Program PWSCF v.5.1.1 starts on 20Oct2015 at 14:14:15 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 21 6 2303 1429 227 Max 30 22 7 2316 1452 240 Sum 1393 1027 301 110745 69053 11113 bravais-lattice index = 14 lattice parameter (alat) = 8.6111 a.u. unit-cell volume = 1445.4660 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 8.611082 celldm(2)= 1.000000 celldm(3)= 2.661400 celldm(4)= 0.166639 celldm(5)= 0.166639 celldm(6)= 0.498636 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.498636 0.866811 0.000000 ) a(3) = ( 0.443493 0.256516 2.611620 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.575253 -0.113313 ) b(2) = ( 0.000000 1.153653 -0.113313 ) b(3) = ( 0.000000 0.000000 0.382904 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1276347), wk = 0.0185185 k( 3) = ( 0.0000000 0.1922756 -0.0188855), wk = 0.0185185 k( 4) = ( 0.0000000 0.1922756 0.1087491), wk = 0.0185185 k( 5) = ( 0.0000000 0.1922756 -0.1465202), wk = 0.0185185 k( 6) = ( 0.0000000 0.3845511 -0.0377711), wk = 0.0185185 k( 7) = ( 0.0000000 0.3845511 0.0898636), wk = 0.0185185 k( 8) = ( 0.0000000 0.3845511 -0.1654057), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5768267 0.0566566), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5768267 0.1842913), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0958755 -0.0188855), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0958755 0.1087491), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0958755 -0.1465202), wk = 0.0185185 k( 14) = ( 0.1666667 0.0964001 -0.0377711), wk = 0.0185185 k( 15) = ( 0.1666667 0.0964001 0.0898636), wk = 0.0185185 k( 16) = ( 0.1666667 0.0964001 -0.1654057), wk = 0.0185185 k( 17) = ( 0.1666667 0.2886756 -0.0566566), wk = 0.0185185 k( 18) = ( 0.1666667 0.2886756 0.0709781), wk = 0.0185185 k( 19) = ( 0.1666667 0.2886756 -0.1842913), wk = 0.0185185 k( 20) = ( 0.1666667 -0.6727022 0.0377711), wk = 0.0185185 k( 21) = ( 0.1666667 -0.6727022 0.1654057), wk = 0.0185185 k( 22) = ( 0.1666667 -0.6727022 -0.0898636), wk = 0.0185185 k( 23) = ( 0.1666667 -0.4804266 0.0188855), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4804266 0.1465202), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4804266 -0.1087491), wk = 0.0185185 k( 26) = ( 0.1666667 -0.2881511 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.2881511 0.1276347), wk = 0.0185185 k( 28) = ( 0.1666667 -0.2881511 -0.1276347), wk = 0.0185185 k( 29) = ( 0.3333333 -0.1917510 -0.0377711), wk = 0.0185185 k( 30) = ( 0.3333333 -0.1917510 0.0898636), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1917510 -0.1654057), wk = 0.0185185 k( 32) = ( 0.3333333 0.0005245 -0.0566566), wk = 0.0185185 k( 33) = ( 0.3333333 0.0005245 0.0709781), wk = 0.0185185 k( 34) = ( 0.3333333 0.0005245 -0.1842913), wk = 0.0185185 k( 35) = ( 0.3333333 0.1928001 -0.0755421), wk = 0.0185185 k( 36) = ( 0.3333333 0.1928001 0.0520926), wk = 0.0185185 k( 37) = ( 0.3333333 0.1928001 -0.2031768), wk = 0.0185185 k( 38) = ( 0.3333333 -0.7685777 0.0188855), wk = 0.0185185 k( 39) = ( 0.3333333 -0.7685777 0.1465202), wk = 0.0185185 k( 40) = ( 0.3333333 -0.7685777 -0.1087491), wk = 0.0185185 k( 41) = ( 0.3333333 -0.5763021 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.5763021 0.1276347), wk = 0.0185185 k( 43) = ( 0.3333333 -0.5763021 -0.1276347), wk = 0.0185185 k( 44) = ( 0.3333333 -0.3840266 -0.0188855), wk = 0.0185185 k( 45) = ( 0.3333333 -0.3840266 0.1087491), wk = 0.0185185 k( 46) = ( 0.3333333 -0.3840266 -0.1465202), wk = 0.0185185 k( 47) = ( -0.5000000 0.2876265 0.0566566), wk = 0.0092593 k( 48) = ( -0.5000000 0.2876265 0.1842913), wk = 0.0185185 k( 49) = ( -0.5000000 0.4799021 0.0377711), wk = 0.0185185 k( 50) = ( -0.5000000 0.4799021 0.1654057), wk = 0.0185185 k( 51) = ( -0.5000000 0.4799021 -0.0898636), wk = 0.0185185 k( 52) = ( -0.5000000 0.6721777 0.0188855), wk = 0.0185185 k( 53) = ( -0.5000000 0.6721777 0.1465202), wk = 0.0185185 k( 54) = ( -0.5000000 0.6721777 -0.1087491), wk = 0.0185185 k( 55) = ( -0.5000000 -0.2892002 0.1133132), wk = 0.0092593 k( 56) = ( -0.5000000 -0.2892002 0.2409479), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 110745 G-vectors FFT dimensions: ( 45, 45, 125) Smooth grid: 69053 G-vectors FFT dimensions: ( 40, 40, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 370, 58) NL pseudopotentials 0.46 Mb ( 185, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2308) G-vector shells 0.02 Mb ( 2198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 370, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98484, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 47.7 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.9 total cpu time spent up to now is 93.2 secs total energy = -296.35140996 Ry Harris-Foulkes estimate = -296.87157019 Ry estimated scf accuracy < 1.16903101 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 7.9 total cpu time spent up to now is 138.0 secs total energy = -295.53790430 Ry Harris-Foulkes estimate = -297.17799262 Ry estimated scf accuracy < 14.10228229 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 5.9 total cpu time spent up to now is 166.4 secs total energy = -296.76804478 Ry Harris-Foulkes estimate = -296.81080186 Ry estimated scf accuracy < 0.43084745 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-04, avg # of iterations = 