 0.4835 0.8142 0.8142 1.1483 1.1483 1.3557 1.3557 1.4228 1.4228 1.6532 1.6532 1.9773 1.9773 2.2343 2.2343 2.3334 2.3334 3.1076 3.1076 3.2292 3.2292 3.4414 3.4414 3.5175 3.5175 3.5504 3.5504 3.6567 3.6567 4.6285 4.6285 4.7852 4.7852 4.8684 4.8684 4.8923 4.8923 10.1934 10.1934 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 0.9985 0.9985 0.9836 0.9836 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5042 0.0662 ( 6200 PWs) bands (ev): -11.5772 -11.5772 -10.9889 -10.9889 -10.9089 -10.9089 -10.8559 -10.8559 -10.7538 -10.7538 -10.6896 -10.6896 -1.3084 -1.3084 -1.1070 -1.1070 -0.7850 -0.7850 -0.5858 -0.5858 -0.4060 -0.4060 0.0363 0.0363 0.1709 0.1709 0.2450 0.2450 0.5292 0.5292 0.5695 0.5695 0.8398 0.8398 0.9959 0.9959 1.1685 1.1685 1.3590 1.3590 1.8406 1.8406 1.9078 1.9078 2.1834 2.1834 2.2966 2.2966 3.2343 3.2343 3.2459 3.2459 3.4081 3.4081 3.4990 3.4990 3.5744 3.5744 3.6468 3.6468 4.6110 4.6110 4.7730 4.7730 4.8496 4.8496 4.8967 4.8967 10.5251 10.5251 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 0.9996 0.9996 0.9115 0.9115 0.0478 0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5042 0.3386 ( 6211 PWs) bands (ev): -11.4728 -11.4728 -11.0874 -11.0874 -10.8834 -10.8834 -10.8589 -10.8589 -10.7879 -10.7879 -10.7073 -10.7073 -1.4358 -1.4358 -0.9450 -0.9450 -0.6511 -0.6511 -0.4659 -0.4659 -0.3832 -0.3832 -0.0333 -0.0333 0.2374 0.2374 0.3805 0.3805 0.5147 0.5147 0.6176 0.6176 0.7805 0.7805 0.8679 0.8679 1.2523 1.2523 1.3256 1.3256 1.4933 1.4933 1.9301 1.9301 2.1234 2.1234 2.2801 2.2801 3.1271 3.1271 3.3187 3.3187 3.4182 3.4182 3.5182 3.5182 3.5289 3.5289 3.6724 3.6724 4.6475 4.6475 4.7560 4.7560 4.8283 4.8283 4.8624 4.8624 10.3519 10.3519 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 0.9984 0.9984 0.9966 0.9966 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5042-0.7508 ( 6198 PWs) bands (ev): -11.2886 -11.2886 -11.1912 -11.1912 -11.0232 -11.0232 -10.8198 -10.8198 -10.8041 -10.8041 -10.6891 -10.6891 -1.2601 -1.2601 -0.9576 -0.9576 -0.6776 -0.6776 -0.4785 -0.4785 -0.4113 -0.4113 -0.0844 -0.0844 0.2205 0.2205 0.2594 0.2594 0.3337 0.3337 0.5185 0.5185 0.9240 0.9240 1.0126 1.0126 1.3359 1.3359 1.5239 1.5239 1.5897 1.5897 1.9157 1.9157 2.0401 2.0401 2.1311 2.1311 3.2043 3.2043 3.3169 3.3169 3.3728 3.3728 3.4217 3.4217 3.5855 3.5855 3.6800 3.6800 4.6307 4.6307 4.8075 4.8075 4.8495 4.8495 4.9058 4.9058 10.3878 10.3878 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 0.8199 0.8199 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5042-0.4785 ( 6209 PWs) bands (ev): -11.3455 -11.3455 -11.2290 -11.2290 -10.9539 -10.9539 -10.7821 -10.7821 -10.7689 -10.7689 -10.7232 -10.7232 -1.3191 -1.3191 -0.9886 -0.9886 -0.7905 -0.7905 -0.4802 -0.4802 -0.3536 -0.3536 -0.1101 -0.1101 0.1201 0.1201 0.2601 0.2601 0.2903 0.2903 0.4873 0.4873 0.9298 0.9298 1.1632 1.1632 1.4324 1.4324 1.5562 1.5562 1.6599 1.6599 1.9138 1.9138 2.1145 2.1145 2.1742 2.1742 3.1929 3.1929 3.2465 3.2465 3.3924 3.3924 3.4561 3.4561 3.5844 3.5844 3.6689 3.6689 4.6504 4.6504 4.8135 4.8135 4.8678 4.8678 4.9086 4.9086 10.2189 10.2189 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 0.8318 0.8318 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1535-0.1031 ( 6194 PWs) bands (ev): -11.7869 -11.7869 -10.8746 -10.8746 -10.8574 -10.8574 -10.7809 -10.7809 -10.7206 -10.7206 -10.6894 -10.6894 -1.3510 -1.3510 -1.2688 -1.2688 -0.6947 -0.6947 -0.5894 -0.5894 -0.5318 -0.5318 -0.1767 -0.1767 0.1703 0.1703 0.2364 0.2364 0.3106 0.3106 0.5981 0.5981 0.6769 0.6769 0.9567 0.9567 1.0787 1.0787 1.7909 1.7909 1.9257 1.9257 2.1208 2.1208 2.3696 2.3696 2.4833 2.4833 3.1389 3.1389 3.3267 3.3267 3.3927 3.3927 3.4716 3.4716 3.5053 3.5053 3.5893 3.5893 4.7052 4.7052 4.7515 4.7515 4.8710 4.8710 4.9384 4.9384 9.8831 9.8831 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 0.9999 0.9999 0.9994 0.9994 0.7751 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1535 0.1693 ( 6206 PWs) bands (ev): -11.7712 -11.7712 -10.8963 -10.8963 -10.8297 -10.8297 -10.8047 -10.8047 -10.7165 -10.7165 -10.6990 -10.6990 -1.3251 -1.3251 -1.2341 -1.2341 -0.6956 -0.6956 -0.6012 -0.6012 -0.4796 -0.4796 -0.1391 -0.1391 0.1637 0.1637 0.2544 0.2544 0.3229 0.3229 0.5775 0.5775 0.7057 0.7057 0.8732 0.8732 1.0763 1.0763 1.7770 1.7770 1.8723 1.8723 2.1274 2.1274 2.3331 2.3331 2.4043 2.4043 3.1424 3.1424 3.3400 3.3400 3.4070 3.4070 3.4869 3.4869 3.5196 3.5196 3.5760 3.5760 4.6940 4.6940 4.7704 4.7704 4.8624 4.8624 4.9023 4.9023 9.9888 9.9889 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 0.9998 0.9998 0.9983 0.9983 0.9011 0.9011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1535 0.4416 ( 6200 PWs) bands (ev): -11.5772 -11.5772 -10.9889 -10.9889 -10.9089 -10.9089 -10.8559 -10.8559 -10.7538 -10.7538 -10.6896 -10.6896 -1.3084 -1.3084 -1.1070 -1.1070 -0.7850 -0.7850 -0.5858 -0.5858 -0.4060 -0.4060 0.0363 0.0363 0.1709 0.1709 0.2450 0.2450 0.5292 0.5292 0.5695 0.5695 0.8398 0.8398 0.9959 0.9959 1.1685 1.1685 1.3590 1.3590 1.8406 1.8406 1.9078 1.9078 2.1834 2.1834 2.2966 2.2966 3.2343 3.2343 