Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 49 14 3937 1893 305 Max 81 50 15 3943 1928 312 Sum 2909 1789 529 141881 68741 11103 bravais-lattice index = 14 lattice parameter (alat) = 9.3352 a.u. unit-cell volume = 1440.3284 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.335246 celldm(2)= 1.378543 celldm(3)= 1.412551 celldm(4)= -0.192864 celldm(5)= -0.084721 celldm(6)= -0.343168 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.473072 1.294829 0.000000 ) a(3) = ( -0.119673 -0.333767 1.367325 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.365354 0.176707 ) b(2) = ( 0.000000 0.772303 0.188521 ) b(3) = ( 0.000000 0.000000 0.731355 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1828388), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3656776), wk = 0.0104167 k( 4) = ( 0.0000000 0.1930757 0.0471302), wk = 0.0208333 k( 5) = ( 0.0000000 0.1930757 0.2299690), wk = 0.0208333 k( 6) = ( 0.0000000 0.1930757 -0.3185474), wk = 0.0208333 k( 7) = ( 0.0000000 0.1930757 -0.1357086), wk = 0.0208333 k( 8) = ( 0.0000000 -0.3861513 -0.0942604), wk = 0.0104167 k( 9) = ( 0.0000000 -0.3861513 0.0885783), wk = 0.0208333 k( 10) = ( 0.0000000 -0.3861513 -0.4599380), wk = 0.0104167 k( 11) = ( 0.1666667 0.0608924 0.0294512), wk = 0.0208333 k( 12) = ( 0.1666667 0.0608924 0.2122900), wk = 0.0208333 k( 13) = ( 0.1666667 0.0608924 -0.3362263), wk = 0.0208333 k( 14) = ( 0.1666667 0.0608924 -0.1533875), wk = 0.0208333 k( 15) = ( 0.1666667 0.2539681 0.0765815), wk = 0.0208333 k( 16) = ( 0.1666667 0.2539681 0.2594202), wk = 0.0208333 k( 17) = ( 0.1666667 0.2539681 -0.2890961), wk = 0.0208333 k( 18) = ( 0.1666667 0.2539681 -0.1062573), wk = 0.0208333 k( 19) = ( 0.1666667 -0.3252589 -0.0648092), wk = 0.0208333 k( 20) = ( 0.1666667 -0.3252589 0.1180296), wk = 0.0208333 k( 21) = ( 0.1666667 -0.3252589 -0.4304868), wk = 0.0208333 k( 22) = ( 0.1666667 -0.3252589 -0.2476480), wk = 0.0208333 k( 23) = ( 0.1666667 -0.1321832 -0.0176790), wk = 0.0208333 k( 24) = ( 0.1666667 -0.1321832 0.1651598), wk = 0.0208333 k( 25) = ( 0.1666667 -0.1321832 -0.3833565), wk = 0.0208333 k( 26) = ( 0.1666667 -0.1321832 -0.2005178), wk = 0.0208333 k( 27) = ( 0.3333333 0.1217848 0.0589025), wk = 0.0208333 k( 28) = ( 0.3333333 0.1217848 0.2417413), wk = 0.0208333 k( 29) = ( 0.3333333 0.1217848 -0.3067751), wk = 0.0208333 k( 30) = ( 0.3333333 0.1217848 -0.1239363), wk = 0.0208333 k( 31) = ( 0.3333333 0.3148605 0.1060327), wk = 0.0208333 k( 32) = ( 0.3333333 0.3148605 0.2888715), wk = 0.0208333 k( 33) = ( 0.3333333 0.3148605 -0.2596449), wk = 0.0208333 k( 34) = ( 0.3333333 0.3148605 -0.0768061), wk = 0.0208333 k( 35) = ( 0.3333333 -0.2643665 -0.0353580), wk = 0.0208333 k( 36) = ( 0.3333333 -0.2643665 0.1474808), wk = 0.0208333 k( 37) = ( 0.3333333 -0.2643665 -0.4010355), wk = 0.0208333 k( 38) = ( 0.3333333 -0.2643665 -0.2181967), wk = 0.0208333 k( 39) = ( 0.3333333 -0.0712908 0.0117723), wk = 0.0208333 k( 40) = ( 0.3333333 -0.0712908 0.1946110), wk = 0.0208333 k( 41) = ( 0.3333333 -0.0712908 -0.3539053), wk = 0.0208333 k( 42) = ( 0.3333333 -0.0712908 -0.1710665), wk = 0.0208333 k( 43) = ( -0.5000000 -0.1826772 -0.0883537), wk = 0.0104167 k( 44) = ( -0.5000000 -0.1826772 0.0944851), wk = 0.0208333 k( 45) = ( -0.5000000 -0.1826772 -0.4540313), wk = 0.0104167 k( 46) = ( -0.5000000 0.0103984 -0.0412235), wk = 0.0208333 k( 47) = ( -0.5000000 0.0103984 0.1416153), wk = 0.0208333 k( 48) = ( -0.5000000 0.0103984 -0.4069011), wk = 0.0208333 k( 49) = ( -0.5000000 0.0103984 -0.2240623), wk = 0.0208333 k( 50) = ( -0.5000000 -0.5688285 -0.1826142), wk = 0.0104167 k( 51) = ( -0.5000000 -0.5688285 0.0002246), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5688285 -0.5482917), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0208333 k( 13) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0208333 k( 14) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0208333 k( 15) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0208333 k( 17) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 18) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0208333 k( 19) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0208333 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0208333 k( 23) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0208333 k( 24) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0208333 k( 25) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0208333 k( 26) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0208333 k( 27) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 28) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0208333 k( 29) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0208333 k( 30) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0208333 k( 31) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0208333 k( 32) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0208333 k( 33) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0208333 k( 35) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 36) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0208333 k( 37) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 38) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0208333 k( 39) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0208333 k( 40) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0208333 k( 41) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0208333 k( 42) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0208333 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 44) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 45) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 46) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 49) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0208333 k( 50) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 51) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 141881 G-vectors FFT dimensions: ( 54, 75, 75) Smooth grid: 68741 G-vectors FFT dimensions: ( 45, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 486, 128) NL pseudopotentials 1.13 Mb ( 243, 304) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.03 Mb ( 3943) G-vector shells 0.03 Mb ( 3943) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.80 Mb ( 486, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.19 Mb ( 304, 2, 128) Arrays for rho mixing 1.48 Mb ( 12150, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 105.98576, renormalised to 106.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 98.