5.7 total cpu time spent up to now is 199.3 secs total energy = -296.71392927 Ry Harris-Foulkes estimate = -296.77919269 Ry estimated scf accuracy < 0.31816976 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 3.1 total cpu time spent up to now is 224.2 secs total energy = -296.72773776 Ry Harris-Foulkes estimate = -296.72945587 Ry estimated scf accuracy < 0.03708963 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.73E-05, avg # of iterations = 10.8 total cpu time spent up to now is 278.0 secs total energy = -296.73283744 Ry Harris-Foulkes estimate = -296.73333567 Ry estimated scf accuracy < 0.03333397 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.1 total cpu time spent up to now is 300.0 secs total energy = -296.72154071 Ry Harris-Foulkes estimate = -296.73321250 Ry estimated scf accuracy < 0.04586339 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 10.0 total cpu time spent up to now is 339.8 secs total energy = -296.73277568 Ry Harris-Foulkes estimate = -296.73860182 Ry estimated scf accuracy < 0.16142215 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.7 total cpu time spent up to now is 359.4 secs total energy = -296.73033782 Ry Harris-Foulkes estimate = -296.73363526 Ry estimated scf accuracy < 0.09636835 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 381.6 secs total energy = -296.72715327 Ry Harris-Foulkes estimate = -296.73079265 Ry estimated scf accuracy < 0.06036377 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.1 total cpu time spent up to now is 403.5 secs total energy = -296.72922829 Ry Harris-Foulkes estimate = -296.72941604 Ry estimated scf accuracy < 0.00327017 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.81E-06, avg # of iterations = 9.4 total cpu time spent up to now is 446.2 secs total energy = -296.72944786 Ry Harris-Foulkes estimate = -296.72951866 Ry estimated scf accuracy < 0.00025562 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.33E-07, avg # of iterations = 6.1 total cpu time spent up to now is 485.6 secs total energy = -296.72950668 Ry Harris-Foulkes estimate = -296.72956855 Ry estimated scf accuracy < 0.00067325 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 508.7 secs total energy = -296.72954849 Ry Harris-Foulkes estimate = -296.72957856 Ry estimated scf accuracy < 0.00077137 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 527.4 secs total energy = -296.72953345 Ry Harris-Foulkes estimate = -296.72955666 Ry estimated scf accuracy < 0.00019163 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 1.5 total cpu time spent up to now is 550.7 secs total energy = -296.72953634 Ry Harris-Foulkes estimate = -296.72956517 Ry estimated scf accuracy < 0.00055323 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 569.4 secs total energy = -296.72955379 Ry Harris-Foulkes estimate = -296.72955465 Ry estimated scf accuracy < 0.00002297 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 2.3 total cpu time spent up to now is 589.9 secs total energy = -296.72955453 Ry Harris-Foulkes estimate = -296.72955459 Ry estimated scf accuracy < 0.00000201 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-09, avg # of iterations = 5.6 total cpu time spent up to now is 624.5 secs total energy = -296.72955519 Ry Harris-Foulkes estimate = -296.72955528 Ry estimated scf accuracy < 0.00000209 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 643.2 secs total energy = -296.72955521 Ry Harris-Foulkes estimate = -296.72955524 Ry estimated scf accuracy < 0.00000026 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 3.8 total cpu time spent up to now is 668.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8651 PWs) bands (ev): -38.4270 -38.4270 -36.3147 -36.3147 -36.0892 -36.0892 -19.6588 -19.6588 -19.2825 -19.2825 -19.2759 -19.2759 -17.5590 -17.5590 -17.3446 -17.3446 -17.1949 -17.1949 -17.1600 -17.1600 -16.9845 -16.9845 -16.9366 -16.9366 -12.0312 -12.0312 -11.9207 -11.9207 -1.4735 -1.4735 -0.8917 -0.8917 -0.2347 -0.2347 -0.0769 -0.0769 0.1785 0.1785 0.2769 0.2769 0.4834 0.4834 3.7199 3.7199 4.5771 4.5771 5.5752 5.5752 5.5982 5.5982 5.7413 5.7413 6.1685 6.1685 6.1831 6.1831 6.4735 6.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1276 ( 8656 PWs) bands (ev): -38.4270 -38.4270 -36.3147 -36.3147 -36.0892 -36.0892 -19.6588 -19.6588 -19.2825 -19.2825 -19.2759 -19.2759 -17.5590 -17.5590 -17.3446 -17.3446 -17.1949 -17.1949 -17.1599 -17.1599 -16.9846 -16.9846 -16.9365 -16.9365 -12.0308 -12.0308 -11.9211 -11.9211 -1.4161 -1.4158 -1.0174 -1.0168 -0.1735 -0.1693 -0.0778 -0.0728 0.1788 0.1788 0.3031 0.3042 0.4832 0.4832 3.5056 3.5059 4.9254 4.9254 5.5816 5.5819 5.6012 5.6016 5.7951 5.7951 6.1660 6.1661 6.1827 6.1848 6.2353 6.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923-0.0189 ( 8631 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6611 -19.6605 -19.2867 -19.2866 -19.2760 -19.2755 -17.5608 -17.5602 -17.3473 -17.3454 -17.1963 -17.1944 -17.1638 -17.1637 -16.9862 -16.9852 -16.9401 -16.9401 -12.0024 -12.0020 -11.9138 -11.9136 -1.3202 -1.3071 -0.8711 -0.8559 -0.4153 -0.3946 -0.1489 -0.0675 0.0179 0.0419 0.1366 0.2076 0.3279 0.3472 3.9092 3.9170 4.7414 4.7438 5.3130 5.3254 5.5362 5.5369 5.8031 5.8142 6.0842 6.0848 6.3655 6.3662 6.5259 6.