3.2459 3.2459 3.4081 3.4081 3.4990 3.4990 3.5744 3.5744 3.6468 3.6468 4.6110 4.6110 4.7730 4.7730 4.8496 4.8496 4.8967 4.8967 10.5251 10.5251 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 0.9996 0.9996 0.9115 0.9115 0.0478 0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1535-0.6477 ( 6209 PWs) bands (ev): -11.3455 -11.3455 -11.2290 -11.2290 -10.9539 -10.9539 -10.7821 -10.7821 -10.7689 -10.7689 -10.7232 -10.7232 -1.3192 -1.3192 -0.9885 -0.9885 -0.7905 -0.7905 -0.4802 -0.4802 -0.3536 -0.3536 -0.1101 -0.1101 0.1201 0.1201 0.2601 0.2601 0.2903 0.2903 0.4873 0.4873 0.9298 0.9298 1.1631 1.1631 1.4324 1.4324 1.5562 1.5562 1.6599 1.6599 1.9138 1.9138 2.1145 2.1145 2.1742 2.1742 3.1929 3.1929 3.2465 3.2465 3.3923 3.3923 3.4561 3.4561 3.5844 3.5844 3.6689 3.6689 4.6504 4.6504 4.8135 4.8135 4.8678 4.8678 4.9086 4.9086 10.2189 10.2189 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 0.8318 0.8318 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1535-0.3754 ( 6218 PWs) bands (ev): -11.6172 -11.6172 -10.9679 -10.9679 -10.9167 -10.9167 -10.8031 -10.8031 -10.7348 -10.7348 -10.7223 -10.7223 -1.3506 -1.3506 -1.1945 -1.1945 -0.7605 -0.7605 -0.6224 -0.6224 -0.5026 -0.5026 -0.0015 -0.0015 0.1379 0.1379 0.2795 0.2795 0.5614 0.5614 0.6413 0.6413 0.8554 0.8554 1.0508 1.0508 1.2000 1.2000 1.3996 1.3996 1.8057 1.8057 2.0218 2.0218 2.1685 2.1685 2.3642 2.3642 3.2271 3.2271 3.2733 3.2733 3.4074 3.4074 3.4693 3.4693 3.5518 3.5518 3.6028 3.6028 4.6863 4.6863 4.7690 4.7690 4.8304 4.8304 4.9375 4.9375 10.4248 10.4248 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 0.9819 0.9819 0.5608 0.5608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0986-0.2061 ( 6206 PWs) bands (ev): -11.7712 -11.7712 -10.8963 -10.8963 -10.8297 -10.8297 -10.8047 -10.8047 -10.7165 -10.7165 -10.6990 -10.6990 -1.3251 -1.3251 -1.2341 -1.2341 -0.6956 -0.6956 -0.6012 -0.6012 -0.4796 -0.4796 -0.1391 -0.1391 0.1637 0.1637 0.2544 0.2544 0.3229 0.3229 0.5775 0.5775 0.7057 0.7057 0.8732 0.8732 1.0763 1.0763 1.7770 1.7770 1.8723 1.8723 2.1274 2.1274 2.3331 2.3331 2.4043 2.4043 3.1424 3.1424 3.3400 3.3400 3.4070 3.4070 3.4869 3.4869 3.5196 3.5196 3.5760 3.5760 4.6940 4.6940 4.7704 4.7704 4.8624 4.8624 4.9023 4.9023 9.9888 9.9888 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 0.9998 0.9998 0.9983 0.9983 0.9011 0.9011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0986 0.0662 ( 6173 PWs) bands (ev): -11.8398 -11.8398 -10.9711 -10.9711 -10.7222 -10.7222 -10.7203 -10.7203 -10.7195 -10.7195 -10.7177 -10.7177 -1.2152 -1.2152 -1.1299 -1.1299 -0.6302 -0.6302 -0.5980 -0.5980 -0.4203 -0.4203 -0.3790 -0.3790 0.1186 0.1186 0.1907 0.1907 0.3217 0.3217 0.3340 0.3340 0.6691 0.6691 0.6754 0.6754 0.9238 0.9238 2.0668 2.0668 2.0974 2.0974 2.1001 2.1001 2.4267 2.4267 2.5097 2.5097 3.1636 3.1636 3.2647 3.2647 3.2670 3.2670 3.4303 3.4303 3.5445 3.5445 3.6177 3.6177 4.7331 4.7331 4.7355 4.7355 4.9300 4.9300 4.9331 4.9331 9.7213 9.7213 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 0.9893 0.9893 0.2993 0.2993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0986 0.3386 ( 6200 PWs) bands (ev): -11.7163 -11.7163 -10.9702 -10.9702 -10.8811 -10.8811 -10.7810 -10.7810 -10.7204 -10.7204 -10.6666 -10.6666 -1.3209 -1.3209 -1.0577 -1.0577 -0.6836 -0.6836 -0.5037 -0.5037 -0.3791 -0.3791 -0.1409 -0.1409 0.1490 0.1490 0.2172 0.2172 0.2477 0.2477 0.5222 0.5222 0.6196 0.6196 0.9722 0.9722 1.1387 1.1387 1.7153 1.7153 1.8196 1.8196 2.0179 2.0179 2.1471 2.1471 2.3372 2.3372 3.1411 3.1411 3.3470 3.3470 3.3877 3.3877 3.4945 3.4945 3.5597 3.5597 3.6326 3.6326 4.6418 4.6418 4.7431 4.7431 4.8076 4.8076 4.9531 4.9531 10.3492 10.3492 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 0.9997 0.9997 0.9679 0.9679 0.1251 0.1251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0986-0.7508 ( 6210 PWs) bands (ev): -11.4484 -11.4484 -11.1732 -11.1732 -10.8951 -10.8951 -10.8453 -10.8453 -10.7415 -10.7415 -10.6879 -10.6879 -1.4881 -1.4881 -0.8584 -0.8584 -0.7464 -0.7464 -0.4095 -0.4095 -0.2300 -0.2300 -0.0993 -0.0993 0.0281 0.0281 0.2610 0.2610 0.4024 0.4024 0.4655 0.4655 0.8929 0.8929 1.1111 1.1111 1.3448 1.3448 1.4190 1.4190 1.5645 1.5645 1.9286 1.9286 2.1085 2.1085 2.2553 2.2553 3.1031 3.1031 3.2773 3.2773 3.4167 3.4167 3.4953 3.4953 3.6137 3.6137 3.6785 3.6785 4.6351 4.6351 4.6971 4.6971 4.8664 4.8664 4.9020 4.9020 10.1502 10.1502 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 0.9997 0.9997 0.3630 0.3630 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0986-0.4785 ( 6219 PWs) bands (ev): -11.5334 -11.5334 -11.0886 -11.0886 -10.8585 -10.8585 -10.7923 -10.7923 -10.7772 -10.7772 -10.7299 -10.7299 -1.4864 -1.4864 -1.0161 -1.0161 -0.7078 -0.7078 -0.6129 -0.6129 -0.3941 -0.3941 -0.0319 -0.0319 0.2423 0.2423 0.3232 0.3232 0.5026 0.5026 0.6342 0.6342 0.7971 0.7971 1.0302 1.0302 1.2597 1.2597 1.3592 1.3592 1.6032 1.6032 1.9731 1.9731 2.2505 2.2505 2.3329 2.3329 3.1229 3.1229 3.2593 3.2593 3.4233 3.4233 3.5046 3.5046 3.5658 3.5658 3.6368 3.6368 4.6848 4.6848 4.7894 4.7894 4.8147 4.8147 