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 total cpu time spent up to now is 53.6 secs total energy = -677.31646622 Ry Harris-Foulkes estimate = -680.76319595 Ry estimated scf accuracy < 4.41664311 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 5.3 total cpu time spent up to now is 93.3 secs total energy = -677.06877797 Ry Harris-Foulkes estimate = -688.50363210 Ry estimated scf accuracy < 40.56644764 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 5.0 total cpu time spent up to now is 135.6 secs total energy = -679.39761738 Ry Harris-Foulkes estimate = -681.37939386 Ry estimated scf accuracy < 10.17946703 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 155.1 secs total energy = -680.15663756 Ry Harris-Foulkes estimate = -680.70091384 Ry estimated scf accuracy < 6.75750113 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 176.1 secs total energy = -680.22664164 Ry Harris-Foulkes estimate = -680.40901992 Ry estimated scf accuracy < 0.59597417 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 2.9 total cpu time spent up to now is 199.2 secs total energy = -680.29537654 Ry Harris-Foulkes estimate = -680.53470915 Ry estimated scf accuracy < 5.39259572 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 218.7 secs total energy = -680.26852721 Ry Harris-Foulkes estimate = -680.34031921 Ry estimated scf accuracy < 1.46400657 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 238.2 secs total energy = -680.30497490 Ry Harris-Foulkes estimate = -680.32233127 Ry estimated scf accuracy < 0.42902886 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.1 total cpu time spent up to now is 257.7 secs total energy = -680.30731196 Ry Harris-Foulkes estimate = -680.31085217 Ry estimated scf accuracy < 0.05634616 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 8.2 total cpu time spent up to now is 289.2 secs total energy = -680.30527748 Ry Harris-Foulkes estimate = -680.30933428 Ry estimated scf accuracy < 0.06761579 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 308.7 secs total energy = -680.30711501 Ry Harris-Foulkes estimate = -680.30870583 Ry estimated scf accuracy < 0.05068413 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 1.0 total cpu time spent up to now is 328.2 secs total energy = -680.30680124 Ry Harris-Foulkes estimate = -680.30770479 Ry estimated scf accuracy < 0.00839007 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.92E-06, avg # of iterations = 7.0 total cpu time spent up to now is 358.1 secs total energy = -680.30714669 Ry Harris-Foulkes estimate = -680.30733663 Ry estimated scf accuracy < 0.00254472 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.40E-06, avg # of iterations = 5.3 total cpu time spent up to now is 384.5 secs total energy = -680.30727121 Ry Harris-Foulkes estimate = -680.30729394 Ry estimated scf accuracy < 0.00021089 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 4.4 total cpu time spent up to now is 417.9 secs total energy = -680.30732417 Ry Harris-Foulkes estimate = -680.30733547 Ry estimated scf accuracy < 0.00025767 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 1.0 total cpu time spent up to now is 437.4 secs total energy = -680.30732871 Ry Harris-Foulkes estimate = -680.30733097 Ry estimated scf accuracy < 0.00000971 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 1.3 total cpu time spent up to now is 457.4 secs total energy = -680.30732980 Ry Harris-Foulkes estimate = -680.30733026 Ry estimated scf accuracy < 0.00000608 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 476.9 secs total energy = -680.30733010 Ry Harris-Foulkes estimate = -680.30733014 Ry estimated scf accuracy < 0.00000056 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 501.1 secs total energy = -680.30733016 Ry Harris-Foulkes estimate = -680.30733020 Ry estimated scf accuracy < 0.00000013 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.6 total cpu time spent up to now is 524.0 secs total energy = -680.30733018 Ry Harris-Foulkes estimate = -680.30733019 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 550.9 secs total energy = -680.30733018 Ry Harris-Foulkes estimate = -680.30733019 Ry estimated scf accuracy < 0.00000006 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 570.4 secs total energy = -680.30733019 Ry Harris-Foulkes estimate = -680.30733019 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 589.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8621 PWs) bands (ev): -35.5091 -35.5091 -35.4983 -35.4983 -20.0082 -20.0082 -19.8995 -19.8995 -19.6869 -19.6869 -19.4932 -19.4932 -19.3164 -19.3164 -19.2240 -19.2240 -19.1419 -19.1419 -19.1383 -19.1383 -16.6404 -16.6404 -16.6298 -16.6298 -16.3096 -16.3096 -16.2784 -16.2784 -16.2039 -16.2039 -16.1578 -16.1578 -15.5416 -15.5416 -14.5837 -14.5837 -13.8348 -13.8348 -13.8080 -13.8080 -3.4470 -3.4470 -3.4102 -3.4102 -2.3605 -2.3605 -2.3544 -2.3544 -2.2186 -2.2186 -2.0404 -2.0404 -1.9882 -1.9882 -1.7773 -1.7773 -1.5555 -1.5555 -1.3283 -1.3283 -1.2106 -1.2106 -0.9366 -0.9366 -0.8678 -0.8678 -0.8275 -0.8275 -0.7106 -0.7106 -0.5271 -0.5271 -0.4049 -0.4049 -0.3720 -0.3720 -0.2548 -0.2548 -0.1764 -0.1764 -0.0561 -0.0561 0.0690 0.0690 0.0933 0.0933 0.3410 0.3410 0.3998 0.3998 0.4361 0.4361 0.5932 0.5932 0.6066 0.6066 0.6691 0.6691 1.1823 1.1823 1.1900 1.1900 1.2430 1.2430 1.3110 1.3110 1.3639 1.3639 1.4263 1.4263 1.4654 1.4654 8.9387 8.9387 9.8005 9.8005 9.9972 9.9972 10.2451 10.2452 10.3664 10.3664 10.3697 10.3697 10.5362 10.5362 10.5422 10.5422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9849 0.9849 0.3049 0.3049 0.0089 0.0089 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1828 ( 8608 PWs) bands (ev): -35.5076 -35.5076 -35.4999 -35.4999 -20.0592 -20.0592 -19.9425 -19.9425 -19.5870 -19.5870 -19.4708 -19.4708 -19.3092 -19.3092 -19.2322 -19.2322 -19.1493 -19.1493 -19.1377 -19.1377 -16.6562 -16.6562 -16.6230 -16.6230 -16.3167 -16.3167 -16.2785 -16.2785 -16.2096 -16.2096 -16.1689 -16.1689 -15.5380 -15.5380 -14.5836 -14.5836 -13.8304 -13.8304 -13.8112 -13.8112 -3.4967 -3.4967 -3.2707 -3.2707 -2.3607 -2.3607 -2.2988 -2.2988 -2.1890 -2.1890 -2.0398 -2.0398 -1.9674 -1.9674 -1.7469 -1.7469 -1.6123 -1.6123 -1.4121 -1.4121 -1.2255 -1.2255 -0.9662 -0.9662 -0.9013 -0.9013 -0.7912 -0.7912 -0.7379 -0.7379 -0.5475 -0.5475 -0.3814 -0.3814 -0.3586 -0.3586 -0.2453 -0.2453 -0.1562 -0.1562 -0.0621 -0.0621 0.0621 0.0621 0.1771 0.1771 0.2595 0.2595 0.3917 0.3917 0.4218 0.4218 0.5388 0.5388 0.5860 0.5860 0.7075 0.7075 1.1043 1.1043 1.2072 1.2072 1.2401 1.2401 1.2818 1.2818 1.3901 1.3901 1.4330 1.4330 1.4527 