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923 0.1087 ( 8643 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6611 -19.6605 -19.2868 -19.2866 -19.2761 -19.2755 -17.5608 -17.5602 -17.3473 -17.3454 -17.1963 -17.1945 -17.1638 -17.1637 -16.9862 -16.9852 -16.9401 -16.9401 -12.0022 -12.0018 -11.9140 -11.9138 -1.2850 -1.2718 -0.9408 -0.9314 -0.3800 -0.3626 -0.1596 -0.0723 0.0269 0.0511 0.1381 0.2194 0.3288 0.3507 3.8381 3.8454 4.8161 4.8183 5.3777 5.3919 5.5370 5.5379 5.8203 5.8329 6.0818 6.0841 6.3308 6.3330 6.3690 6.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9790 0.9426 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1923-0.1465 ( 8652 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6611 -19.6605 -19.2868 -19.2866 -19.2761 -19.2755 -17.5608 -17.5602 -17.3473 -17.3454 -17.1963 -17.1945 -17.1638 -17.1637 -16.9862 -16.9852 -16.9401 -16.9401 -12.0021 -12.0017 -11.9141 -11.9139 -1.2646 -1.2528 -0.9731 -0.9686 -0.3601 -0.3453 -0.1678 -0.0783 0.0317 0.0555 0.1364 0.2211 0.3292 0.3516 3.8119 3.8195 4.8603 4.8647 5.4132 5.4318 5.5392 5.5400 5.8344 5.8428 6.0951 6.0980 6.2045 6.2062 6.3661 6.3670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7734 0.4653 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846-0.0378 ( 8624 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6653 -19.6647 -19.2957 -19.2954 -19.2751 -19.2747 -17.5640 -17.5634 -17.3510 -17.3490 -17.1977 -17.1957 -17.1708 -17.1706 -16.9888 -16.9877 -16.9469 -16.9468 -11.9454 -11.9449 -11.8980 -11.8979 -0.9759 -0.9663 -0.9338 -0.9021 -0.6855 -0.6294 -0.3178 -0.3031 -0.1310 -0.1105 0.0202 0.0780 0.1666 0.1921 3.9080 3.9098 4.4271 4.4307 5.4243 5.4249 5.4608 5.4623 6.0667 6.0707 6.4184 6.4232 6.5734 6.5750 6.7624 6.7640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.5915 0.0939 0.0846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846 0.0899 ( 8620 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6653 -19.6647 -19.2957 -19.2953 -19.2751 -19.2747 -17.5640 -17.5634 -17.3510 -17.3490 -17.1977 -17.1957 -17.1708 -17.1706 -16.9888 -16.9877 -16.9469 -16.9468 -11.9454 -11.9449 -11.8980 -11.8980 -1.0017 -0.9753 -0.8884 -0.8828 -0.6926 -0.6555 -0.3313 -0.3003 -0.1268 -0.1054 0.0190 0.0799 0.1676 0.1941 3.9175 3.9187 4.4196 4.4225 5.4218 5.4235 5.4381 5.4401 6.0742 6.0771 6.4125 6.4180 6.6268 6.6293 6.7609 6.7627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6446 0.6159 0.3545 0.3221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3846-0.1654 ( 8624 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6653 -19.6647 -19.2957 -19.2953 -19.2751 -19.2747 -17.5640 -17.5634 -17.3510 -17.3490 -17.1977 -17.1957 -17.1708 -17.1706 -16.9888 -16.9877 -16.9469 -16.9468 -11.9453 -11.9448 -11.8982 -11.8981 -1.0060 -1.0010 -0.9022 -0.8663 -0.6533 -0.6066 -0.3666 -0.3331 -0.1237 -0.1026 0.0161 0.0770 0.1678 0.1943 3.9233 3.9246 4.4378 4.4420 5.4267 5.4270 5.4521 5.4535 6.0498 6.0516 6.3416 6.3439 6.6373 6.6459 6.7635 6.7654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5600 0.5542 0.1640 0.1501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5768 0.0567 ( 8630 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6672 -19.6672 -19.2999 -19.2999 -19.2743 -19.2743 -17.5654 -17.5654 -17.3519 -17.3519 -17.1977 -17.1977 -17.1739 -17.1739 -16.9896 -16.9896 -16.9500 -16.9500 -11.9195 -11.9195 -11.8870 -11.8870 -1.0865 -1.0865 -0.8148 -0.8148 -0.6356 -0.6356 -0.3174 -0.3174 -0.2211 -0.2211 0.0372 0.0372 0.0823 0.0823 3.4963 3.4963 4.7529 4.7529 5.3338 5.3338 5.3757 5.3757 6.2290 6.2290 6.4315 6.4316 6.8052 6.8052 6.9584 6.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5768 0.1843 ( 8634 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6672 -19.6672 -19.2999 -19.2999 -19.2743 -19.2743 -17.5654 -17.5654 -17.3519 -17.3519 -17.1977 -17.1977 -17.1739 -17.1739 -16.9896 -16.9896 -16.9500 -16.9500 -11.9195 -11.9195 -11.8869 -11.8869 -1.0897 -1.0880 -0.8271 -0.8167 -0.6152 -0.5988 -0.3460 -0.3351 -0.2194 -0.2165 0.0360 0.0369 0.0810 0.0817 3.5108 3.5110 4.7436 4.7438 5.2968 5.2971 5.3733 5.3734 6.3413 6.3470 6.4217 6.4291 6.7869 6.7874 6.9298 6.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9847 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0959-0.0189 ( 8631 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6611 -19.6605 -19.2867 -19.2866 -19.2760 -19.2755 -17.5608 -17.5602 -17.3473 -17.3454 -17.1963 -17.1944 -17.1638 -17.1637 -16.9862 -16.9852 -16.9401 -16.9401 -12.0024 -12.0020 -11.9138 -11.9136 -1.3202 -1.3071 -0.8711 -0.8559 -0.4153 -0.3946 -0.1489 -0.0675 0.0179 0.0419 0.1366 0.2076 0.3279 0.3472 3.9092 3.9170 4.7414 4.7437 5.3130 5.3254 5.5362 5.5369 5.8031 5.8142 6.0842 6.0848 6.3654 6.3662 6.5259 6.5288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0959 0.1087 ( 8643 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6611 -19.6605 -19.2868 -19.2866 -19.2761 -19.2755 -17.5608 -17.5602 -17.3473 -17.3454 -17.1963 -17.1945 -17.1638 -17.1637 -16.9862 -16.9852 -16.9401 -16.9401 -12.0022 -12.0018 -11.9140 -11.9138 -1.2850 -1.2718 -0.9408 -0.9314 -0.3800 -0.3626 -0.1596 -0.0723 0.0269 0.0511 0.1381 0.2194 0.3288 0.3507 3.8381 3.8454 4.8161 4.8183 5.3777 5.3919 5.5370 5.5379 5.8203 5.8329 6.0818 6.0841 6.3308 6.3330 6.3689 6.