4.8793 4.8793 10.1567 10.1567 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 0.9994 0.9994 0.9508 0.9508 0.0947 0.0947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3507-0.3092 ( 6200 PWs) bands (ev): -11.5746 -11.5746 -10.9967 -10.9967 -10.9133 -10.9133 -10.8568 -10.8568 -10.7503 -10.7503 -10.6822 -10.6822 -1.3578 -1.3578 -1.1116 -1.1116 -0.7385 -0.7385 -0.4753 -0.4753 -0.4296 -0.4296 -0.0569 -0.0569 0.1148 0.1148 0.2124 0.2124 0.4991 0.4991 0.5995 0.5995 0.8935 0.8935 1.1024 1.1024 1.2352 1.2352 1.3713 1.3713 1.7598 1.7598 2.0340 2.0340 2.0948 2.0948 2.1761 2.1761 3.2131 3.2131 3.3350 3.3350 3.3885 3.3885 3.4714 3.4714 3.5534 3.5534 3.6203 3.6203 4.6608 4.6608 4.7688 4.7688 4.8326 4.8326 4.9215 4.9215 10.6468 10.6479 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 0.9999 0.9999 0.9796 0.9796 0.2603 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3507-0.0368 ( 6200 PWs) bands (ev): -11.7163 -11.7163 -10.9702 -10.9702 -10.8811 -10.8811 -10.7810 -10.7810 -10.7204 -10.7204 -10.6666 -10.6666 -1.3209 -1.3209 -1.0577 -1.0577 -0.6836 -0.6836 -0.5037 -0.5037 -0.3791 -0.3791 -0.1409 -0.1409 0.1490 0.1490 0.2172 0.2172 0.2477 0.2477 0.5222 0.5222 0.6196 0.6196 0.9722 0.9722 1.1387 1.1387 1.7153 1.7153 1.8196 1.8196 2.0179 2.0179 2.1471 2.1471 2.3372 2.3372 3.1411 3.1411 3.3470 3.3470 3.3877 3.3877 3.4945 3.4945 3.5597 3.5597 3.6326 3.6326 4.6418 4.6418 4.7431 4.7431 4.8076 4.8076 4.9531 4.9531 10.3493 10.3493 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 0.9997 0.9997 0.9679 0.9679 0.1251 0.1251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3507 0.2355 ( 6193 PWs) bands (ev): -11.6836 -11.6836 -11.0122 -11.0122 -10.8460 -10.8460 -10.8157 -10.8157 -10.7006 -10.7006 -10.6896 -10.6896 -1.3065 -1.3065 -0.9719 -0.9719 -0.6357 -0.6357 -0.4691 -0.4691 -0.3879 -0.3879 -0.0810 -0.0810 0.1122 0.1122 0.2395 0.2395 0.3086 0.3086 0.5422 0.5422 0.7162 0.7162 0.7701 0.7701 1.0812 1.0812 1.6125 1.6125 1.7864 1.7864 2.0103 2.0103 2.0629 2.0629 2.3068 2.3068 3.1463 3.1463 3.3599 3.3599 3.3940 3.3940 3.5227 3.5227 3.5802 3.5802 3.6066 3.6066 4.6581 4.6581 4.6857 4.6857 4.8578 4.8578 4.8907 4.8907 10.4908 10.4909 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 0.9978 0.9978 0.8702 0.8702 0.4901 0.4901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3507-0.8539 ( 6190 PWs) bands (ev): -11.4914 -11.4914 -11.0056 -11.0056 -10.9680 -10.9680 -10.9413 -10.9413 -10.7065 -10.7065 -10.6806 -10.6806 -1.3287 -1.3287 -0.9761 -0.9761 -0.5942 -0.5942 -0.4434 -0.4434 -0.3109 -0.3109 -0.1400 -0.1400 0.1323 0.1323 0.2159 0.2159 0.4392 0.4392 0.5727 0.5727 0.9073 0.9073 1.0304 1.0304 1.1493 1.1493 1.3270 1.3270 1.7723 1.7723 1.9271 1.9271 2.0006 2.0006 2.0628 2.0628 3.2065 3.2065 3.3122 3.3122 3.4181 3.4181 3.4910 3.4910 3.6032 3.6032 3.6470 3.6470 4.6214 4.6214 4.7149 4.7149 4.8165 4.8165 4.9241 4.9241 10.4693 10.4693 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 0.9998 0.9998 0.5522 0.5522 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3507-0.5815 ( 6211 PWs) bands (ev): -11.3211 -11.3211 -11.1840 -11.1840 -11.0077 -11.0077 -10.8526 -10.8526 -10.7391 -10.7391 -10.7060 -10.7060 -1.3339 -1.3339 -0.8979 -0.8979 -0.6742 -0.6742 -0.5177 -0.5177 -0.4260 -0.4260 -0.0811 -0.0811 0.1207 0.1207 0.2607 0.2607 0.2920 0.2920 0.5634 0.5634 0.9874 0.9874 1.1325 1.1325 1.3034 1.3034 1.5294 1.5294 1.6281 1.6281 1.9353 1.9353 2.0161 2.0161 2.1259 2.1259 3.2219 3.2219 3.2757 3.2757 3.3804 3.3804 3.4511 3.4511 3.5921 3.5921 3.6495 3.6495 4.7122 4.7122 4.7837 4.7837 4.8234 4.8234 4.9031 4.9031 10.2238 10.2238 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 0.7360 0.7360 0.0395 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6577 0.1031 ( 6209 PWs) bands (ev): -11.3446 -11.3446 -11.2255 -11.2255 -10.9656 -10.9656 -10.7889 -10.7889 -10.7575 -10.7575 -10.7202 -10.7202 -1.3702 -1.3702 -0.9145 -0.9145 -0.7544 -0.7544 -0.5842 -0.5842 -0.2793 -0.2793 -0.1196 -0.1196 0.0857 0.0857 0.2588 0.2588 0.3384 0.3384 0.4396 0.4396 0.9532 0.9532 1.2115 1.2115 1.3501 1.3501 1.5713 1.5713 1.6819 1.6819 1.9464 1.9464 2.0630 2.0630 2.1729 2.1729 3.1885 3.1885 3.2572 3.2572 3.4196 3.4196 3.4538 3.4538 3.5814 3.5814 3.6416 3.6416 4.7086 4.7086 4.8037 4.8037 4.8468 4.8468 4.8839 4.8839 10.1700 10.1700 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 0.8596 0.8596 0.0684 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6577 0.3754 ( 6210 PWs) bands (ev): -11.4484 -11.4484 -11.1732 -11.1732 -10.8951 -10.8951 -10.8453 -10.8453 -10.7415 -10.7415 -10.6879 -10.6879 -1.4881 -1.4881 -0.8584 -0.8584 -0.7464 -0.7464 -0.4095 -0.4095 -0.2300 -0.2300 -0.0993 -0.0993 0.0281 0.0281 0.2610 0.2610 0.4024 0.4024 0.4655 0.4655 0.8929 0.8929 1.1111 1.1111 1.3448 1.3448 1.4190 1.4190 1.5645 1.5645 1.9286 1.9286 2.1085 2.1085 2.2553 2.2553 3.1031 3.1031 3.2773 3.2773 3.4167 3.4167 3.4953 3.4953 3.6137 3.6137 3.6785 3.6785 4.6351 4.6351 4.6971 4.6971 4.8664 4.8664 4.9020 4.9020 10.1501 10.1502 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 0.9997 0.9997 0.3630 0.3630 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6577 0.6477 ( 6190 PWs) bands (ev): -11.4937 -11.4937 -11.0045 -11.0045 -10.9611 -10.9611 -10.9393 -10.9393 -10.7189 -10.7189 -10.6764 -10.6764 -1.2898 -1.2898 -0.9754 -0.9754 -0.6859 -0.6859 -0.4096 -0.4096 -0.3447 -0.3447 -0.0745 -0.0745 0.1182 0.1182 0.2005 0.2005 0.4999 0.4999 0.5772 0.5772 0.9003 0.9003 0.9446 0.9446 1.1817 1.1817 1.2989 1.2989 1.8043 1.8043 1.8422 1.8422 2.0364 2.0364 2.1224 2.1224 3.2276 3.2276 3.2698 3.2698 3.4267 3.4267 3.4921 3.4921 3.6014 3.6014 3.6826 3.6826 4.5744 4.5744 4.7306 4.7306 4.8237 4.8237 4.9276 4.9276 10.5256 10.