1.4527 9.2762 9.2762 9.8062 9.8062 9.9657 9.9657 10.2640 10.2640 10.3107 10.3108 10.3446 10.3446 10.4574 10.4574 10.7048 10.7048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9877 0.9877 0.7892 0.7892 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3657 ( 8618 PWs) bands (ev): -35.5042 -35.5042 -35.5032 -35.5032 -20.1003 -20.1003 -19.9707 -19.9707 -19.5212 -19.5212 -19.4276 -19.4276 -19.2869 -19.2869 -19.2686 -19.2686 -19.1519 -19.1519 -19.1405 -19.1405 -16.6528 -16.6528 -16.6354 -16.6354 -16.3167 -16.3167 -16.2949 -16.2949 -16.1932 -16.1932 -16.1927 -16.1927 -15.5344 -15.5344 -14.5836 -14.5836 -13.8218 -13.8218 -13.8186 -13.8186 -3.4975 -3.4975 -3.1842 -3.1842 -2.2965 -2.2965 -2.2867 -2.2867 -2.1254 -2.1254 -2.0123 -2.0123 -1.9326 -1.9326 -1.8337 -1.8337 -1.6960 -1.6960 -1.4078 -1.4078 -1.2814 -1.2814 -0.9981 -0.9981 -0.9385 -0.9385 -0.7913 -0.7913 -0.6856 -0.6856 -0.5629 -0.5629 -0.4326 -0.4326 -0.2983 -0.2983 -0.2052 -0.2052 -0.1685 -0.1685 -0.0753 -0.0753 0.1290 0.1290 0.1567 0.1567 0.2321 0.2321 0.3834 0.3834 0.3865 0.3865 0.4726 0.4726 0.6068 0.6068 0.7110 0.7110 1.0540 1.0540 1.1947 1.1947 1.2154 1.2154 1.2728 1.2728 1.4170 1.4170 1.4389 1.4389 1.4485 1.4485 9.7921 9.7921 9.8120 9.8120 10.1304 10.1304 10.1322 10.1322 10.2956 10.2956 10.3049 10.3049 10.4422 10.4422 10.5199 10.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9980 0.9980 0.8791 0.8791 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1931 0.0471 ( 8617 PWs) bands (ev): -35.5091 -35.5091 -35.4983 -35.4983 -20.0110 -20.0110 -19.9388 -19.9388 -19.7074 -19.7074 -19.4759 -19.4759 -19.3063 -19.3063 -19.2639 -19.2639 -19.1041 -19.1041 -19.0700 -19.0700 -16.6457 -16.6457 -16.6344 -16.6344 -16.3099 -16.3099 -16.2887 -16.2887 -16.2241 -16.2241 -16.1632 -16.1632 -15.5364 -15.5364 -14.5834 -14.5834 -13.8341 -13.8341 -13.8070 -13.8070 -3.6210 -3.6210 -3.1538 -3.1538 -2.3994 -2.3994 -2.2586 -2.2586 -2.1329 -2.1329 -2.0470 -2.0470 -1.9394 -1.9394 -1.8298 -1.8298 -1.5319 -1.5319 -1.4467 -1.4467 -1.1311 -1.1311 -1.0817 -1.0817 -0.9263 -0.9263 -0.7777 -0.7777 -0.7027 -0.7027 -0.5231 -0.5231 -0.3493 -0.3493 -0.3252 -0.3252 -0.2939 -0.2939 -0.2162 -0.2162 -0.1331 -0.1331 0.0514 0.0514 0.1365 0.1365 0.3003 0.3003 0.3770 0.3770 0.4461 0.4461 0.5756 0.5756 0.5881 0.5881 0.7261 0.7261 1.1085 1.1085 1.2014 1.2014 1.2261 1.2261 1.2798 1.2798 1.3800 1.3800 1.4232 1.4232 1.4832 1.4832 9.3110 9.3110 9.8020 9.8020 10.0110 10.0110 10.2567 10.2567 10.3632 10.3632 10.3768 10.3768 10.5354 10.5354 10.5474 10.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9956 0.9956 0.8121 0.8121 0.0027 0.0027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1931 0.2300 ( 8624 PWs) bands (ev): -35.5075 -35.5075 -35.4999 -35.4999 -20.0695 -20.0695 -19.9649 -19.9649 -19.6296 -19.6296 -19.4403 -19.4403 -19.3028 -19.3028 -19.2717 -19.2717 -19.1007 -19.1007 -19.0777 -19.0777 -16.6608 -16.6608 -16.6279 -16.6279 -16.3194 -16.3194 -16.2838 -16.2838 -16.2252 -16.2252 -16.1820 -16.1820 -15.5325 -15.5325 -14.5834 -14.5834 -13.8301 -13.8301 -13.8098 -13.8098 -3.6052 -3.6052 -3.0684 -3.0684 -2.4031 -2.4031 -2.2259 -2.2259 -2.0989 -2.0989 -1.9963 -1.9963 -1.9255 -1.9255 -1.8207 -1.8207 -1.6581 -1.6581 -1.4820 -1.4820 -1.1348 -1.1348 -1.0449 -1.0449 -0.9681 -0.9681 -0.7942 -0.7942 -0.7041 -0.7041 -0.5130 -0.5130 -0.3888 -0.3888 -0.3093 -0.3093 -0.2662 -0.2662 -0.2369 -0.2369 -0.1116 -0.1116 0.0998 0.0998 0.1467 0.1467 0.2368 0.2368 0.4035 0.4035 0.4314 0.4314 0.4793 0.4793 0.5482 0.5482 0.7494 0.7494 1.0663 1.0663 1.1680 1.1680 1.2271 1.2271 1.2725 1.2725 1.4143 1.4143 1.4247 1.4247 1.4948 1.4948 9.6884 9.6884 9.8084 9.8084 10.0566 10.0566 10.2708 10.2708 10.3276 10.3276 10.3470 10.3470 10.4676 10.4676 10.6943 10.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.8812 0.8812 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1931-0.3185 ( 8624 PWs) bands (ev): -35.5042 -35.5042 -35.5032 -35.5032 -20.0969 -20.0969 -20.0088 -20.0088 -19.5276 -19.5276 -19.4464 -19.4464 -19.3313 -19.3313 -19.2462 -19.2462 -19.1001 -19.1001 -19.0802 -19.0802 -16.6556 -16.6556 -16.6409 -16.6409 -16.3182 -16.3182 -16.2983 -16.2983 -16.2138 -16.2138 -16.2000 -16.2000 -15.5340 -15.5340 -14.5837 -14.5837 -13.8203 -13.8203 -13.8182 -13.8182 -3.4625 -3.4625 -3.1284 -3.1284 -2.3397 -2.3397 -2.2138 -2.2138 -2.1351 -2.1351 -2.0058 -2.0058 -1.8832 -1.8832 -1.8418 -1.8418 -1.6441 -1.6441 -1.4029 -1.4029 -1.1927 -1.1927 -1.0823 -1.0823 -0.9844 -0.9844 -0.8695 -0.8695 -0.6714 -0.6714 -0.5539 -0.5539 -0.4517 -0.4517 -0.3803 -0.3803 -0.3080 -0.3080 -0.2148 -0.2148 -0.0482 -0.0482 0.0594 0.0594 0.1655 0.1655 0.2378 0.2378 0.3567 0.3567 0.4526 0.4526 0.4909 0.4909 0.5526 0.5526 0.7323 0.7323 1.1181 1.1181 1.2098 1.2098 1.2475 1.2475 1.2818 1.2818 1.3784 1.3784 1.4023 1.4023 1.4898 1.4898 9.7909 9.7909 9.8267 9.8267 10.1240 10.1240 10.2448 10.2448 10.2870 10.2870 10.3409 10.3409 10.5451 10.5451 10.7900 10.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9789 0.9789 0.7887 0.7887 0.0031 0.0031 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1931-0.1357 ( 8607 PWs) bands (ev): -35.5075 -35.5075 -35.4999 -35.4999 -20.0457 -20.0457 -19.9956 -19.9956 -19.5906 -19.5906 -19.4866 -19.4866 -19.3183 -19.3183 -19.2456 -19.2456 -19.1046 -19.1046 -19.0707 -19.0707 -16.6591 -16.6591 -16.6288 -16.6288 -16.3180 -16.3180 -16.2839 -16.2839 -16.2280 -16.2280 -16.1759 -16.1759 -15.5378 -15.5378 -14.5837 -14.5837 -13.8289 -13.8289 -13.8108 -13.8108 -3.4598 -3.4598 -3.2316 -3.2316 -2.3378 -2.3378 -2.2442 -2.2442 -2.1831 -2.1831 -2.0435 -2.0435 -1.9240 -1.9240 -1.8261 -1.8261 -1.5248 -1.5248 -1.3546 -1.3546 -1.1843 -1.1843 -1.1145 -1.1145 -0.9262 -0.9262 -0.8502 -0.8502 -0.7136 -0.7136 -0.5600 -0.5600 -0.4362 -0.4362 -0.3807 -0.3807 -0.3237 -0.3237 -0.2048 -0.2048 -0.0512 -0.0512 0.0661 0.0661 0.0951 0.0951 0.2946 0.2946 0.3591 0.3591 0.4626 0.4626 0.5489 0.5489 0.6021 0.6021 0.7300 0.7300 1.1751 1.1751 1.2247 1.2247 1.2655 1.2655 1.2895 1.2895 1.3297 1.3297 1.3903 1.3903 1.4774 1.4774 9.4480 9.4480 9.8067 9.8067 9.9564 9.9564 10.2853 10.2853 10.3020 10.3020 10.3316 10.3316 10.5053 10.5053 10.7546 10.