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9790 0.9426 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0959-0.1465 ( 8652 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6611 -19.6605 -19.2868 -19.2866 -19.2761 -19.2755 -17.5608 -17.5602 -17.3473 -17.3454 -17.1963 -17.1945 -17.1638 -17.1637 -16.9862 -16.9852 -16.9401 -16.9401 -12.0021 -12.0017 -11.9141 -11.9139 -1.2646 -1.2528 -0.9731 -0.9686 -0.3601 -0.3453 -0.1678 -0.0783 0.0318 0.0555 0.1364 0.2211 0.3292 0.3516 3.8119 3.8195 4.8603 4.8647 5.4132 5.4318 5.5392 5.5400 5.8344 5.8428 6.0951 6.0980 6.2045 6.2062 6.3661 6.3670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7734 0.4653 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0964-0.0378 ( 8641 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6612 -19.6604 -19.2870 -19.2867 -19.2759 -19.2753 -17.5609 -17.5602 -17.3474 -17.3454 -17.1965 -17.1944 -17.1638 -17.1637 -16.9863 -16.9853 -16.9400 -16.9400 -12.0023 -12.0020 -11.9136 -11.9134 -1.3146 -1.3018 -0.8812 -0.8671 -0.4114 -0.3955 -0.1451 -0.0690 0.0249 0.0355 0.1402 0.2087 0.3270 0.3456 3.9001 3.9077 4.7502 4.7516 5.3266 5.3380 5.5226 5.5228 5.8147 5.8280 6.0792 6.0819 6.3548 6.3549 6.4885 6.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9988 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0964 0.0899 ( 8638 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6612 -19.6604 -19.2870 -19.2867 -19.2759 -19.2753 -17.5609 -17.5602 -17.3474 -17.3454 -17.1965 -17.1944 -17.1638 -17.1637 -16.9863 -16.9853 -16.9400 -16.9400 -12.0022 -12.0019 -11.9138 -11.9135 -1.2958 -1.2831 -0.9204 -0.9097 -0.3862 -0.3705 -0.1584 -0.0785 0.0359 0.0414 0.1378 0.2136 0.3287 0.3486 3.8516 3.8589 4.8134 4.8172 5.3516 5.3671 5.5242 5.5244 5.8318 5.8420 6.0916 6.0920 6.3559 6.3566 6.3937 6.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9903 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0964-0.1654 ( 8646 PWs) bands (ev): -38.4267 -38.4267 -36.3144 -36.3144 -36.0890 -36.0890 -19.6612 -19.6604 -19.2870 -19.2867 -19.2759 -19.2753 -17.5609 -17.5602 -17.3474 -17.3454 -17.1965 -17.1944 -17.1638 -17.1637 -16.9863 -16.9853 -16.9400 -16.9400 -12.0021 -12.0017 -11.9139 -11.9137 -1.2560 -1.2438 -0.9866 -0.9815 -0.3568 -0.3464 -0.1637 -0.0803 0.0407 0.0465 0.1408 0.2216 0.3283 0.3497 3.8029 3.8105 4.8722 4.8759 5.4263 5.4436 5.5261 5.5266 5.8612 5.8730 6.0741 6.0765 6.1876 6.1882 6.3551 6.3557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5672 0.2685 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0567 ( 8643 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6644 -19.6635 -19.2936 -19.2928 -19.2756 -19.2750 -17.5633 -17.5625 -17.3503 -17.3480 -17.1975 -17.1951 -17.1694 -17.1690 -16.9882 -16.9870 -16.9457 -16.9447 -11.9594 -11.9589 -11.9021 -11.9019 -1.0575 -1.0292 -0.8810 -0.8712 -0.6039 -0.5756 -0.2748 -0.2480 -0.1205 -0.0919 -0.0081 0.0810 0.1724 0.2032 4.1932 4.1977 4.3139 4.3180 5.2187 5.2202 5.8699 5.8806 5.9035 5.9080 5.9946 6.0096 6.5400 6.5440 6.7341 6.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0710 ( 8622 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6644 -19.6635 -19.2936 -19.2928 -19.2756 -19.2750 -17.5633 -17.5625 -17.3502 -17.3479 -17.1975 -17.1951 -17.1694 -17.1690 -16.9882 -16.9869 -16.9457 -16.9447 -11.9594 -11.9589 -11.9021 -11.9019 -1.0559 -1.0264 -0.8864 -0.8746 -0.5993 -0.5718 -0.2801 -0.2521 -0.1190 -0.0888 -0.0094 0.0811 0.1738 0.2045 4.1946 4.1991 4.3082 4.3119 5.2175 5.2189 5.8713 5.8815 5.9143 5.9189 6.0000 6.0141 6.5352 6.5395 6.7324 6.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1843 ( 8626 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6644 -19.6635 -19.2936 -19.2928 -19.2756 -19.2750 -17.5633 -17.5625 -17.3502 -17.3479 -17.1975 -17.1951 -17.1694 -17.1690 -16.9882 -16.9870 -16.9457 -16.9447 -11.9593 -11.9587 -11.9023 -11.9020 -1.0377 -1.0183 -0.9047 -0.8980 -0.5771 -0.5453 -0.3107 -0.2727 -0.1106 -0.0827 -0.0148 0.0797 0.1770 0.2070 4.2004 4.2044 4.3214 4.3264 5.2181 5.2200 5.8815 5.8979 5.9197 5.9346 6.0074 6.0210 6.3801 6.3808 6.7471 6.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6727 0.0378 ( 8619 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6675 -19.6667 -19.2999 -19.2987 -19.2753 -19.2748 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1964 -17.1751 -17.1741 -16.9896 -16.9889 -16.9515 -16.9494 -11.9201 -11.9194 -11.8869 -11.8862 -0.9840 -0.9770 -0.8075 -0.7635 -0.6547 -0.5951 -0.3826 -0.3337 -0.2621 -0.2069 -0.1127 -0.0513 0.0043 0.0393 3.7364 3.7387 4.7256 4.7296 4.8724 4.8744 5.6667 5.6695 6.2949 6.3042 6.5497 6.5565 6.6264 6.6303 6.8936 6.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6727 0.1654 ( 8622 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6675 -19.6667 -19.2999 -19.2987 -19.2753 -19.2748 -17.5656 -17.5651 -17.3525 -17.3511 -17.1977 -17.1964 -17.1751 -17.1741 -16.9896 -16.9889 -16.9515 -16.9494 -11.9201 -11.9195 -11.8868 -11.8862 -0.9820 -0.9746 -0.7935 -0.7688 -0.6586 -0.6197 -0.3772 -0.3288 -0.2581 -0.2072 -0.1137 -0.0514 0.0063 0.0405 3.7432 3.7456 4.7126 4.7155 4.8606 4.8621 5.6753 5.6777 6.3136 6.3218 6.5348 6.5392 6.6928 6.7007 6.9031 6.9088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6727-0.0899 ( 8645 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.2999 -19.2987 -19.2754 -19.2749 -17.5656 -17.5651 -17.3525 -17.3511 -17.1978 -17.1964 -17.1752 -17.1741 -16.9897 -16.9889 -16.9515 -16.9494 -11.9201 -11.9194 -11.8869 -11.8862 -0.9891 -0.9810 -0.7988 -0.7806 -0.6181 -0.5875 -0.3884 -0.3494 -0.2633 -0.2071 -0.1157 -0.0531 0.0026 0.0386 3.7443 3.7466 4.7197 4.7229 4.8657 4.8674 5.6727 5.6747 6.2855 6.2917 6.5189 6.5232 6.7567 6.7668 6.9067 6.9092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4804 0.0189 ( 8629 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6666 -19.2998 -19.2986 -19.2754 -19.2749 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1963 -17.1753 -17.1741 -16.9896 -16.9888 -16.9516 -16.9495 -11.9203 -11.9196 -11.8869 -11.8863 -0.9776 -0.9730 -0.8018 -0.7601 -0.6725 -0.6108 -0.3777 -0.3153 -0.2684 -0.2089 -0.1157 -0.0503 0.0044 0.0431 3.7410 3.7433 4.7201 4.7233 4.8686 4.8702 5.6692 5.6716 6.2920 6.3015 6.5416 6.5513 6.6383 6.6448 6.9062 6.9102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4804 0.1465 ( 8636 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6666 -19.2998 -19.2986 -19.2755 -19.2749 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1963 -17.1753 -17.1741 -16.9896 -16.9888 -16.9516 -16.9495 -11.9202 -11.9196 -11.8870 -11.8863 -0.9855 -0.9792 -0.8043 -0.7766 -0.6285 -0.5800 -0.3908 -0.3361 -0.2726 -0.2083 -0.1180 -0.0520 0.0014 0.0420 3.7425 3.7446 4.7265 4.7304 4.8720 4.8739 5.6718 5.6744 6.2670 6.2745 6.5214 6.5268 6.6741 6.6816 6.9049 6.9082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4804-0.1087 ( 8619 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6675 -19.6666 -19.2998 -19.2986 -19.2754 -19.2749 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1963 -17.1753 -17.1741 -16.9896 -16.9888 -16.9516 -16.9495 -11.9203 -11.9196 -11.8869 -11.8863 -0.9849 -0.9762 -0.7880 -0.7773 -0.6374 -0.6099 -0.3831 -0.3287 -0.2724 -0.2079 -0.1165 -0.0517 0.0032 0.0432 3.7489 3.7511 4.7125 4.7151 4.8627 4.8642 5.6740 5.6765 6.2834 6.2889 6.5279 6.5297 6.7483 6.7568 6.9109 6.9144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2882 0.0000 ( 8630 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6643 -19.6635 -19.2933 -19.2926 -19.2758 -19.2752 -17.5632 -17.5625 -17.3502 -17.3479 -17.1973 -17.1950 -17.1696 -17.1690 -16.9880 -16.9868 -16.9459 -16.9448 -11.9595 -11.9590 -11.9025 -11.9022 -1.0650 -1.0329 -0.8754 -0.8604 -0.6072 -0.5782 -0.2656 -0.2394 -0.1326 -0.0876 -0.0100 0.0838 0.1697 0.2022 4.1947 4.1993 4.3119 4.3156 5.2245 5.2257 5.8549 5.8720 5.8971 5.9066 5.9800 5.9958 6.5970 6.6011 6.7348 6.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2882 0.1276 ( 8635 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6643 -19.6635 -19.2933 -19.2926 -19.2758 -19.2752 -17.5632 -17.5625 -17.3502 -17.3479 -17.1973 -17.1951 -17.1696 -17.1690 -16.9880 -16.9868 -16.9459 -16.9448 -11.9594 -11.9588 -11.9026 -11.9024 -1.0463 -1.0220 -0.8939 -0.8895 -0.5854 -0.5515 -0.2981 -0.2641 -0.1215 -0.0785 -0.0161 0.0836 0.1747 0.2066 4.2025 4.2065 4.3171 4.3221 5.2244 5.2260 5.8753 5.8825 5.9071 5.9142 5.9960 6.0116 6.4285 6.4311 6.7447 6.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2882-0.1276 ( 8635 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6643 -19.6635 -19.2933 -19.2926 -19.2758 -19.2752 -17.5632 -17.5625 -17.3502 -17.3479 -17.1973 -17.1951 -17.1696 -17.1690 -16.9880 -16.9868 -16.9459 -16.9448 -11.9594 -11.9588 -11.9026 -11.9024 -1.0463 -1.0220 -0.8939 -0.8895 -0.5854 -0.5515 -0.2981 -0.2641 -0.1215 -0.0785 -0.0161 0.0836 0.1747 0.2066 4.2025 4.2065 4.3171 4.3221 5.2244 5.2260 5.8753 5.8825 5.9071 5.9142 5.9960 6.0116 6.4285 6.4311 6.7446 6.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1918-0.0378 ( 8624 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6653 -19.6647 -19.2957 -19.2954 -19.2751 -19.2747 -17.5640 -17.5634 -17.3510 -17.3490 -17.1977 -17.1957 -17.1708 -17.1706 -16.9888 -16.9877 -16.9469 -16.9468 -11.9454 -11.9449 -11.8980 -11.8979 -0.9759 -0.9663 -0.9338 -0.9021 -0.6855 -0.6294 -0.3179 -0.3031 -0.1310 -0.1105 0.0202 0.0780 0.1666 0.1921 3.9080 3.9098 4.4271 4.4307 5.4243 5.4249 5.4608 5.4623 6.0667 6.0707 6.4184 6.4232 6.5734 6.5750 6.7623 6.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6022 0.5915 0.0939 0.0846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1918 0.0899 ( 8620 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6653 -19.6647 -19.2957 -19.2953 -19.2751 -19.2747 -17.5640 -17.5634 -17.3510 -17.3490 -17.1977 -17.1957 -17.1708 -17.1706 -16.9888 -16.9877 -16.9469 -16.9468 -11.9454 -11.9449 -11.8980 -11.8980 -1.0017 -0.9753 -0.8884 -0.8828 -0.6926 -0.6555 -0.3313 -0.3003 -0.1268 -0.1054 0.0190 0.0799 0.1676 0.1941 3.9175 3.9187 4.4196 4.4225 5.4218 5.4235 5.4381 5.4401 6.0742 6.0771 6.4125 6.4180 6.6268 6.6293 6.7610 6.7628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6445 0.6159 0.3545 0.3221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1918-0.1654 ( 8624 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6653 -19.6647 -19.2957 -19.2953 -19.2751 -19.2747 -17.5640 -17.5634 -17.3510 -17.3490 -17.1977 -17.1957 -17.1708 -17.1706 -16.9888 -16.9877 -16.9469 -16.9468 -11.9453 -11.9448 -11.8982 -11.8981 -1.0060 -1.0010 -0.9022 -0.8663 -0.6533 -0.6066 -0.3666 -0.3331 -0.1237 -0.1026 0.0161 0.0770 0.1678 0.1943 3.9233 3.9246 4.4378 4.4420 5.4267 5.4270 5.4521 5.4535 6.0498 6.0516 6.3416 6.3439 6.6374 6.6460 6.7643 6.