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5855 0.5855 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6577-0.4416 ( 6205 PWs) bands (ev): -11.4087 -11.4087 -11.1427 -11.1427 -10.9428 -10.9428 -10.8768 -10.8768 -10.7226 -10.7226 -10.7110 -10.7110 -1.4413 -1.4413 -0.8370 -0.8370 -0.5556 -0.5556 -0.5102 -0.5102 -0.2908 -0.2908 -0.0483 -0.0483 0.1275 0.1275 0.3006 0.3006 0.4530 0.4530 0.5372 0.5372 0.8673 0.8673 0.9630 0.9630 1.3092 1.3092 1.3414 1.3414 1.4389 1.4389 1.9045 1.9045 2.0180 2.0180 2.2412 2.2412 3.1152 3.1152 3.3224 3.3224 3.4085 3.4085 3.4987 3.4987 3.5900 3.5900 3.6940 3.6940 4.6092 4.6092 4.7101 4.7101 4.8464 4.8464 4.8913 4.8913 10.2942 10.2942 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 0.9996 0.9996 0.7661 0.7661 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6577-0.1693 ( 6211 PWs) bands (ev): -11.3264 -11.3264 -11.1831 -11.1831 -10.9972 -10.9972 -10.8502 -10.8502 -10.7340 -10.7340 -10.7200 -10.7200 -1.2529 -1.2529 -0.9941 -0.9941 -0.7139 -0.7139 -0.5666 -0.5666 -0.3276 -0.3276 -0.0474 -0.0474 0.0694 0.0694 0.2752 0.2752 0.3813 0.3813 0.5848 0.5848 0.8669 0.8669 0.9768 0.9768 1.4367 1.4367 1.5523 1.5523 1.6055 1.6055 1.9130 1.9130 2.0728 2.0728 2.1558 2.1558 3.1896 3.1896 3.3053 3.3053 3.3641 3.3641 3.4224 3.4224 3.6120 3.6120 3.6751 3.6751 4.6787 4.6787 4.7070 4.7070 4.8968 4.8968 4.9227 4.9227 10.3036 10.3036 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 0.3940 0.3940 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4056-0.0000 ( 6218 PWs) bands (ev): -11.6172 -11.6172 -10.9679 -10.9679 -10.9167 -10.9167 -10.8031 -10.8031 -10.7348 -10.7348 -10.7224 -10.7224 -1.3506 -1.3506 -1.1945 -1.1945 -0.7605 -0.7605 -0.6224 -0.6224 -0.5026 -0.5026 -0.0015 -0.0015 0.1379 0.1379 0.2795 0.2795 0.5614 0.5614 0.6413 0.6413 0.8554 0.8554 1.0508 1.0508 1.2000 1.2000 1.3996 1.3996 1.8057 1.8057 2.0218 2.0218 2.1685 2.1685 2.3642 2.3642 3.2271 3.2271 3.2733 3.2733 3.4074 3.4074 3.4693 3.4693 3.5518 3.5518 3.6028 3.6028 4.6863 4.6863 4.7690 4.7690 4.8304 4.8304 4.9375 4.9375 10.4248 10.4248 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 0.9819 0.9819 0.5607 0.5607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4056 0.2723 ( 6219 PWs) bands (ev): -11.5334 -11.5334 -11.0886 -11.0886 -10.8585 -10.8585 -10.7923 -10.7923 -10.7772 -10.7772 -10.7299 -10.7299 -1.4864 -1.4864 -1.0161 -1.0161 -0.7078 -0.7078 -0.6129 -0.6129 -0.3941 -0.3941 -0.0319 -0.0319 0.2423 0.2423 0.3232 0.3232 0.5025 0.5025 0.6342 0.6342 0.7971 0.7971 1.0303 1.0303 1.2597 1.2597 1.3592 1.3592 1.6031 1.6031 1.9731 1.9731 2.2505 2.2505 2.3329 2.3329 3.1229 3.1229 3.2592 3.2592 3.4233 3.4233 3.5046 3.5046 3.5658 3.5658 3.6368 3.6368 4.6848 4.6848 4.7894 4.7894 4.8147 4.8147 4.8793 4.8793 10.1567 10.1567 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 0.9994 0.9994 0.9508 0.9508 0.0947 0.0947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4056 0.5447 ( 6211 PWs) bands (ev): -11.3264 -11.3264 -11.1831 -11.1831 -10.9972 -10.9972 -10.8502 -10.8502 -10.7340 -10.7340 -10.7200 -10.7200 -1.2529 -1.2529 -0.9941 -0.9941 -0.7139 -0.7139 -0.5666 -0.5666 -0.3276 -0.3276 -0.0474 -0.0474 0.0694 0.0694 0.2752 0.2752 0.3813 0.3813 0.5848 0.5848 0.8669 0.8669 0.9768 0.9768 1.4367 1.4367 1.5523 1.5523 1.6055 1.6055 1.9130 1.9130 2.0728 2.0728 2.1558 2.1558 3.1896 3.1896 3.3053 3.3053 3.3641 3.3641 3.4224 3.4224 3.6120 3.6120 3.6751 3.6751 4.6787 4.6787 4.7070 4.7070 4.8968 4.8968 4.9227 4.9227 10.3036 10.3036 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 0.3940 0.3940 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4056-0.5447 ( 6211 PWs) bands (ev): -11.3211 -11.3211 -11.1840 -11.1840 -11.0077 -11.0077 -10.8526 -10.8526 -10.7391 -10.7391 -10.7060 -10.7060 -1.3339 -1.3339 -0.8979 -0.8979 -0.6742 -0.6742 -0.5177 -0.5177 -0.4260 -0.4260 -0.0811 -0.0811 0.1207 0.1207 0.2607 0.2607 0.2920 0.2920 0.5634 0.5634 0.9874 0.9874 1.1325 1.1325 1.3034 1.3034 1.5294 1.5294 1.6281 1.6281 1.9353 1.9353 2.0161 2.0161 2.1259 2.1259 3.2219 3.2219 3.2757 3.2757 3.3804 3.3804 3.4511 3.4511 3.5922 3.5922 3.6495 3.6495 4.7122 4.7122 4.7837 4.7837 4.8234 4.8234 4.9031 4.9031 10.2238 10.2238 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 0.7360 0.7360 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4056-0.2723 ( 6219 PWs) bands (ev): -11.5334 -11.5334 -11.0886 -11.0886 -10.8585 -10.8585 -10.7923 -10.7923 -10.7772 -10.7772 -10.7299 -10.7299 -1.4864 -1.4864 -1.0161 -1.0161 -0.7078 -0.7078 -0.6129 -0.6129 -0.3941 -0.3941 -0.0319 -0.0319 0.2423 0.2423 0.3232 0.3232 0.5026 0.5026 0.6342 0.6342 0.7971 0.7971 1.0303 1.0303 1.2597 1.2597 1.3592 1.3592 1.6031 1.6031 1.9731 1.9731 2.2505 2.2505 2.3329 2.3329 3.1229 3.1229 3.2593 3.2593 3.4233 3.4233 3.5046 3.5046 3.5658 3.5658 3.6368 3.6368 4.6848 4.6848 4.7894 4.7894 4.8147 4.8147 4.8793 4.8793 10.1567 10.1567 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 0.9994 0.9994 0.9508 0.9508 0.0947 0.0947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3069-0.2061 ( 6218 PWs) bands (ev): -11.5213 -11.5213 -11.1477 -11.1477 -10.8266 -10.8266 -10.7993 -10.7993 -10.7608 -10.7608 -10.7202 -10.7202 -1.5117 -1.5117 -0.9855 -0.9855 -0.8252 -0.8252 -0.4822 -0.4822 -0.3553 -0.3553 -0.0213 -0.0213 0.1511 0.1511 0.2708 0.2708 0.4419 0.4419 0.4835 0.4835 0.8142 0.8142 1.1483 1.1483 1.3557 1.3557 1.4228 1.4228 1.6533 1.6533 1.9773 1.9773 2.2343 2.2343 2.3334 2.3334 3.1076 3.1076 3.2292 3.2292 3.4414 3.4414 3.5175 3.5175 3.5504 3.5504 3.6567 3.6567 4.6285 4.6285 4.7852 4.7852 4.8684 4.8684 4.8923 4.8923 10.1934 10.1934 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 0.9985 0.9985 0.9836 0.9836 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3069 0.0662 ( 6200 PWs) bands (ev): -11.5746 -11.5746 -10.9967 -10.9967 -10.9133 -10.9133 -10.8568 -10.8568 -10.7503 -10.7503 -10.6823 -10.6823 -1.3579 -1.3579 -1.1116 -1.1116 -0.7385 -0.7385 -0.4753 -0.4753 -0.4296 -0.4296 -0.0569 -0.0569 0.1148 0.1148 0.2124 0.2124 0.4991 0.4991 0.5995 0.5995 0.8935 0.8935 1.1024 1.1024 1.2352 1.2352 1.3712 1.3712 1.7598 1.7598 2.0340 2.0340 2.0948 2.0948 2.1761 2.1761 3.2131 3.2131 3.3350 3.3350 3.3885 3.3885 3.4714 3.4714 3.5534 3.5534 3.6203 3.6203 4.6608 4.6608 4.7688 4.7688 4.8326 4.8326 4.9215 4.9215 10.6481 10.6482 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 0.9999 0.9999 0.9796 0.9796 0.2603 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3069 0.3386 ( 6211 PWs) bands (ev): -11.4728 -11.4728 -11.0874 -11.0874 -10.8834 -10.8834 -10.8589 -10.8589 -10.7879 -10.7879 -10.7073 -10.7073 -1.4358 -1.4358 -0.9450 -0.9450 -0.6511 -0.6511 -0.4659 -0.4659 -0.3832 -0.3832 -0.0333 -0.0333 0.2374 0.2374 0.3805 0.3805 0.5147 0.5147 0.6176 0.6176 0.7805 0.7805 0.8679 0.8679 1.2523 1.2523 1.3256 1.3256 1.4933 1.4933 1.9301 1.9301 2.1234 2.1234 2.2801 2.2801 3.1271 3.1271 3.3187 3.3187 3.4182 3.4182 3.5182 3.5182 3.5289 3.5289 3.6724 3.6724 4.6475 4.6475 4.7560 4.7560 4.8283 4.8283 4.8624 4.8624 10.3519 10.3519 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 0.9984 0.9984 0.9966 0.9966 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3069-0.7508 ( 6198 PWs) bands (ev): -11.2886 -11.2886 -11.1912 -11.1912 -11.0232 -11.0232 -10.8198 -10.8198 -10.8041 -10.8041 -10.6891 -10.6891 -1.2601 -1.2601 -0.9576 -0.9576 -0.6776 -0.6776 -0.4785 -0.4785 -0.4113 -0.4113 -0.0844 -0.0844 0.2205 0.2205 0.2594 0.2594 0.3337 0.3337 0.5185 0.5185 0.9240 0.9240 1.0126 1.0126 1.3359 1.3359 1.5239 1.5239 1.5897 1.5897 1.9157 1.9157 2.0401 2.0401 2.1311 2.1311 3.2043 3.2043 3.3169 3.3169 3.3728 3.3728 3.4217 3.4217 3.5855 3.5855 3.6800 3.6800 4.6307 4.6307 4.8075 4.8075 4.8495 4.8495 4.9058 4.9058 10.3878 10.3878 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 0.8199 0.8199 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3069-0.4785 ( 6209 PWs) bands (ev): -11.3446 -11.3446 -11.2255 -11.2255 -10.9655 -10.9655 -10.7889 -10.7889 -10.7575 -10.7575 -10.7202 -10.7202 -1.3702 -1.3702 -0.9145 -0.9145 -0.7544 -0.7544 -0.5842 -0.5842 -0.2793 -0.2793 -0.1196 -0.1196 0.0857 0.0857 0.2588 0.2588 0.3384 0.3384 0.4396 0.4396 0.9532 0.9532 1.2115 1.2115 1.3501 1.3501 1.5713 1.5713 1.6819 1.6819 1.9464 1.9464 2.0630 2.0630 2.1729 2.1729 3.1885 3.1885 3.2572 3.2572 3.4196 3.4196 3.4538 3.4538 3.5814 3.5814 3.6416 3.6416 4.7086 4.7086 4.8037 4.8037 4.8468 4.8468 4.8839 4.8839 10.1700 10.1700 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 0.8596 0.8596 0.0684 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0548-0.3092 ( 6200 PWs) bands (ev): -11.5772 -11.5772 -10.9889 -10.9889 -10.9089 -10.9089 -10.8559 -10.8559 -10.7538 -10.7538 -10.6896 -10.6896 -1.3084 -1.3084 -1.1070 -1.1070 -0.7850 -0.7850 -0.5858 -0.5858 -0.4060 -0.4060 0.0363 0.0363 0.1709 0.1709 0.2450 0.2450 0.5292 0.5292 0.5695 0.5695 0.8398 0.8398 0.9959 0.9959 1.1685 1.1685 1.3590 1.3590 1.8406 1.8406 1.9078 1.9078 2.1834 2.1834 2.2966 2.2966 3.2343 3.2343 3.2459 3.2459 3.4081 3.4081 3.4990 3.4990 3.5744 3.5744 3.6468 3.6468 4.6110 4.6110 4.7730 4.7730 4.8496 4.8496 4.8967 4.8967 10.5251 10.5251 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 0.9996 0.9996 0.9115 0.9115 0.0478 0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0548-0.0368 ( 6200 PWs) bands (ev): -11.7163 -11.7163 -10.9702 -10.9702 -10.8811 -10.8811 -10.7810 -10.7810 -10.7204 -10.7204 -10.6666 -10.6666 -1.3209 -1.3209 -1.0577 -1.0577 -0.6836 -0.6836 -0.5037 -0.5037 -0.3791 -0.3791 -0.1409 -0.1409 0.1490 0.1490 0.2172 0.2172 0.2477 0.2477 0.5222 0.5222 0.6196 0.6196 0.9722 0.9722 1.1387 1.1387 1.7153 1.7153 1.8196 1.8196 2.0179 2.0179 2.1471 2.1471 2.3372 2.3372 3.1411 3.1411 3.3470 3.3470 3.3877 3.3877 3.4945 3.4945 3.5597 3.5597 3.6326 3.6326 4.6418 4.6418 4.7431 4.7431 4.8076 4.8076 4.9531 4.9531 10.3492 10.3492 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 0.9997 0.9997 0.9679 0.9679 0.1251 0.1251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0548 0.2355 ( 6193 PWs) bands (ev): -11.6836 -11.6836 -11.0122 -11.0122 -10.8460 -10.8460 -10.8157 -10.8157 -10.7006 -10.7006 -10.6896 -10.6896 -1.3065 -1.3065 -0.9719 -0.9719 -0.6357 -0.6357 -0.4691 -0.4691 -0.3879 -0.3879 -0.0810 -0.0810 0.1122 0.1122 0.2395 0.2395 0.3086 0.3086 0.5422 0.5422 0.7162 0.7162 0.7701 0.7701 1.0812 1.0812 1.6125 1.6125 1.7864 1.7864 2.0103 2.0103 2.0629 2.0629 2.3068 2.3068 3.1463 3.1463 3.3599 3.3599 3.3940 3.3940 3.5227 3.5227 3.5802 3.5802 3.6066 3.6066 4.6581 4.6581 4.6857 4.6857 4.8578 4.8578 4.8907 4.8907 10.4907 10.4909 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 0.9978 0.9978 0.8702 0.8702 0.4901 0.4901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0548-0.8539 ( 6190 PWs) bands (ev): -11.4937 -11.4937 -11.0045 -11.0045 -10.9611 -10.9611 -10.9393 -10.9393 -10.7189 -10.7189 -10.6764 -10.6764 -1.2898 -1.2898 -0.9754 -0.9754 -0.6859 -0.6859 -0.4096 -0.4096 -0.3447 -0.3447 -0.0745 -0.0745 0.1182 0.1182 0.2005 0.2005 0.4999 0.4999 0.5772 0.5772 0.9003 0.9003 0.9446 0.9446 1.1817 1.1817 1.2989 1.2989 1.8043 1.8043 1.8422 1.8422 2.0364 2.0364 2.1224 2.1224 3.2275 3.2275 3.2698 3.2698 3.4267 3.4267 3.4921 3.4921 3.6014 3.6014 3.6826 3.6826 4.5744 4.5744 4.7306 4.7306 4.8237 4.8237 4.9276 4.9276 10.5256 10.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5855 0.5855 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0548-0.5815 ( 6211 PWs) bands (ev): -11.3264 -11.3264 -11.1831 -11.1831 -10.9972 -10.9972 -10.8502 -10.8502 -10.7340 -10.7340 -10.7200 -10.7200 -1.2529 -1.2529 -0.9941 -0.9941 -0.7139 -0.7139 -0.5666 -0.5666 -0.3276 -0.3276 -0.0474 -0.0474 0.0694 0.0694 0.2752 0.2752 0.3813 0.3813 0.5848 0.5848 0.8669 0.8669 0.9768 0.9768 1.4367 1.4367 1.5523 1.5523 1.6055 1.6055 1.9130 1.9130 2.0728 2.0728 2.1558 2.1558 3.1896 3.1896 3.3053 3.3053 3.3641 3.3641 3.4224 3.4224 3.6120 3.6120 3.6751 3.6751 4.6787 4.6787 4.7070 4.7070 4.8968 4.8968 4.9227 4.9227 10.3036 10.3036 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 0.3940 0.3940 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1973-0.4122 ( 6211 PWs) bands (ev): -11.4728 -11.4728 -11.0874 -11.0874 -10.8834 -10.8834 -10.8589 -10.8589 -10.7879 -10.7879 -10.7073 -10.7073 -1.4358 -1.4358 -0.9450 -0.9450 -0.6511 -0.6511 -0.4659 -0.4659 -0.3833 -0.3833 -0.0333 -0.0333 0.2374 0.2374 0.3805 0.3805 0.5147 0.5147 0.6176 0.6176 0.7805 0.7805 0.8679 0.8679 1.2523 1.2523 1.3256 1.3256 1.4933 1.4933 1.9301 1.9301 2.1234 2.1234 2.2801 2.2801 3.1271 3.1271 3.3187 3.3187 3.4182 3.4182 3.5182 3.5182 3.5289 3.5289 3.6724 3.6724 4.6475 4.6475 4.7560 4.7560 4.8283 4.8283 4.8624 4.8624 10.3519 10.3519 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 0.9984 0.9984 0.9966 0.9966 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1973-0.1399 ( 6193 PWs) bands (ev): -11.6836 -11.6836 -11.0122 -11.0122 -10.8460 -10.8460 -10.8157 -10.8157 -10.7006 -10.7006 -10.6896 -10.6896 -1.3065 -1.3065 -0.9719 -0.9719 -0.6357 -0.6357 -0.4691 -0.4691 -0.3879 -0.3879 -0.0810 -0.0810 0.1122 0.1122 0.2395 0.2395 0.3086 0.3086 0.5422 0.5422 0.7162 0.7162 0.7701 0.7701 1.0812 1.0812 1.6125 1.6125 1.7864 1.7864 2.0103 2.0103 2.0629 2.0629 2.3068 2.3068 3.1463 3.1463 3.3599 3.3599 3.3940 3.3940 3.5227 3.5227 3.5802 3.5802 3.6066 3.6066 4.6581 4.6581 4.6857 4.6857 4.8578 4.8578 4.8907 4.8907 10.4907 10.4907 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 0.9978 0.9978 0.8702 0.8702 0.4901 0.4901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1973 0.1325 ( 6183 PWs) bands (ev): -11.7445 -11.7445 -11.0969 -11.0969 -10.7231 -10.7231 -10.7206 -10.7206 -10.7201 -10.7201 -10.7189 -10.7189 -1.1886 -1.1886 -0.7895 -0.7895 -0.5335 -0.5335 -0.4981 -0.4981 -0.4010 -0.4010 -0.3603 -0.3603 0.1034 0.1034 0.2972 0.2972 0.3204 0.3204 0.3284 0.3284 0.6436 0.6436 0.6507 0.6507 0.8671 0.8671 1.4573 1.4573 1.9987 1.9987 2.0040 2.0040 2.3786 2.3786 2.4683 2.4683 3.1624 3.1624 3.2625 3.2625 3.2628 3.2628 3.4837 3.4837 3.5648 3.5648 3.6394 3.6394 4.6607 4.6607 4.6647 4.6647 4.9273 4.9273 4.9332 4.9332 10.4006 10.4007 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 0.9999 0.9999 0.9543 0.9543 0.0796 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1973-0.9569 ( 6204 PWs) bands (ev): -11.6382 -11.6382 -11.0692 -11.0692 -10.8759 -10.8759 -10.8049 -10.8049 -10.6991 -10.6991 -10.6716 -10.6716 -1.3124 -1.3124 -0.8636 -0.8636 -0.5180 -0.5180 -0.4430 -0.4430 -0.2950 -0.2950 -0.1323 -0.1323 0.0443 0.0443 0.2375 0.2375 0.2657 0.2657 0.5479 0.5479 0.6048 0.6048 0.8969 0.8969 1.0632 1.0632 