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9960 0.9960 0.9256 0.9256 0.6793 0.6793 0.0998 0.0998 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3862-0.0943 ( 8588 PWs) bands (ev): -35.5091 -35.5091 -35.4983 -35.4983 -20.0058 -20.0058 -19.9827 -19.9827 -19.7249 -19.7249 -19.4545 -19.4545 -19.3182 -19.3182 -19.2758 -19.2758 -19.0590 -19.0590 -19.0247 -19.0247 -16.6506 -16.6506 -16.6407 -16.6407 -16.3095 -16.3095 -16.3005 -16.3005 -16.2434 -16.2434 -16.1674 -16.1674 -15.5315 -15.5315 -14.5832 -14.5832 -13.8332 -13.8332 -13.8063 -13.8063 -3.6839 -3.6839 -2.9982 -2.9982 -2.3233 -2.3233 -2.3032 -2.3032 -2.1148 -2.1148 -1.9562 -1.9562 -1.8926 -1.8926 -1.8461 -1.8461 -1.5522 -1.5522 -1.5131 -1.5131 -1.2193 -1.2193 -1.0395 -1.0395 -1.0258 -1.0258 -0.7582 -0.7582 -0.6378 -0.6378 -0.4862 -0.4862 -0.4250 -0.4250 -0.3232 -0.3232 -0.2742 -0.2742 -0.2565 -0.2565 -0.1590 -0.1590 0.0688 0.0688 0.1064 0.1064 0.2595 0.2595 0.3553 0.3553 0.4145 0.4145 0.5897 0.5897 0.6126 0.6126 0.7651 0.7651 1.0527 1.0527 1.1133 1.1133 1.2566 1.2566 1.2742 1.2742 1.4029 1.4029 1.4212 1.4212 1.4982 1.4982 9.7999 9.7999 9.8016 9.8016 10.1776 10.1776 10.2331 10.2331 10.3577 10.3577 10.4442 10.4442 10.4496 10.4496 10.5522 10.5522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9598 0.9598 0.8672 0.8672 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3862 0.0886 ( 8600 PWs) bands (ev): -35.5075 -35.5075 -35.4999 -35.4999 -20.0541 -20.0541 -20.0176 -20.0176 -19.6345 -19.6345 -19.4469 -19.4469 -19.3294 -19.3294 -19.2609 -19.2609 -19.0551 -19.0551 -19.0277 -19.0277 -16.6637 -16.6637 -16.6348 -16.6348 -16.3216 -16.3216 -16.2900 -16.2900 -16.2436 -16.2436 -16.1866 -16.1866 -15.5325 -15.5325 -14.5835 -14.5835 -13.8285 -13.8285 -13.8095 -13.8095 -3.5761 -3.5761 -3.0106 -3.0106 -2.3150 -2.3150 -2.2653 -2.2653 -2.1008 -2.1008 -2.0083 -2.0083 -1.8977 -1.8977 -1.8351 -1.8351 -1.5179 -1.5179 -1.4653 -1.4653 -1.2188 -1.2188 -1.0975 -1.0975 -1.0116 -1.0116 -0.8444 -0.8444 -0.6109 -0.6109 -0.5324 -0.5324 -0.4717 -0.4717 -0.3668 -0.3668 -0.2630 -0.2630 -0.2418 -0.2418 -0.2086 -0.2086 0.0363 0.0363 0.1370 0.1370 0.2328 0.2328 0.3503 0.3503 0.4225 0.4225 0.5539 0.5539 0.6196 0.6196 0.7512 0.7512 1.1018 1.1018 1.2061 1.2061 1.2572 1.2572 1.2701 1.2701 1.3661 1.3661 1.4087 1.4087 1.5042 1.5042 9.8014 9.8014 9.8211 9.8211 10.1739 10.1739 10.2730 10.2730 10.3196 10.3196 10.3265 10.3265 10.6305 10.6305 10.7662 10.7664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9580 0.9580 0.8987 0.8987 0.0076 0.0076 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3862-0.4599 ( 8604 PWs) bands (ev): -35.5042 -35.5042 -35.5032 -35.5032 -20.0797 -20.0797 -20.0583 -20.0583 -19.5353 -19.5353 -19.4621 -19.4621 -19.3429 -19.3429 -19.2463 -19.2463 -19.0486 -19.0486 -19.0333 -19.0333 -16.6572 -16.6572 -16.6484 -16.6484 -16.3183 -16.3183 -16.3058 -16.3058 -16.2292 -16.2292 -16.2092 -16.2092 -15.5338 -15.5338 -14.5838 -14.5838 -13.8183 -13.8183 -13.8182 -13.8182 -3.4325 -3.4325 -3.0621 -3.0621 -2.2719 -2.2719 -2.2651 -2.2651 -2.1329 -2.1329 -1.9913 -1.9913 -1.8988 -1.8988 -1.8223 -1.8223 -1.4526 -1.4526 -1.4324 -1.4324 -1.2056 -1.2056 -1.1811 -1.1811 -1.0087 -1.0087 -0.9529 -0.9529 -0.6137 -0.6137 -0.5382 -0.5382 -0.4512 -0.4512 -0.4154 -0.4154 -0.4035 -0.4035 -0.2117 -0.2117 -0.2105 -0.2105 0.0758 0.0758 0.1317 0.1317 0.2300 0.2300 0.3391 0.3391 0.4179 0.4179 0.5150 0.5150 0.5997 0.5997 0.7548 0.7548 1.2197 1.2197 1.2416 1.2416 1.2681 1.2681 1.2814 1.2814 1.3037 1.3037 1.3800 1.3800 1.5107 1.5107 9.8064 9.8064 9.8174 9.8174 10.2634 10.2635 10.2664 10.2664 10.2844 10.2844 10.3163 10.3163 10.8233 10.8234 10.8619 10.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9863 0.9863 0.9108 0.9108 0.7943 0.7943 0.4288 0.4288 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0609 0.0295 ( 8623 PWs) bands (ev): -35.5090 -35.5090 -35.4982 -35.4982 -19.9969 -19.9969 -19.8976 -19.8976 -19.6948 -19.6948 -19.4764 -19.4764 -19.3061 -19.3061 -19.2410 -19.2410 -19.1529 -19.1529 -19.1424 -19.1424 -16.6491 -16.6491 -16.6394 -16.6394 -16.3208 -16.3208 -16.2861 -16.2861 -16.2038 -16.2038 -16.1576 -16.1576 -15.5313 -15.5313 -14.5995 -14.5995 -13.8085 -13.8085 -13.7844 -13.7844 -3.5605 -3.5605 -3.3028 -3.3028 -2.4222 -2.4222 -2.2966 -2.2966 -2.1673 -2.1673 -2.0430 -2.0430 -1.9207 -1.9207 -1.7685 -1.7685 -1.5170 -1.5170 -1.4192 -1.4192 -1.1780 -1.1780 -0.9465 -0.9465 -0.9325 -0.9325 -0.7952 -0.7952 -0.7061 -0.7061 -0.5985 -0.5985 -0.4176 -0.4176 -0.2844 -0.2844 -0.2401 -0.2401 -0.1452 -0.1452 -0.0305 -0.0305 0.0737 0.0737 0.1145 0.1145 0.2578 0.2578 0.3394 0.3394 0.4273 0.4273 0.5769 0.5769 0.6054 0.6054 0.7819 0.7819 1.1579 1.1579 1.1765 1.1765 1.2160 1.2160 1.2409 1.2409 1.3334 1.3334 1.4102 1.4102 1.4659 1.4659 9.2569 9.2569 9.7932 9.7932 10.0358 10.0358 10.2356 10.2356 10.3362 10.3363 10.3651 10.3651 10.5354 10.5358 10.5883 10.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9979 0.9979 0.9870 0.9870 0.0780 0.0780 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0609 0.2123 ( 8599 PWs) bands (ev): -35.5074 -35.5074 -35.4998 -35.4998 -20.0561 -20.0561 -19.9299 -19.9299 -19.6106 -19.6106 -19.4326 -19.4326 -19.2999 -19.2999 -19.2611 -19.2611 -19.1589 -19.1589 -19.1385 -19.1385 -16.6634 -16.6634 -16.6334 -16.6334 -16.3269 -16.3269 -16.2891 -16.2891 -16.2087 -16.2087 -16.1693 -16.1693 -15.5268 -15.5268 -14.5995 -14.5995 -13.8012 -13.8012 -13.7904 -13.7904 -3.5896 -3.5896 -3.1715 -3.1715 -2.4201 -2.4201 -2.2356 -2.2356 -2.1178 -2.1178 -1.9935 -1.9935 -1.9456 -1.9456 -1.7809 -1.7809 -1.6324 -1.6324 -1.4557 -1.4557 -1.1983 -1.1983 -0.9660 -0.9660 -0.8993 -0.8993 -0.8368 -0.8368 -0.7307 -0.7307 -0.5752 -0.5752 -0.3905 -0.3905 -0.3244 -0.3244 -0.2055 -0.2055 -0.1313 -0.1313 -0.0709 -0.0709 0.1171 0.1171 0.1588 0.1588 0.2524 0.2524 0.3125 0.3125 0.4153 0.4153 0.5053 0.5053 0.5837 0.5837 0.7864 0.7864 1.1142 1.1142 1.1464 1.1464 1.1991 1.1991 1.2503 1.2503 1.3600 1.3600 1.4259 1.4259 1.4542 1.4542 9.6517 9.6517 9.7841 9.7841 10.0229 10.0229 10.2186 10.2186 10.3427 10.3427 10.3739 10.3739 10.4318 10.4319 10.6952 10.6954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9743 0.9743 0.0118 0.0118 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0609-0.3362 ( 8626 PWs) bands (ev): -35.5041 -35.5041 -35.5031 -35.5031 -20.0856 -20.0856 -19.9733 -19.9733 -19.5189 -19.5189 -19.4305 -19.4305 -19.2981 -19.2981 -19.2585 -19.2585 -19.1615 -19.1615 -19.1410 -19.1410 -16.6623 -16.6623 -16.6425 -16.6425 -16.3274 -16.3274 -16.3039 -16.3039 -16.1970 -16.1970 -16.1882 -16.1882 -15.5261 -15.5261 -14.5993 -14.5993 -13.8012 -13.8012 -13.7896 -13.7896 -3.5089 -3.5089 -3.1584 -3.1584 -2.3505 -2.3505 -2.2741 -2.2741 -2.1057 -2.1057 -2.0313 -2.0313 -1.8976 -1.8976 -1.7393 -1.7393 -1.6902 -1.6902 -1.4009 -1.4009 -1.2786 -1.2786 -0.9899 -0.9899 -0.9241 -0.9241 -0.8283 -0.8283 -0.7602 -0.7602 -0.5463 -0.5463 -0.4410 -0.4410 -0.3091 -0.3091 -0.2234 -0.2234 -0.1232 -0.1232 -0.0655 -0.0655 0.0780 0.0780 0.1946 0.1946 0.2555 0.2555 0.3009 0.3009 0.3826 0.3826 0.4671 0.4671 0.6290 0.6290 0.7654 0.7654 1.0685 1.0685 1.1429 1.1429 1.2177 1.2177 1.2304 1.2304 1.3684 1.3684 1.4267 1.4267 1.4633 1.4633 9.7701 9.7701 9.8798 9.8798 10.1730 10.1730 10.2695 10.2695 10.2953 10.2953 10.3526 10.3526 10.4699 10.4699 10.6326 10.