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5600 0.5541 0.1640 0.1501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0005-0.0567 ( 8643 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6644 -19.6635 -19.2936 -19.2928 -19.2756 -19.2750 -17.5633 -17.5625 -17.3503 -17.3480 -17.1975 -17.1951 -17.1694 -17.1690 -16.9882 -16.9870 -16.9457 -16.9447 -11.9594 -11.9589 -11.9021 -11.9019 -1.0575 -1.0292 -0.8810 -0.8712 -0.6039 -0.5756 -0.2748 -0.2480 -0.1205 -0.0919 -0.0081 0.0810 0.1724 0.2032 4.1932 4.1977 4.3139 4.3180 5.2187 5.2202 5.8699 5.8806 5.9035 5.9080 5.9946 6.0096 6.5400 6.5440 6.7341 6.7381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0005 0.0710 ( 8622 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6644 -19.6635 -19.2936 -19.2928 -19.2756 -19.2750 -17.5633 -17.5625 -17.3502 -17.3479 -17.1975 -17.1951 -17.1694 -17.1690 -16.9882 -16.9869 -16.9457 -16.9447 -11.9594 -11.9589 -11.9021 -11.9019 -1.0559 -1.0264 -0.8864 -0.8746 -0.5993 -0.5718 -0.2801 -0.2521 -0.1190 -0.0888 -0.0094 0.0811 0.1738 0.2045 4.1946 4.1991 4.3082 4.3118 5.2175 5.2189 5.8713 5.8815 5.9143 5.9189 6.0000 6.0141 6.5351 6.5395 6.7324 6.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0005-0.1843 ( 8626 PWs) bands (ev): -38.4263 -38.4263 -36.3140 -36.3140 -36.0886 -36.0886 -19.6644 -19.6635 -19.2936 -19.2928 -19.2756 -19.2750 -17.5633 -17.5625 -17.3502 -17.3479 -17.1975 -17.1951 -17.1694 -17.1690 -16.9882 -16.9870 -16.9457 -16.9447 -11.9593 -11.9587 -11.9023 -11.9020 -1.0377 -1.0183 -0.9047 -0.8980 -0.5771 -0.5453 -0.3107 -0.2727 -0.1106 -0.0827 -0.0148 0.0797 0.1770 0.2070 4.2004 4.2044 4.3214 4.3264 5.2181 5.2200 5.8815 5.8979 5.9197 5.9346 6.0074 6.0210 6.3802 6.3808 6.7471 6.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1928-0.0755 ( 8628 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6654 -19.6647 -19.2960 -19.2956 -19.2748 -19.2744 -17.5641 -17.5634 -17.3511 -17.3491 -17.1980 -17.1958 -17.1708 -17.1706 -16.9890 -16.9879 -16.9466 -16.9465 -11.9454 -11.9449 -11.8974 -11.8972 -1.0002 -0.9735 -0.8833 -0.8767 -0.7095 -0.6682 -0.3192 -0.2971 -0.1176 -0.1145 0.0185 0.0753 0.1658 0.1901 3.9178 3.9190 4.4177 4.4205 5.4106 5.4106 5.4458 5.4476 6.0749 6.0777 6.4105 6.4143 6.6173 6.6184 6.7576 6.7593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8055 0.8055 0.2379 0.2140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1928 0.0521 ( 8624 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6654 -19.6647 -19.2960 -19.2956 -19.2748 -19.2744 -17.5641 -17.5634 -17.3511 -17.3491 -17.1980 -17.1958 -17.1708 -17.1706 -16.9890 -16.9879 -16.9467 -16.9465 -11.9454 -11.9449 -11.8974 -11.8972 -0.9776 -0.9601 -0.9289 -0.9086 -0.6875 -0.6339 -0.3174 -0.3091 -0.1208 -0.1127 0.0185 0.0733 0.1661 0.1897 3.9071 3.9089 4.4217 4.4249 5.4108 5.4108 5.4720 5.4736 6.0987 6.1015 6.4058 6.4093 6.5820 6.5829 6.7589 6.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8033 0.8031 0.0436 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1928-0.2032 ( 8609 PWs) bands (ev): -38.4262 -38.4262 -36.3139 -36.3139 -36.0885 -36.0885 -19.6654 -19.6647 -19.2960 -19.2956 -19.2748 -19.2744 -17.5641 -17.5634 -17.3510 -17.3491 -17.1980 -17.1958 -17.1708 -17.1706 -16.9890 -16.9879 -16.9466 -16.9465 -11.9453 -11.9448 -11.8975 -11.8973 -1.0019 -0.9967 -0.9050 -0.8701 -0.6604 -0.6102 -0.3583 -0.3354 -0.1119 -0.1110 0.0148 0.0719 0.1668 0.1910 3.9239 3.9254 4.4361 4.4403 5.4109 5.4109 5.4653 5.4664 6.0423 6.0438 6.3406 6.3425 6.6406 6.6467 6.7599 6.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8024 0.8021 0.0693 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7686 0.0189 ( 8633 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.3001 -19.2989 -19.2752 -19.2748 -17.5656 -17.5651 -17.3526 -17.3512 -17.1979 -17.1965 -17.1751 -17.1741 -16.9898 -16.9891 -16.9513 -16.9492 -11.9200 -11.9194 -11.8864 -11.8858 -0.9817 -0.9723 -0.7966 -0.7857 -0.6397 -0.6147 -0.3787 -0.3306 -0.2578 -0.2103 -0.1134 -0.0501 -0.0006 0.0373 3.7476 3.7498 4.7057 4.7082 4.8558 4.8574 5.6899 5.6923 6.2739 6.2792 6.5205 6.5242 6.7685 6.7770 6.9033 6.9064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7686 0.1465 ( 8612 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.3001 -19.2988 -19.2751 -19.2747 -17.5656 -17.5651 -17.3525 -17.3512 -17.1979 -17.1965 -17.1751 -17.1740 -16.9898 -16.9890 -16.9513 -16.9492 -11.9200 -11.9194 -11.8864 -11.8858 -0.9771 -0.9713 -0.8061 -0.7748 -0.6618 -0.6130 -0.3782 -0.3221 -0.2558 -0.2101 -0.1119 -0.0492 0.0013 0.0379 3.7378 3.7400 4.7157 4.7194 4.8605 4.8623 5.6894 5.6920 6.3041 6.3145 6.5496 6.5596 6.6229 6.6284 6.8880 6.8931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7686-0.1087 ( 8624 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.3001 -19.2989 -19.2752 -19.2747 -17.5656 -17.5651 -17.3526 -17.3512 -17.1979 -17.1965 -17.1751 -17.1741 -16.9898 -16.9891 -16.9513 -16.9492 -11.9200 -11.9194 -11.8864 -11.8858 -0.9815 -0.9752 -0.8157 -0.7919 -0.6211 -0.5800 -0.3879 -0.3380 -0.2603 -0.2114 -0.1156 -0.0516 -0.0019 0.0360 3.7399 3.7420 4.7202 4.7247 4.8655 4.8678 5.6886 5.6912 6.2750 6.2825 6.5011 6.5064 6.7022 6.7105 6.8976 6.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5763 0.0000 ( 8612 PWs) bands (ev): -38.4258 -38.4258 -36.3135 -36.3135 -36.0881 -36.0881 -19.6687 -19.6675 -19.3017 -19.2998 -19.2760 -19.2754 -17.5664 -17.5658 -17.3532 -17.3521 -17.1972 -17.1961 -17.1781 -17.1763 -16.9898 -16.9891 -16.9542 -16.9510 -11.9101 -11.9092 -11.8787 -11.8777 -0.8589 -0.8312 -0.8076 -0.7416 -0.6051 -0.5323 -0.5111 -0.4391 -0.3362 -0.2406 -0.2270 -0.1468 -0.1129 -0.0469 4.0708 4.0720 4.1140 4.1203 4.8747 4.8791 6.2260 6.2352 6.2558 6.2652 6.2949 6.3001 6.8250 6.8257 6.9948 7.