1.4961 1.4961 1.7889 1.7889 1.9372 1.9372 1.9990 1.9990 2.2784 2.2784 3.1469 3.1469 3.3554 3.3554 3.3881 3.3881 3.5276 3.5276 3.5976 3.5976 3.6338 3.6338 4.6240 4.6240 4.6839 4.6839 4.8093 4.8093 4.9221 4.9221 10.5889 10.5889 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 0.9969 0.9969 0.6510 0.6510 0.1151 0.1151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1973-0.6846 ( 6205 PWs) bands (ev): -11.4087 -11.4087 -11.1427 -11.1427 -10.9428 -10.9428 -10.8768 -10.8768 -10.7226 -10.7226 -10.7110 -10.7110 -1.4413 -1.4413 -0.8370 -0.8370 -0.5556 -0.5556 -0.5102 -0.5102 -0.2908 -0.2908 -0.0483 -0.0483 0.1275 0.1275 0.3006 0.3006 0.4530 0.4530 0.5372 0.5372 0.8673 0.8673 0.9630 0.9630 1.3092 1.3092 1.3414 1.3414 1.4389 1.4389 1.9045 1.9045 2.0180 2.0180 2.2413 2.2413 3.1152 3.1152 3.3224 3.3224 3.4085 3.4085 3.4987 3.4987 3.5900 3.5900 3.6940 3.6940 4.6092 4.6092 4.7101 4.7101 4.8464 4.8464 4.8913 4.8913 10.2942 10.2942 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 0.9996 0.9996 0.7662 0.7662 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8111 0.0000 ( 6198 PWs) bands (ev): -11.2886 -11.2886 -11.1912 -11.1912 -11.0232 -11.0232 -10.8198 -10.8198 -10.8041 -10.8041 -10.6891 -10.6891 -1.2601 -1.2601 -0.9576 -0.9576 -0.6776 -0.6776 -0.4785 -0.4785 -0.4113 -0.4113 -0.0844 -0.0844 0.2205 0.2205 0.2594 0.2594 0.3337 0.3337 0.5185 0.5185 0.9240 0.9240 1.0126 1.0126 1.3359 1.3359 1.5239 1.5239 1.5897 1.5897 1.9157 1.9157 2.0401 2.0401 2.1311 2.1311 3.2043 3.2043 3.3169 3.3169 3.3728 3.3728 3.4217 3.4217 3.5855 3.5855 3.6800 3.6800 4.6307 4.6307 4.8075 4.8075 4.8495 4.8495 4.9058 4.9058 10.3878 10.3879 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 0.8200 0.8200 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8111 0.2723 ( 6190 PWs) bands (ev): -11.4914 -11.4914 -11.0056 -11.0056 -10.9680 -10.9680 -10.9413 -10.9413 -10.7065 -10.7065 -10.6806 -10.6806 -1.3287 -1.3287 -0.9761 -0.9761 -0.5942 -0.5942 -0.4434 -0.4434 -0.3109 -0.3109 -0.1400 -0.1400 0.1323 0.1323 0.2159 0.2159 0.4392 0.4392 0.5727 0.5727 0.9073 0.9073 1.0304 1.0304 1.1493 1.1493 1.3270 1.3270 1.7723 1.7723 1.9271 1.9271 2.0006 2.0006 2.0628 2.0628 3.2065 3.2065 3.3122 3.3122 3.4181 3.4181 3.4910 3.4910 3.6032 3.6032 3.6470 3.6470 4.6214 4.6214 4.7149 4.7149 4.8165 4.8165 4.9241 4.9241 10.4693 10.4693 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 0.9998 0.9998 0.5522 0.5522 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8111 0.5447 ( 6204 PWs) bands (ev): -11.6382 -11.6382 -11.0692 -11.0692 -10.8759 -10.8759 -10.8049 -10.8049 -10.6991 -10.6991 -10.6716 -10.6716 -1.3124 -1.3124 -0.8636 -0.8636 -0.5180 -0.5180 -0.4430 -0.4430 -0.2950 -0.2950 -0.1323 -0.1323 0.0443 0.0443 0.2375 0.2375 0.2657 0.2657 0.5479 0.5479 0.6048 0.6048 0.8969 0.8969 1.0632 1.0632 1.4961 1.4961 1.7889 1.7889 1.9372 1.9372 1.9990 1.9990 2.2784 2.2784 3.1469 3.1469 3.3554 3.3554 3.3881 3.3881 3.5276 3.5276 3.5976 3.5976 3.6338 3.6338 4.6240 4.6240 4.6839 4.6839 4.8093 4.8093 4.9221 4.9221 10.5889 10.5890 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 0.9969 0.9969 0.6511 0.6511 0.1151 0.1151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8111-0.5447 ( 6204 PWs) bands (ev): -11.6382 -11.6382 -11.0692 -11.0692 -10.8759 -10.8759 -10.8049 -10.8049 -10.6991 -10.6991 -10.6716 -10.6716 -1.3124 -1.3124 -0.8636 -0.8636 -0.5180 -0.5180 -0.4430 -0.4430 -0.2950 -0.2950 -0.1323 -0.1323 0.0443 0.0443 0.2375 0.2375 0.2657 0.2657 0.5479 0.5479 0.6048 0.6048 0.8969 0.8969 1.0632 1.0632 1.4961 1.4961 1.7889 1.7889 1.9372 1.9372 1.9990 1.9990 2.2784 2.2784 3.1469 3.1469 3.3554 3.3554 3.3881 3.3881 3.5276 3.5276 3.5976 3.5976 3.6338 3.6338 4.6240 4.6240 4.6839 4.6839 4.8093 4.8093 4.9221 4.9221 10.5889 10.5890 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 0.9969 0.9969 0.6510 0.6510 0.1151 0.1151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8111-0.2723 ( 6190 PWs) bands (ev): -11.4937 -11.4937 -11.0045 -11.0045 -10.9611 -10.9611 -10.9393 -10.9393 -10.7189 -10.7189 -10.6764 -10.6764 -1.2898 -1.2898 -0.9754 -0.9754 -0.6859 -0.6859 -0.4096 -0.4096 -0.3447 -0.3447 -0.0745 -0.0745 0.1182 0.1182 0.2005 0.2005 0.4999 0.4999 0.5772 0.5772 0.9003 0.9003 0.9446 0.9446 1.1817 1.1817 1.2989 1.2989 1.8043 1.8043 1.8422 1.8422 2.0364 2.0364 2.1224 2.1224 3.2275 3.2275 3.2698 3.2698 3.4267 3.4267 3.4921 3.4921 3.6014 3.6014 3.6826 3.6826 4.5744 4.5744 4.7306 4.7306 4.8237 4.8237 4.9276 4.9276 10.5256 10.5256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5855 0.5855 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5590-0.1031 ( 6209 PWs) bands (ev): -11.3455 -11.3455 -11.2290 -11.2290 -10.9539 -10.9539 -10.7821 -10.7821 -10.7689 -10.7689 -10.7232 -10.7232 -1.3192 -1.3192 -0.9885 -0.9885 -0.7905 -0.7905 -0.4802 -0.4802 -0.3536 -0.3536 -0.1101 -0.1101 0.1201 0.1201 0.2601 0.2601 0.2903 0.2903 0.4873 0.4873 0.9298 0.9298 1.1632 1.1632 1.4324 1.4324 1.5563 1.5563 1.6599 1.6599 1.9138 1.9138 2.1145 2.1145 2.1742 2.1742 3.1929 3.1929 3.2465 3.2465 3.3923 3.3923 