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9939 0.9939 0.0064 0.0064 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0609-0.1534 ( 8618 PWs) bands (ev): -35.5075 -35.5075 -35.4998 -35.4998 -20.0346 -20.0346 -19.9567 -19.9567 -19.5766 -19.5766 -19.4852 -19.4852 -19.3021 -19.3021 -19.2310 -19.2310 -19.1543 -19.1543 -19.1473 -19.1473 -16.6659 -16.6659 -16.6306 -16.6306 -16.3276 -16.3276 -16.2863 -16.2863 -16.2080 -16.2080 -16.1686 -16.1686 -15.5306 -15.5306 -14.5993 -14.5993 -13.8083 -13.8083 -13.7838 -13.7838 -3.4406 -3.4406 -3.3303 -3.3303 -2.3679 -2.3679 -2.3265 -2.3265 -2.1624 -2.1624 -2.0559 -2.0559 -1.9153 -1.9153 -1.7195 -1.7195 -1.5285 -1.5285 -1.4118 -1.4118 -1.2161 -1.2161 -1.0086 -1.0086 -0.8411 -0.8411 -0.8201 -0.8201 -0.7925 -0.7925 -0.6223 -0.6223 -0.3730 -0.3730 -0.3341 -0.3341 -0.2527 -0.2527 -0.1507 -0.1507 0.0026 0.0026 0.0406 0.0406 0.1727 0.1727 0.2466 0.2466 0.3041 0.3041 0.4078 0.4078 0.5540 0.5540 0.6052 0.6052 0.7941 0.7941 1.1258 1.1258 1.1503 1.1503 1.1926 1.1926 1.2887 1.2887 1.3238 1.3238 1.4110 1.4110 1.4689 1.4689 9.4512 9.4512 9.8360 9.8360 10.0085 10.0085 10.2171 10.2171 10.2927 10.2927 10.3265 10.3265 10.4965 10.4965 10.7661 10.7661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6929 0.6929 0.1460 0.1460 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2540 0.0766 ( 8627 PWs) bands (ev): -35.5090 -35.5090 -35.4982 -35.4982 -20.0017 -20.0017 -19.9444 -19.9444 -19.7192 -19.7192 -19.4510 -19.4510 -19.2934 -19.2934 -19.2654 -19.2654 -19.1136 -19.1136 -19.0851 -19.0851 -16.6528 -16.6528 -16.6464 -16.6464 -16.3201 -16.3201 -16.2983 -16.2983 -16.2276 -16.2276 -16.1637 -16.1637 -15.5238 -15.5238 -14.6005 -14.6005 -13.8072 -13.8072 -13.7835 -13.7835 -3.6968 -3.6968 -3.0707 -3.0707 -2.4358 -2.4358 -2.2231 -2.2231 -2.1015 -2.1015 -1.9682 -1.9682 -1.8772 -1.8772 -1.7749 -1.7749 -1.5834 -1.5834 -1.5024 -1.5024 -1.1052 -1.1052 -1.0773 -1.0773 -0.9788 -0.9788 -0.8472 -0.8472 -0.6672 -0.6672 -0.5428 -0.5428 -0.3963 -0.3963 -0.3518 -0.3518 -0.2407 -0.2407 -0.1758 -0.1758 -0.0876 -0.0876 0.0942 0.0942 0.1409 0.1409 0.2104 0.2104 0.3392 0.3392 0.3807 0.3807 0.5682 0.5682 0.6124 0.6124 0.8090 0.8090 1.0236 1.0236 1.1765 1.1765 1.2239 1.2239 1.2598 1.2598 1.3725 1.3725 1.3993 1.3993 1.4944 1.4944 9.6893 9.6893 9.8105 9.8105 10.1497 10.1498 10.2498 10.2499 10.3403 10.3403 10.3586 10.3586 10.5259 10.5260 10.6162 10.6164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9962 0.9962 0.9495 0.9495 0.0047 0.0047 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2540 0.2594 ( 8616 PWs) bands (ev): -35.5074 -35.5074 -35.4998 -35.4998 -20.0588 -20.0588 -19.9731 -19.9731 -19.6306 -19.6306 -19.4301 -19.4301 -19.3100 -19.3100 -19.2551 -19.2551 -19.1077 -19.1077 -19.0885 -19.0885 -16.6659 -16.6659 -16.6401 -16.6401 -16.3267 -16.3267 -16.2957 -16.2957 -16.2281 -16.2281 -16.1827 -16.1827 -15.5227 -15.5227 -14.6007 -14.6007 -13.7995 -13.7995 -13.7899 -13.7899 -3.6255 -3.6255 -3.0398 -3.0398 -2.4352 -2.4352 -2.2051 -2.2051 -2.0881 -2.0881 -1.9978 -1.9978 -1.8697 -1.8697 -1.7424 -1.7424 -1.6239 -1.6239 -1.4753 -1.4753 -1.1114 -1.1114 -1.0648 -1.0648 -1.0333 -1.0333 -0.8155 -0.8155 -0.7100 -0.7100 -0.5366 -0.5366 -0.4003 -0.4003 -0.3846 -0.3846 -0.2812 -0.2812 -0.1704 -0.1704 -0.1184 -0.1184 0.1065 0.1065 0.1922 0.1922 0.2500 0.2500 0.3392 0.3392 0.3470 0.3470 0.4890 0.4890 0.5918 0.5918 0.7809 0.7809 1.0728 1.0728 1.1589 1.1589 1.2082 1.2082 1.2479 1.2479 1.3500 1.3500 1.4366 1.4366 1.4942 1.4942 9.7730 9.7730 9.8983 9.8983 10.2290 10.2290 10.2690 10.2690 10.3411 10.3411 10.3806 10.3806 10.5497 10.5497 10.7131 10.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9783 0.9783 0.0243 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2540-0.2891 ( 8599 PWs) bands (ev): -35.5041 -35.5041 -35.5031 -35.5031 -20.0766 -20.0766 -20.0251 -20.0251 -19.5237 -19.5237 -19.4578 -19.4578 -19.3203 -19.3203 -19.2356 -19.2356 -19.1043 -19.1043 -19.0902 -19.0902 -16.6635 -16.6635 -16.6495 -16.6495 -16.3267 -16.3267 -16.3075 -16.3075 -16.2217 -16.2217 -16.1976 -16.1976 -15.5248 -15.5248 -14.6007 -14.6007 -13.7999 -13.7999 -13.7885 -13.7885 -3.4751 -3.4751 -3.1023 -3.1023 -2.3827 -2.3827 -2.2216 -2.2216 -2.0850 -2.0850 -2.0155 -2.0155 -1.8517 -1.8517 -1.7636 -1.7636 -1.5767 -1.5767 -1.3825 -1.3825 -1.1862 -1.1862 -1.0963 -1.0963 -1.0002 -1.0002 -0.9238 -0.9238 -0.7111 -0.7111 -0.5515 -0.5515 -0.5346 -0.5346 -0.3765 -0.3765 -0.2839 -0.2839 -0.2343 -0.2343 -0.0566 -0.0566 0.0828 0.0828 0.1896 0.1896 0.2254 0.2254 0.3115 0.3115 0.3569 0.3569 0.5266 0.5266 0.6166 0.6166 0.7672 0.7672 1.1265 1.1265 1.1963 1.1963 1.2402 1.2402 1.2539 1.2539 1.3049 1.3049 1.4226 1.4226 1.4869 1.4869 9.7679 9.7679 9.8793 9.8793 10.2068 10.2068 10.2659 10.2659 10.3012 10.3012 10.3628 10.3628 10.7135 10.7135 10.7982 10.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9876 0.9876 0.9667 0.9667 0.4073 0.4073 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2540-0.1063 ( 8629 PWs) bands (ev): -35.5074 -35.5074 -35.4998 -35.4998 -20.0240 -20.0240 -20.0107 -20.0107 -19.6206 -19.6206 -19.4536 -19.4536 -19.3020 -19.3020 -19.2455 -19.2455 -19.1121 -19.1121 -19.0854 -19.0854 -16.6696 -16.6696 -16.6368 -16.6368 -16.3286 -16.3286 -16.2933 -16.2933 -16.2306 -16.2306 -16.1777 -16.1777 -15.5257 -15.5257 -14.6005 -14.6005 -13.8072 -13.8072 -13.7826 -13.7826 -3.5692 -3.5692 -3.1089 -3.1089 -2.3870 -2.3870 -2.2057 -2.2057 -2.1123 -2.1123 -2.0275 -2.0275 -1.8681 -1.8681 -1.7644 -1.7644 -1.5294 -1.5294 -1.4675 -1.4675 -1.1245 -1.1245 -1.0725 -1.0725 -0.9735 -0.9735 -0.8990 -0.8990 -0.7229 -0.7229 -0.6206 -0.6206 -0.4410 -0.4410 -0.3788 -0.3788 -0.2575 -0.2575 -0.2285 -0.2285 -0.0400 -0.0400 0.0930 0.0930 0.1432 0.1432 0.1723 0.1723 0.3387 0.3387 0.3685 0.3685 0.5882 0.5882 0.6426 0.6426 0.7970 0.7970 1.0915 1.0915 1.1981 1.1981 1.2414 1.2414 1.2809 1.2809 1.3314 1.3314 1.3875 1.3875 1.4836 1.4836 9.6814 9.6814 9.8462 9.8462 10.1266 10.1266 10.2234 10.2234 10.3021 10.3021 10.3191 10.3191 10.5805 10.5805 10.7745 10.