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5763 0.1276 ( 8623 PWs) bands (ev): -38.4258 -38.4258 -36.3135 -36.3135 -36.0881 -36.0881 -19.6687 -19.6675 -19.3017 -19.2998 -19.2760 -19.2754 -17.5664 -17.5658 -17.3533 -17.3521 -17.1972 -17.1961 -17.1781 -17.1763 -16.9898 -16.9891 -16.9542 -16.9510 -11.9101 -11.9092 -11.8787 -11.8777 -0.8587 -0.8306 -0.8084 -0.7421 -0.6059 -0.5319 -0.5111 -0.4392 -0.3348 -0.2404 -0.2256 -0.1473 -0.1141 -0.0471 4.0713 4.0725 4.1128 4.1190 4.8747 4.8793 6.2258 6.2370 6.2541 6.2678 6.2930 6.3023 6.8288 6.8299 6.9869 6.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5763-0.1276 ( 8623 PWs) bands (ev): -38.4258 -38.4258 -36.3135 -36.3135 -36.0881 -36.0881 -19.6687 -19.6675 -19.3017 -19.2998 -19.2760 -19.2754 -17.5664 -17.5658 -17.3533 -17.3521 -17.1972 -17.1961 -17.1781 -17.1763 -16.9898 -16.9891 -16.9542 -16.9510 -11.9101 -11.9092 -11.8787 -11.8777 -0.8587 -0.8306 -0.8084 -0.7421 -0.6059 -0.5319 -0.5111 -0.4392 -0.3348 -0.2404 -0.2256 -0.1473 -0.1141 -0.0471 4.0713 4.0725 4.1128 4.1190 4.8747 4.8793 6.2258 6.2370 6.2541 6.2678 6.2930 6.3023 6.8289 6.8298 6.9870 6.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840-0.0189 ( 8629 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6666 -19.2998 -19.2986 -19.2754 -19.2749 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1963 -17.1753 -17.1741 -16.9896 -16.9888 -16.9516 -16.9495 -11.9203 -11.9196 -11.8869 -11.8863 -0.9776 -0.9730 -0.8018 -0.7601 -0.6725 -0.6108 -0.3777 -0.3153 -0.2684 -0.2089 -0.1157 -0.0503 0.0044 0.0431 3.7410 3.7433 4.7201 4.7233 4.8686 4.8702 5.6692 5.6716 6.2920 6.3015 6.5417 6.5513 6.6383 6.6448 6.9063 6.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840 0.1087 ( 8619 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6675 -19.6666 -19.2998 -19.2986 -19.2754 -19.2749 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1963 -17.1753 -17.1741 -16.9896 -16.9888 -16.9516 -16.9495 -11.9203 -11.9196 -11.8869 -11.8863 -0.9849 -0.9762 -0.7880 -0.7773 -0.6374 -0.6099 -0.3831 -0.3287 -0.2724 -0.2079 -0.1165 -0.0517 0.0032 0.0432 3.7489 3.7511 4.7125 4.7151 4.8627 4.8642 5.6740 5.6765 6.2834 6.2889 6.5279 6.5297 6.7483 6.7568 6.9109 6.9145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3840-0.1465 ( 8636 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6666 -19.2998 -19.2986 -19.2755 -19.2749 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1963 -17.1753 -17.1741 -16.9896 -16.9888 -16.9516 -16.9495 -11.9202 -11.9196 -11.8870 -11.8863 -0.9855 -0.9792 -0.8043 -0.7766 -0.6285 -0.5800 -0.3908 -0.3361 -0.2726 -0.2083 -0.1180 -0.0520 0.0014 0.0420 3.7425 3.7446 4.7265 4.7304 4.8720 4.8739 5.6718 5.6744 6.2670 6.2745 6.5214 6.5269 6.6741 6.6817 6.9047 6.9082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2876 0.0567 ( 8630 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6672 -19.6672 -19.2999 -19.2999 -19.2743 -19.2743 -17.5654 -17.5654 -17.3519 -17.3519 -17.1977 -17.1977 -17.1739 -17.1739 -16.9896 -16.9896 -16.9500 -16.9500 -11.9195 -11.9195 -11.8870 -11.8870 -1.0865 -1.0865 -0.8148 -0.8148 -0.6356 -0.6356 -0.3174 -0.3174 -0.2211 -0.2211 0.0372 0.0372 0.0823 0.0823 3.4963 3.4963 4.7529 4.7529 5.3338 5.3338 5.3757 5.3757 6.2290 6.2290 6.4315 6.4315 6.8052 6.8053 6.9587 6.9588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9818 0.9818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2876 0.1843 ( 8634 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6672 -19.6672 -19.2999 -19.2999 -19.2743 -19.2743 -17.5654 -17.5654 -17.3519 -17.3519 -17.1977 -17.1977 -17.1739 -17.1739 -16.9896 -16.9896 -16.9500 -16.9500 -11.9195 -11.9195 -11.8869 -11.8869 -1.0897 -1.0880 -0.8271 -0.8167 -0.6152 -0.5988 -0.3460 -0.3351 -0.2194 -0.2165 0.0361 0.0369 0.0810 0.0817 3.5108 3.5110 4.7436 4.7438 5.2968 5.2971 5.3733 5.3734 6.3413 6.3470 6.4217 6.4291 6.7869 6.7874 6.9298 6.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9847 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4799 0.0378 ( 8619 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6675 -19.6667 -19.2999 -19.2987 -19.2753 -19.2748 -17.5656 -17.5650 -17.3525 -17.3511 -17.1977 -17.1964 -17.1751 -17.1741 -16.9896 -16.9889 -16.9515 -16.9494 -11.9201 -11.9194 -11.8869 -11.8862 -0.9840 -0.9770 -0.8075 -0.7635 -0.6547 -0.5950 -0.3826 -0.3337 -0.2621 -0.2069 -0.1127 -0.0513 0.0043 0.0393 3.7364 3.7387 4.7256 4.7296 4.8724 4.8744 5.6667 5.6695 6.2949 6.3042 6.5497 6.5565 6.6264 6.6303 6.8937 6.8984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4799 0.1654 ( 8622 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6675 -19.6667 -19.2999 -19.2987 -19.2753 -19.2748 -17.5656 -17.5651 -17.3525 -17.3511 -17.1977 -17.1964 -17.1751 -17.1741 -16.9896 -16.9889 -16.9515 -16.9494 -11.9201 -11.9195 -11.8868 -11.8862 -0.9820 -0.9746 -0.7935 -0.7688 -0.6585 -0.6197 -0.3772 -0.3288 -0.2581 -0.2072 -0.1137 -0.0514 0.0063 0.0405 3.7431 3.7456 4.7126 4.7155 4.8606 4.8621 5.6753 5.6777 6.3136 6.3218 6.5348 6.5391 6.6929 6.7008 6.9028 6.9080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4799-0.0899 ( 8645 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.2999 -19.2987 -19.2754 -19.2749 -17.5656 -17.5651 -17.3525 -17.3511 -17.1978 -17.1964 -17.1752 -17.1741 -16.9897 -16.9889 -16.9515 -16.9494 -11.9201 -11.9194 -11.8869 -11.8862 -0.9891 -0.9810 -0.7988 -0.7806 -0.6181 -0.5875 -0.3884 -0.3494 -0.2633 -0.2071 -0.1157 -0.0530 0.0026 0.0386 3.7443 3.7466 4.7197 4.7229 4.8657 4.8674 5.6727 5.6747 6.2855 6.2917 6.5189 6.5232 6.7570 6.7672 6.9072 6.