3.4561 3.4561 3.5843 3.5843 3.6689 3.6689 4.6504 4.6504 4.8135 4.8135 4.8678 4.8678 4.9086 4.9086 10.2189 10.2189 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 0.8318 0.8318 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5590 0.1693 ( 6211 PWs) bands (ev): -11.3211 -11.3211 -11.1840 -11.1840 -11.0078 -11.0078 -10.8526 -10.8526 -10.7391 -10.7391 -10.7060 -10.7060 -1.3339 -1.3339 -0.8979 -0.8979 -0.6742 -0.6742 -0.5177 -0.5177 -0.4260 -0.4260 -0.0811 -0.0811 0.1207 0.1207 0.2607 0.2607 0.2920 0.2920 0.5634 0.5634 0.9874 0.9874 1.1325 1.1325 1.3034 1.3034 1.5294 1.5294 1.6281 1.6281 1.9353 1.9353 2.0161 2.0161 2.1259 2.1259 3.2219 3.2219 3.2757 3.2757 3.3804 3.3804 3.4511 3.4511 3.5921 3.5921 3.6495 3.6495 4.7122 4.7122 4.7837 4.7837 4.8234 4.8234 4.9031 4.9031 10.2238 10.2238 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 0.7360 0.7360 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5590 0.4416 ( 6205 PWs) bands (ev): -11.4087 -11.4087 -11.1427 -11.1427 -10.9428 -10.9428 -10.8768 -10.8768 -10.7226 -10.7226 -10.7110 -10.7110 -1.4413 -1.4413 -0.8370 -0.8370 -0.5556 -0.5556 -0.5102 -0.5102 -0.2908 -0.2908 -0.0483 -0.0483 0.1275 0.1275 0.3006 0.3006 0.4529 0.4529 0.5372 0.5372 0.8673 0.8673 0.9630 0.9630 1.3092 1.3092 1.3414 1.3414 1.4389 1.4389 1.9045 1.9045 2.0180 2.0180 2.2412 2.2412 3.1152 3.1152 3.3223 3.3223 3.4085 3.4085 3.4987 3.4987 3.5900 3.5900 3.6940 3.6940 4.6092 4.6092 4.7101 4.7101 4.8464 4.8464 4.8913 4.8913 10.2942 10.2942 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 0.9996 0.9996 0.7661 0.7661 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5590-0.6477 ( 6190 PWs) bands (ev): -11.4914 -11.4914 -11.0056 -11.0056 -10.9680 -10.9680 -10.9413 -10.9413 -10.7065 -10.7065 -10.6806 -10.6806 -1.3287 -1.3287 -0.9761 -0.9761 -0.5942 -0.5942 -0.4434 -0.4434 -0.3109 -0.3109 -0.1400 -0.1400 0.1323 0.1323 0.2159 0.2159 0.4392 0.4392 0.5727 0.5727 0.9073 0.9073 1.0304 1.0304 1.1493 1.1493 1.3270 1.3270 1.7723 1.7723 1.9271 1.9271 2.0006 2.0006 2.0628 2.0628 3.2065 3.2065 3.3122 3.3122 3.4181 3.4181 3.4910 3.4910 3.6032 3.6032 3.6470 3.6470 4.6214 4.6214 4.7149 4.7149 4.8165 4.8165 4.9241 4.9241 10.4693 10.4693 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 0.9998 0.9998 0.5522 0.5522 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5590-0.3754 ( 6210 PWs) bands (ev): -11.4484 -11.4484 -11.1732 -11.1732 -10.8951 -10.8951 -10.8453 -10.8453 -10.7415 -10.7415 -10.6879 -10.6879 -1.4881 -1.4881 -0.8584 -0.8584 -0.7464 -0.7464 -0.4096 -0.4096 -0.2300 -0.2300 -0.0993 -0.0993 0.0281 0.0281 0.2610 0.2610 0.4024 0.4024 0.4655 0.4655 0.8929 0.8929 1.1111 1.1111 1.3448 1.3448 1.4190 1.4190 1.5645 1.5645 1.9286 1.9286 2.1085 2.1085 2.2553 2.2553 3.1031 3.1031 3.2773 3.2773 3.4166 3.4166 3.4953 3.4953 3.6137 3.6137 3.6785 3.6785 4.6351 4.6351 4.6971 4.6971 4.8664 4.8664 4.9020 4.9020 10.1501 10.1502 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 0.9997 0.9997 0.3630 0.3630 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6061 ev ! total energy = -330.38282987 Ry Harris-Foulkes estimate = -330.38282986 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.28541119 Ry hartree contribution = 70.65328901 Ry xc contribution = -125.98401621 Ry ewald contribution = -204.76547327 Ry smearing contrib. (-TS) = -0.00121820 Ry convergence has been achieved in 12 iterations Writing output data file FeCl3.save init_run : 8.36s CPU 9.15s WALL ( 1 calls) electrons : 274.04s CPU 288.48s WALL ( 1 calls) Called by init_run: wfcinit : 7.36s CPU 7.93s WALL ( 1 calls) potinit : 0.15s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 232.58s CPU 244.69s WALL ( 13 calls) sum_band : 37.67s CPU 39.46s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.14s CPU 0.14s WALL ( 13 calls) newd : 3.75s CPU 3.76s WALL ( 13 calls) mix_rho : 0.11s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.66s WALL ( 1701 calls) cegterg : 218.39s CPU 230.45s WALL ( 819 calls) Called by sum_band: sum_band:bec : 3.88s CPU 4.16s WALL ( 819 calls) addusdens : 1.40s CPU 1.40s WALL ( 13 calls) Called by *egterg: h_psi : 155.84s CPU 165.84s WALL ( 3274 calls) s_psi : 17.94s CPU 17.95s WALL ( 3274 calls) g_psi : 0.23s CPU 0.22s WALL ( 2392 calls) cdiaghg : 31.57s CPU 30.86s WALL ( 3148 calls) cegterg:over : 7.74s CPU 7.27s WALL ( 2392 calls) cegterg:upda : 2.58s CPU 3.48s WALL ( 2392 calls) cegterg:last : 1.61s CPU 1.95s WALL ( 819 calls) Called by h_psi: h_psi:vloc : 132.62s CPU 142.09s WALL ( 3274 calls) h_psi:vnl : 23.10s CPU 23.55s WALL ( 3274 calls) add_vuspsi : 11.96s CPU 12.86s WALL ( 3274 calls) General routines calbec : 15.30s CPU 14.64s WALL ( 4093 calls) fft : 0.36s CPU 0.40s WALL ( 397 calls) ffts : 0.07s CPU 0.06s WALL ( 104 calls) fftw : 152.22s CPU 162.85s WALL ( 686148 calls) interpolate : 0.14s CPU 0.14s WALL ( 104 calls) Parallel routines fft_scatter : 89.17s CPU 94.58s WALL ( 686649 calls) PWSCF : 4m50.95s CPU 5m12.76s WALL This run was terminated on: 19:36: 3 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=