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9865 0.9865 0.7998 0.7998 0.0888 0.0888 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3253-0.0648 ( 8573 PWs) bands (ev): -35.5090 -35.5090 -35.4982 -35.4982 -19.9883 -19.9883 -19.9608 -19.9608 -19.7165 -19.7165 -19.4691 -19.4691 -19.3428 -19.3428 -19.2942 -19.2942 -19.0612 -19.0612 -19.0231 -19.0231 -16.6562 -16.6562 -16.6478 -16.6478 -16.3216 -16.3216 -16.3039 -16.3039 -16.2362 -16.2362 -16.1665 -16.1665 -15.5235 -15.5235 -14.5999 -14.5999 -13.8063 -13.8063 -13.7841 -13.7841 -3.6643 -3.6643 -3.0374 -3.0374 -2.3511 -2.3511 -2.2755 -2.2755 -2.1075 -2.1075 -2.0085 -2.0085 -1.8767 -1.8767 -1.7366 -1.7366 -1.5533 -1.5533 -1.4497 -1.4497 -1.2347 -1.2347 -1.1356 -1.1356 -1.0325 -1.0325 -0.7922 -0.7922 -0.6659 -0.6659 -0.4902 -0.4902 -0.4352 -0.4352 -0.3444 -0.3444 -0.2147 -0.2147 -0.1819 -0.1819 -0.1301 -0.1301 0.0493 0.0493 0.1420 0.1420 0.2418 0.2418 0.3307 0.3307 0.4055 0.4055 0.5802 0.5802 0.6501 0.6501 0.7669 0.7669 0.9815 0.9815 1.1469 1.1469 1.2120 1.2120 1.2825 1.2825 1.3503 1.3503 1.4372 1.4372 1.5024 1.5024 9.7854 9.7854 9.8754 9.8754 10.1301 10.1301 10.2878 10.2878 10.3575 10.3575 10.4134 10.4134 10.5118 10.5119 10.5417 10.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7811 0.7811 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3253 0.1180 ( 8589 PWs) bands (ev): -35.5074 -35.5074 -35.4998 -35.4998 -20.0266 -20.0266 -20.0112 -20.0112 -19.6094 -19.6094 -19.4766 -19.4766 -19.3544 -19.3544 -19.2769 -19.2769 -19.0571 -19.0571 -19.0241 -19.0241 -16.6673 -16.6673 -16.6437 -16.6437 -16.3306 -16.3306 -16.2994 -16.2994 -16.2367 -16.2367 -16.1820 -16.1820 -15.5256 -15.5256 -14.6003 -14.6003 -13.7980 -13.7980 -13.7910 -13.7910 -3.5159 -3.5159 -3.1012 -3.1012 -2.3144 -2.3144 -2.2497 -2.2497 -2.0952 -2.0952 -2.0565 -2.0565 -1.8796 -1.8796 -1.7833 -1.7833 -1.4771 -1.4771 -1.4144 -1.4144 -1.1751 -1.1751 -1.1301 -1.1301 -1.0993 -1.0993 -0.8732 -0.8732 -0.6763 -0.6763 -0.5244 -0.5244 -0.4238 -0.4238 -0.4161 -0.4161 -0.3123 -0.3123 -0.1980 -0.1980 -0.1110 -0.1110 0.0443 0.0443 0.1509 0.1509 0.2861 0.2861 0.3299 0.3299 0.3538 0.3538 0.5664 0.5664 0.6451 0.6451 0.7494 0.7494 1.0931 1.0931 1.1747 1.1747 1.2336 1.2336 1.2857 1.2857 1.2962 1.2962 1.4314 1.4314 1.5071 1.5071 9.7763 9.7763 9.9066 9.9067 10.1754 10.1754 10.2649 10.2649 10.3143 10.3145 10.3599 10.3602 10.5092 10.5097 10.7198 10.7222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9923 0.9923 0.7380 0.7380 0.5645 0.5645 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3253-0.4305 ( 8598 PWs) bands (ev): -35.5041 -35.5041 -35.5031 -35.5031 -20.0705 -20.0705 -20.0321 -20.0321 -19.5366 -19.5366 -19.4633 -19.4633 -19.3613 -19.3613 -19.2692 -19.2692 -19.0505 -19.0505 -19.0322 -19.0322 -16.6666 -16.6666 -16.6526 -16.6526 -16.3350 -16.3350 -16.3100 -16.3100 -16.2253 -16.2253 -16.2015 -16.2015 -15.5240 -15.5240 -14.6001 -14.6001 -13.8010 -13.8010 -13.7869 -13.7869 -3.4570 -3.4570 -3.0471 -3.0471 -2.2855 -2.2855 -2.1929 -2.1929 -2.1206 -2.1206 -2.0416 -2.0416 -1.8208 -1.8208 -1.8086 -1.8086 -1.5787 -1.5787 -1.3777 -1.3777 -1.1754 -1.1754 -1.1473 -1.1473 -1.0644 -1.0644 -0.9617 -0.9617 -0.7070 -0.7070 -0.5751 -0.5751 -0.4844 -0.4844 -0.3837 -0.3837 -0.3342 -0.3342 -0.2199 -0.2199 -0.1095 -0.1095 0.0966 0.0966 0.1301 0.1301 0.2266 0.2266 0.3074 0.3074 0.3567 0.3567 0.5400 0.5400 0.6504 0.6504 0.7699 0.7699 1.0986 1.0986 1.1872 1.1872 1.2456 1.2456 1.3052 1.3052 1.3319 1.3319 1.4132 1.4132 1.5082 1.5082 9.7930 9.7930 9.8710 9.8710 10.2008 10.2008 10.2740 10.2740 10.3413 10.3413 10.3772 10.3772 10.7862 10.7862 10.8235 10.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9816 0.9816 0.4017 0.4017 0.0860 0.0860 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3253-0.2476 ( 8601 PWs) bands (ev): -35.5074 -35.5074 -35.4998 -35.4998 -20.0452 -20.0452 -19.9872 -19.9872 -19.6411 -19.6411 -19.4449 -19.4449 -19.3450 -19.3450 -19.2864 -19.2864 -19.0571 -19.0571 -19.0288 -19.0288 -16.6732 -16.6732 -16.6391 -16.6391 -16.3355 -16.3355 -16.2958 -16.2958 -16.2361 -16.2361 -16.1841 -16.1841 -15.5218 -15.5218 -14.5997 -14.5997 -13.8074 -13.8074 -13.7820 -13.7820 -3.6155 -3.6155 -2.9701 -2.9701 -2.3443 -2.3443 -2.2202 -2.2202 -2.1052 -2.1052 -1.9588 -1.9588 -1.8795 -1.8795 -1.7643 -1.7643 -1.6462 -1.6462 -1.3951 -1.3951 -1.2490 -1.2490 -1.1559 -1.1559 -0.9873 -0.9873 -0.8719 -0.8719 -0.6714 -0.6714 -0.5952 -0.5952 -0.4485 -0.4485 -0.3503 -0.3503 -0.2374 -0.2374 -0.1864 -0.1864 -0.1099 -0.1099 0.0899 0.0899 0.1142 0.1142 0.1799 0.1799 0.3021 0.3021 0.4064 0.4064 0.5798 0.5798 0.6298 0.6298 0.7899 0.7899 0.9809 0.9809 1.1967 1.1967 1.2237 1.2237 1.2791 1.2791 1.3874 1.3874 1.4149 1.4149 1.5018 1.5018 9.8094 9.8094 9.8546 9.8546 10.1960 10.1960 10.2883 10.2883 10.3308 10.3308 10.4241 10.4241 10.6213 10.6215 10.8031 10.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9963 0.9963 0.8207 0.8207 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1322-0.0177 ( 8601 PWs) bands (ev): -35.5090 -35.5090 -35.4982 -35.4982 -19.9907 -19.9907 -19.9062 -19.9062 -19.6902 -19.6902 -19.5002 -19.5002 -19.3557 -19.3557 -19.2894 -19.2894 -19.1000 -19.1000 -19.0586 -19.0586 -16.6526 -16.6526 -16.6400 -16.6400 -16.3221 -16.3221 -16.2915 -16.2915 -16.2128 -16.2128 -16.1609 -16.1609 -15.5309 -15.5309 -14.5989 -14.5989 -13.8077 -13.8077 -13.7849 -13.7849 -3.5203 -3.5203 -3.2779 -3.2779 -2.3969 -2.3969 -2.2354 -2.2354 -2.2086 -2.2086 -2.0632 -2.0632 -1.9500 -1.9500 -1.7527 -1.7527 -1.4977 -1.4977 -1.4059 -1.4059 -1.1960 -1.1960 -1.0472 -1.0472 -0.9114 -0.9114 -0.8608 -0.8608 -0.7145 -0.7145 -0.5218 -0.5218 -0.3663 -0.3663 -0.3112 -0.3112 -0.2564 -0.2564 -0.1619 -0.1619 -0.0451 -0.0451 0.0054 0.0054 0.1385 0.1385 0.2677 0.2677 0.3811 0.3811 0.4443 0.4443 0.5748 0.5748 0.6212 0.6212 0.7576 0.7576 1.0689 1.0689 1.1625 1.1625 1.2109 1.2109 1.2807 1.2807 1.3270 1.3270 1.4283 1.4283 1.4770 1.4770 9.3839 9.3839 9.7863 9.7863 10.0264 10.0264 10.2588 10.2588 10.3421 10.3421 10.3718 10.3718 10.5271 10.5271 10.5713 10.5713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8023 0.8023 0.1187 0.1187 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1322 0.1652 ( 8599 PWs) bands (ev): -35.5074 -35.5074 -35.4998 -35.4998 -20.0403 -20.0403 -19.9524 -19.9524 -19.5738 -19.5738 -19.4979 -19.4979 -19.3620 -19.3620 -19.2835 -19.2835 -19.0989 -19.0989 -19.0616 -19.0616 -16.6651 -16.6651 -16.6362 -16.6362 -16.3304 -16.3304 -16.2919 -16.2919 -16.2184 -16.2184 -16.1690 -16.1690 -15.5297 -15.5297 -14.5991 -14.5991 -13.7998 -13.7998 -13.7914 -13.7914 -3.4147 -3.4147 -3.2926 -3.2926 -2.2999 -2.2999 -2.2666 -2.2666 -2.1930 -2.1930 -2.0404 -2.0404 -1.9300 -1.9300 -1.7941 -1.7941 -1.5496 -1.5496 -1.3422 -1.3422 -1.2310 -1.2310 -1.0635 -1.0635 -0.9604 -0.9604 -0.8807 -0.8807 -0.7347 -0.7347 -0.5711 -0.5711 -0.4153 -0.4153 -0.3431 -0.3431 -0.2733 -0.2733 -0.1262 -0.1262 -0.0483 -0.0483 0.0508 0.0508 0.1044 0.1044 0.2877 0.2877 0.3557 0.3557 0.4352 0.4352 0.5668 0.5668 0.6047 0.6047 0.7522 0.7522 1.1218 1.1218 1.1671 1.1671 1.2351 1.2351 1.2851 1.2851 1.3160 1.3160 1.4021 1.4021 1.4806 1.4806 9.6291 9.6291 9.7805 9.7805 9.9938 9.9938 10.2326 10.2326 10.3387 10.3387 10.3549 10.3549 10.4290 10.4290 10.7381 10.