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6722 0.0189 ( 8633 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.3001 -19.2989 -19.2752 -19.2748 -17.5656 -17.5651 -17.3526 -17.3512 -17.1979 -17.1965 -17.1751 -17.1741 -16.9898 -16.9891 -16.9513 -16.9492 -11.9200 -11.9194 -11.8864 -11.8858 -0.9817 -0.9723 -0.7966 -0.7857 -0.6397 -0.6147 -0.3787 -0.3306 -0.2578 -0.2103 -0.1134 -0.0501 -0.0006 0.0373 3.7476 3.7498 4.7057 4.7082 4.8558 4.8574 5.6899 5.6923 6.2739 6.2792 6.5205 6.5242 6.7684 6.7770 6.9033 6.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6722 0.1465 ( 8612 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.3001 -19.2988 -19.2751 -19.2747 -17.5656 -17.5651 -17.3525 -17.3512 -17.1979 -17.1965 -17.1751 -17.1740 -16.9898 -16.9890 -16.9513 -16.9492 -11.9200 -11.9194 -11.8864 -11.8858 -0.9771 -0.9713 -0.8061 -0.7748 -0.6618 -0.6130 -0.3782 -0.3221 -0.2558 -0.2101 -0.1119 -0.0492 0.0013 0.0379 3.7378 3.7400 4.7157 4.7194 4.8605 4.8623 5.6894 5.6920 6.3041 6.3145 6.5496 6.5596 6.6228 6.6284 6.8881 6.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6722-0.1087 ( 8624 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6676 -19.6667 -19.3001 -19.2989 -19.2752 -19.2747 -17.5656 -17.5651 -17.3526 -17.3512 -17.1979 -17.1965 -17.1751 -17.1741 -16.9898 -16.9891 -16.9513 -16.9492 -11.9200 -11.9194 -11.8864 -11.8858 -0.9815 -0.9752 -0.8157 -0.7919 -0.6211 -0.5800 -0.3879 -0.3380 -0.2603 -0.2114 -0.1156 -0.0516 -0.0019 0.0360 3.7399 3.7420 4.7202 4.7247 4.8655 4.8678 5.6886 5.6912 6.2750 6.2825 6.5011 6.5064 6.7021 6.7104 6.8975 6.9007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2892 0.1133 ( 8632 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6673 -19.6673 -19.3002 -19.3002 -19.2741 -19.2741 -17.5655 -17.5655 -17.3520 -17.3520 -17.1979 -17.1979 -17.1738 -17.1738 -16.9900 -16.9900 -16.9497 -16.9497 -11.9194 -11.9194 -11.8861 -11.8861 -1.0824 -1.0824 -0.8393 -0.8393 -0.5984 -0.5984 -0.3410 -0.3410 -0.2151 -0.2151 0.0345 0.0345 0.0767 0.0767 3.5158 3.5158 4.7280 4.7280 5.3009 5.3009 5.3546 5.3546 6.3379 6.3379 6.4625 6.4626 6.7928 6.7929 6.9606 6.9608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2892 0.2409 ( 8633 PWs) bands (ev): -38.4259 -38.4259 -36.3136 -36.3136 -36.0882 -36.0882 -19.6673 -19.6673 -19.3002 -19.3002 -19.2741 -19.2741 -17.5655 -17.5655 -17.3520 -17.3520 -17.1979 -17.1979 -17.1738 -17.1738 -16.9900 -16.9900 -16.9497 -16.9497 -11.9194 -11.9194 -11.8861 -11.8861 -1.0838 -1.0818 -0.8363 -0.8264 -0.6273 -0.6142 -0.3244 -0.3172 -0.2204 -0.2189 0.0351 0.0356 0.0768 0.0770 3.4993 3.4994 4.7430 4.7431 5.3434 5.3437 5.3550 5.3551 6.2865 6.2876 6.4090 6.4125 6.7924 6.7937 6.9304 6.9319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9982 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4299 ev ! total energy = -296.72955525 Ry Harris-Foulkes estimate = -296.72955525 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.96633173 Ry hartree contribution = 75.91663863 Ry xc contribution = -59.67504654 Ry ewald contribution = -178.00437827 Ry smearing contrib. (-TS) = -0.00043734 Ry convergence has been achieved in 21 iterations Writing output data file Ca3SiBr2.save init_run : 13.21s CPU 22.63s WALL ( 1 calls) electrons : 615.17s CPU 620.51s WALL ( 1 calls) Called by init_run: wfcinit : 8.52s CPU 9.46s WALL ( 1 calls) potinit : 0.59s CPU 2.36s WALL ( 1 calls) Called by electrons: c_bands : 536.76s CPU 540.00s WALL ( 21 calls) sum_band : 68.21s CPU 68.90s WALL ( 21 calls) v_of_rho : 0.39s CPU 1.33s WALL ( 22 calls) v_h : 0.02s CPU 0.04s WALL ( 22 calls) v_xc : 0.36s CPU 0.90s WALL ( 22 calls) newd : 9.72s CPU 9.83s WALL ( 22 calls) mix_rho : 0.61s CPU 1.27s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.36s CPU 1.83s WALL ( 2408 calls) cegterg : 510.71s CPU 513.70s WALL ( 1176 calls) Called by sum_band: sum_band:bec : 5.69s CPU 6.02s WALL ( 1176 calls) addusdens : 4.13s CPU 4.13s WALL ( 21 calls) Called by *egterg: h_psi : 274.38s CPU 278.99s WALL ( 6432 calls) s_psi : 27.24s CPU 27.29s WALL ( 6432 calls) g_psi : 0.63s CPU 0.59s WALL ( 5200 calls) cdiaghg : 132.51s CPU 131.27s WALL ( 6376 calls) cegterg:over : 32.81s CPU 31.67s WALL ( 5200 calls) cegterg:upda : 9.82s CPU 11.62s WALL ( 5200 calls) cegterg:last : 4.16s CPU 4.60s WALL ( 1179 calls) Called by h_psi: h_psi:vloc : 220.60s CPU 223.83s WALL ( 6432 calls) h_psi:vnl : 53.28s CPU 54.36s WALL ( 6432 calls) add_vuspsi : 20.46s CPU 22.46s WALL ( 6432 calls) General routines calbec : 44.43s CPU 43.21s WALL ( 7608 calls) fft : 1.46s CPU 2.33s WALL ( 666 calls) ffts : 0.08s CPU 0.42s WALL ( 172 calls) fftw : 250.31s CPU 254.20s WALL ( 804704 calls) interpolate : 0.26s CPU 0.60s WALL ( 172 calls) Parallel routines fft_scatter : 156.03s CPU 157.04s WALL ( 805542 calls) PWSCF : 10m44.46s CPU 11m40.67s WALL This run was terminated on: 14:25:55 20Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=