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9914 0.9914 0.7467 0.7467 0.2324 0.2324 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1322-0.3834 ( 8608 PWs) bands (ev): -35.5041 -35.5041 -35.5031 -35.5031 -20.0834 -20.0834 -19.9756 -19.9756 -19.5290 -19.5290 -19.4488 -19.4488 -19.3495 -19.3495 -19.2947 -19.2947 -19.0984 -19.0984 -19.0703 -19.0703 -16.6659 -16.6659 -16.6444 -16.6444 -16.3346 -16.3346 -16.3058 -16.3058 -16.2036 -16.2036 -16.1911 -16.1911 -15.5252 -15.5252 -14.5987 -14.5987 -13.8024 -13.8024 -13.7880 -13.7880 -3.4884 -3.4884 -3.1108 -3.1108 -2.2824 -2.2824 -2.1861 -2.1861 -2.1611 -2.1611 -2.0403 -2.0403 -1.8811 -1.8811 -1.8391 -1.8391 -1.6717 -1.6717 -1.3474 -1.3474 -1.2843 -1.2843 -1.0603 -1.0603 -0.9919 -0.9919 -0.8217 -0.8217 -0.7801 -0.7801 -0.5576 -0.5576 -0.4510 -0.4510 -0.3135 -0.3135 -0.2706 -0.2706 -0.1290 -0.1290 -0.0443 -0.0443 0.0831 0.0831 0.1401 0.1401 0.1960 0.1960 0.3419 0.3419 0.4247 0.4247 0.5369 0.5369 0.5551 0.5551 0.7718 0.7718 1.0554 1.0554 1.1424 1.1424 1.2324 1.2324 1.2679 1.2679 1.3721 1.3721 1.4262 1.4262 1.4896 1.4896 9.7991 9.7991 9.8751 9.8751 10.1736 10.1736 10.2891 10.2891 10.3125 10.3125 10.3785 10.3785 10.5277 10.5277 10.6737 10.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.9125 0.9125 0.0049 0.0049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1322-0.2005 ( 8605 PWs) bands (ev): -35.5074 -35.5074 -35.4998 -35.4998 -20.0445 -20.0445 -19.9423 -19.9423 -19.6105 -19.6105 -19.4714 -19.4714 -19.3429 -19.3429 -19.2930 -19.2930 -19.0996 -19.0996 -19.0660 -19.0660 -16.6696 -16.6696 -16.6322 -16.6322 -16.3334 -16.3334 -16.2889 -16.2889 -16.2142 -16.2142 -16.1760 -16.1760 -15.5264 -15.5264 -14.5985 -14.5985 -13.8088 -13.8088 -13.7831 -13.7831 -3.5615 -3.5615 -3.1255 -3.1255 -2.3999 -2.3999 -2.1898 -2.1898 -2.1712 -2.1712 -2.0648 -2.0648 -1.9088 -1.9088 -1.7096 -1.7096 -1.6324 -1.6324 -1.4388 -1.4388 -1.2355 -1.2355 -1.0411 -1.0411 -0.9609 -0.9609 -0.8075 -0.8075 -0.7516 -0.7516 -0.5299 -0.5299 -0.3641 -0.3641 -0.3096 -0.3096 -0.2279 -0.2279 -0.1326 -0.1326 -0.0643 -0.0643 0.0221 0.0221 0.1443 0.1443 0.2184 0.2184 0.3732 0.3732 0.4383 0.4383 0.5225 0.5225 0.5627 0.5627 0.7914 0.7914 1.0154 1.0154 1.1285 1.1285 1.2043 1.2043 1.2657 1.2657 1.3837 1.3837 1.4434 1.4434 1.4855 1.4855 9.6762 9.6762 9.8273 9.8273 10.0673 10.0673 10.2395 10.2395 10.2943 10.2943 10.3508 10.3508 10.4624 10.4625 10.7431 10.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9241 0.9241 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1218 0.0589 ( 8592 PWs) bands (ev): -35.5088 -35.5088 -35.4981 -35.4981 -19.9726 -19.9726 -19.8936 -19.8936 -19.7083 -19.7083 -19.4429 -19.4429 -19.2905 -19.2905 -19.2697 -19.2697 -19.1708 -19.1708 -19.1592 -19.1592 -16.6685 -16.6685 -16.6591 -16.6591 -16.3413 -16.3413 -16.2993 -16.2993 -16.2031 -16.2031 -16.1570 -16.1570 -15.5098 -15.5098 -14.6325 -14.6325 -13.7551 -13.7551 -13.7400 -13.7400 -3.6898 -3.6898 -3.1781 -3.1781 -2.5053 -2.5053 -2.2416 -2.2416 -2.0690 -2.0690 -1.9596 -1.9596 -1.8240 -1.8240 -1.6851 -1.6851 -1.5707 -1.5707 -1.4544 -1.4544 -1.1112 -1.1112 -1.0728 -1.0728 -0.9474 -0.9474 -0.8338 -0.8338 -0.6682 -0.6682 -0.5364 -0.5364 -0.4782 -0.4782 -0.3345 -0.3345 -0.2107 -0.2107 -0.1037 -0.1037 -0.0599 -0.0599 0.0525 0.0525 0.1398 0.1398 0.1575 0.1575 0.3102 0.3102 0.3988 0.3988 0.5878 0.5878 0.6353 0.6353 0.8849 0.8849 0.9572 0.9572 1.1010 1.1010 1.1638 1.1638 1.2765 1.2765 1.3503 1.3503 1.3901 1.3901 1.4710 1.4710 9.7802 9.7802 9.8733 9.8733 10.1616 10.1616 10.2658 10.2658 10.3422 10.3422 10.4118 10.4118 10.5299 10.5299 10.7129 10.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8471 0.8471 0.0239 0.0239 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1218 0.2417 ( 8601 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -20.0315 -20.0315 -19.9267 -19.9267 -19.6231 -19.6231 -19.4079 -19.4079 -19.2991 -19.2991 -19.2737 -19.2737 -19.1707 -19.1707 -19.1542 -19.1542 -16.6811 -16.6811 -16.6530 -16.6530 -16.3462 -16.3462 -16.3055 -16.3055 -16.2072 -16.2072 -16.1680 -16.1680 -15.5072 -15.5072 -14.6325 -14.6325 -13.7499 -13.7499 -13.7440 -13.7440 -3.6595 -3.6595 -3.0946 -3.0946 -2.4904 -2.4904 -2.1899 -2.1899 -2.0302 -2.0302 -1.9718 -1.9718 -1.8906 -1.8906 -1.6846 -1.6846 -1.6179 -1.6179 -1.4068 -1.4068 -1.1637 -1.1637 -1.1122 -1.1122 -0.8837 -0.8837 -0.8690 -0.8690 -0.7288 -0.7288 -0.5069 -0.5069 -0.4825 -0.4825 -0.3496 -0.3496 -0.2239 -0.2239 -0.1218 -0.1218 -0.0895 -0.0895 0.0554 0.0554 0.1318 0.1318 0.2023 0.2023 0.3328 0.3328 0.3842 0.3842 0.5650 0.5650 0.6040 0.6040 0.8456 0.8456 0.9825 0.9825 1.1114 1.1114 1.1746 1.1746 1.2482 1.2482 1.3366 1.3366 1.4015 1.4015 1.4717 1.4717 9.7851 9.7851 9.9707 9.9707 10.1570 10.1570 10.2529 10.2529 10.3882 10.3882 10.4880 10.4880 10.5155 10.5155 10.7968 10.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9778 0.9778 0.0624 0.0624 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1218-0.3068 ( 8605 PWs) bands (ev): -35.5039 -35.5039 -35.5029 -35.5029 -20.0498 -20.0498 -19.9832 -19.9832 -19.5115 -19.5115 -19.4490 -19.4490 -19.2922 -19.2922 -19.2588 -19.2588 -19.1731 -19.1731 -19.1487 -19.1487 -16.6799 -16.6799 -16.6603 -16.6603 -16.3447 -16.3447 -16.3232 -16.3232 -16.2032 -16.2032 -16.1782 -16.1782 -15.5087 -15.5087 -14.6322 -14.6322 -13.7557 -13.7557 -13.7376 -13.7376 -3.5300 -3.5300 -3.1293 -3.1293 -2.4308 -2.4308 -2.2529 -2.2529 -2.0492 -2.0492 -1.9983 -1.9983 -1.8537 -1.8537 -1.7119 -1.7119 -1.5047 -1.5047 -1.4026 -1.4026 -1.2358 -1.2358 -1.0301 -1.0301 -0.9468 -0.9468 -0.8662 -0.8662 -0.7573 -0.7573 -0.6194 -0.6194 -0.4560 -0.4560 -0.3144 -0.3144 -0.2776 -0.2776 -0.1527 -0.1527 -0.1060 -0.1060 0.0308 0.0308 0.1355 0.1355 0.2562 0.2562 0.2950 0.2950 0.3847 0.3847 0.5575 0.5575 0.6697 0.6697 0.8260 0.8260 0.9665 0.9665 1.0945 1.0945 1.2069 1.2069 1.2449 1.2449 1.3066 1.3066 1.3922 1.3922 1.4826 1.4826 9.8083 9.8083 9.9088 9.9088 10.1167 10.1167 10.2257 10.2257 10.4199 10.4199 10.5168 10.5168 10.6999 10.6999 10.7952 10.7952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9826 0.9826 0.3777 0.3777 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1218-0.1239 ( 8611 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -19.9979 -19.9979 -19.9655 -19.9655 -19.5996 -19.5996 -19.4558 -19.4558 -19.2865 -19.2865 -19.2532 -19.2532 -19.1717 -19.1717 -19.1570 -19.1570 -16.6832 -16.6832 -16.6506 -16.6506 -16.3469 -16.3469 -16.3027 -16.3027 -16.2076 -16.2076 -16.1658 -16.1658 -15.5112 -15.5112 -14.6322 -14.6322 -13.7586 -13.7586 -13.7357 -13.7357 -3.5563 -3.5563 -3.2194 -3.2194 -2.4545 -2.4545 -2.2839 -2.2839 -2.0599 -2.0599 -2.0016 -2.0016 -1.8390 -1.8390 -1.6787 -1.6787 -1.5155 -1.5155 -1.4182 -1.4182 -1.1453 -1.1453 -0.9847 -0.9847 -0.9448 -0.9448 -0.8491 -0.8491 -0.7609 -0.7609 -0.6611 -0.6611 -0.4461 -0.4461 -0.3435 -0.3435 -0.2266 -0.2266 -0.1154 -0.1154 -0.0656 -0.0656 0.0169 0.0169 0.1106 0.1106 0.2044 0.2044 0.3036 0.3036 0.4061 0.4061 0.6060 0.6060 0.6412 0.6412 0.8855 0.8855 0.9583 0.9583 1.0773 1.0773 1.1989 1.1989 1.2682 1.2682 1.3191 1.3191 1.3801 1.3801 1.4793 1.4793 9.8034 9.8034 9.8455 9.8455 10.1478 10.1478 10.2807 10.2807 10.3305 10.3305 10.4543 10.4543 10.5811 10.5814 10.7451 10.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9106 0.9106 0.1950 0.1950 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3149 0.1060 ( 8581 PWs) bands (ev): -35.5087 -35.5087 -35.4981 -35.4981 -19.9688 -19.9688 -19.9207 -19.9207 -19.7169 -19.7169 -19.4458 -19.4458 -19.3335 -19.3335 -19.2963 -19.2963 -19.1149 -19.1149 -19.0864 -19.0864 -16.6718 -16.6718 -16.6616 -16.6616 -16.3413 -16.3413 -16.3086 -16.3086 -16.2185 -16.2185 -16.1618 -16.1618 -15.5049 -15.5049 -14.6343 -14.6343 -13.7530 -13.7530 -13.7406 -13.7406 -3.7190 -3.7190 -3.0726 -3.0726 -2.4711 -2.4711 -2.2368 -2.2368 -2.0431 -2.0431 -1.9325 -1.9325 -1.8050 -1.8050 -1.6404 -1.6404 -1.5700 -1.5700 -1.4105 -1.4105 -1.2368 -1.2368 -1.1539 -1.1539 -0.9500 -0.9500 -0.8474 -0.8474 -0.6755 -0.6755 -0.5630 -0.5630 -0.4846 -0.4846 -0.3526 -0.3526 -0.2495 -0.2495 -0.1654 -0.1654 -0.0391 -0.0391 0.0903 0.0903 0.1346 0.1346 0.1779 0.1779 0.2936 0.2936 0.3965 0.3965 0.6103 0.6103 0.6417 0.6417 0.8108 0.8108 0.9366 0.9366 1.1397 1.1397 1.1495 1.1495 1.2951 1.2951 1.3295 1.3295 1.4169 1.4169 1.4876 1.4876 9.7800 9.7800 9.9652 9.9652 10.2637 10.2637 10.3120 10.3120 10.3933 10.3933 10.4534 10.4534 10.5528 10.5528 10.6417 10.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5839 0.5839 0.1011 0.1011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3149 0.2889 ( 8594 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -20.0168 -20.0168 -19.9647 -19.9647 -19.6166 -19.6166 -19.4468 -19.4468 -19.3422 -19.3422 -19.2813 -19.2813 -19.1107 -19.1107 -19.0840 -19.0840 -16.6814 -16.6814 -16.6578 -16.6578 -16.3478 -16.3478 -16.3099 -16.3099 -16.2191 -16.2191 -16.1762 -16.1762 -15.5062 -15.5062 -14.6343 -14.6343 -13.7497 -13.7497 -13.7428 -13.7428 -3.6004 -3.6004 -3.0984 -3.0984 -2.4427 -2.4427 -2.2457 -2.2457 -2.0611 -2.0611 -1.9557 -1.9557 -1.8404 -1.8404 -1.6436 -1.6436 -1.4942 -1.4942 -1.3490 -1.3490 -1.2658 -1.2658 -1.1301 -1.1301 -0.9737 -0.9737 -0.8160 -0.8160 -0.7360 -0.7360 -0.6290 -0.6290 -0.4415 -0.4415 -0.3763 -0.3763 -0.3299 -0.3299 -0.1565 -0.1565 -0.0948 -0.0948 0.0696 0.0696 0.1310 0.1310 0.2244 0.2244 0.2862 0.2862 0.4230 0.4230 0.5657 0.5657 0.6411 0.6411 0.8032 0.8032 0.9798 0.9798 1.1124 1.1124 1.1819 1.1819 1.2775 1.2775 1.2914 1.2914 1.4396 1.4396 1.4909 1.4909 9.7803 9.7803 9.9801 9.9801 10.2045 10.2045 10.2717 10.2717 10.4152 10.4152 10.4757 10.4757 10.5920 10.5921 10.7640 10.7641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8369 0.8369 0.6486 0.6486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3149-0.2596 ( 8586 PWs) bands (ev): -35.5039 -35.5039 -35.5029 -35.5029 -20.0291 -20.0291 -20.0222 -20.0222 -19.5221 -19.5221 -19.4666 -19.4666 -19.3410 -19.3410 -19.2693 -19.2693 -19.1053 -19.1053 -19.0866 -19.0866 -16.6820 -16.6820 -16.6641 -16.6641 -16.3490 -16.3490 -16.3257 -16.3257 -16.2171 -16.2171 -16.1849 -16.1849 -15.5060 -15.5060 -14.6340 -14.6340 -13.7558 -13.7558 -13.7360 -13.7360 -3.5111 -3.5111 -3.0716 -3.0716 -2.4098 -2.4098 -2.2225 -2.2225 -2.0373 -2.0373 -1.9521 -1.9521 -1.8287 -1.8287 -1.6391 -1.6391 -1.6112 -1.6112 -1.3399 -1.3399 -1.2259 -1.2259 -1.0783 -1.0783 -0.9908 -0.9908 -0.9410 -0.9410 -0.7748 -0.7748 -0.6273 -0.6273 -0.5726 -0.5726 -0.3961 -0.3961 -0.2458 -0.2458 -0.1705 -0.1705 -0.0930 -0.0930 0.0574 0.0574 0.1074 0.1074 0.1852 0.1852 0.2815 0.2815 0.3973 0.3973 0.6012 0.6012 0.6860 0.6860 0.8216 0.8216 0.9676 0.9676 1.1160 1.1160 1.2429 1.2429 1.2810 1.2810 1.2921 1.2921 1.4083 1.4083 1.4907 1.4907 9.8007 9.8007 9.9161 9.9161 10.1405 10.1405 10.2148 10.2148 10.4404 10.4404 10.4997 10.4997 10.6834 10.6835 10.7828 10.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.7984 0.7984 0.6366 0.6366 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3149-0.0768 ( 8613 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -20.0102 -20.0102 -19.9692 -19.9692 -19.6329 -19.6329 -19.4341 -19.4341 -19.3326 -19.3326 -19.2842 -19.2842 -19.1098 -19.1098 -19.0896 -19.0896 -16.6873 -16.6873 -16.6532 -16.6532 -16.3503 -16.3503 -16.3091 -16.3091 -16.2231 -16.2231 -16.1715 -16.1715 -15.5045 -15.5045 -14.6339 -14.6339 -13.7577 -13.7577 -13.7352 -13.7352 -3.6480 -3.6480 -3.0248 -3.0248 -2.4495 -2.4495 -2.1834 -2.1834 -2.0283 -2.0283 -1.9128 -1.9128 -1.8671 -1.8671 -1.6688 -1.6688 -1.6075 -1.6075 -1.3831 -1.3831 -1.2119 -1.2119 -1.1237 -1.1237 -0.9584 -0.9584 -0.9080 -0.9080 -0.7716 -0.7716 -0.6122 -0.6122 -0.5301 -0.5301 -0.3708 -0.3708 -0.2052 -0.2052 -0.1733 -0.1733 -0.0240 -0.0240 0.0735 0.0735 0.0961 0.0961 0.1434 0.1434 0.2923 0.2923 0.3698 0.3698 0.6330 0.6330 0.6915 0.6915 0.8395 0.8395 0.9230 0.9230 1.1401 1.1401 1.1977 1.1977 1.3083 1.3083 1.3527 1.3527 1.3706 1.3706 1.4815 1.4815 9.8082 9.8082 9.8900 9.8900 10.1719 10.1719 10.2657 10.2657 10.3689 10.3689 10.5448 10.5448 10.6651 10.6652 10.7221 10.7221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3484 0.3484 0.0200 0.0200 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2644-0.0354 ( 8584 PWs) bands (ev): -35.5088 -35.5088 -35.4980 -35.4980 -19.9496 -19.9496 -19.9112 -19.9112 -19.6981 -19.6981 -19.4982 -19.4982 -19.3984 -19.3984 -19.3366 -19.3366 -19.0653 -19.0653 -19.0187 -19.0187 -16.6701 -16.6701 -16.6642 -16.6642 -16.3430 -16.3430 -16.3111 -16.3111 -16.2185 -16.2185 -16.1638 -16.1638 -15.5074 -15.5074 -14.6342 -14.6342 -13.7535 -13.7535 -13.7405 -13.7405 -3.5810 -3.5810 -3.1712 -3.1712 -2.3764 -2.3764 -2.2550 -2.2550 -2.1455 -2.1455 -1.9648 -1.9648 -1.9054 -1.9054 -1.6374 -1.6374 -1.5503 -1.5503 -1.3609 -1.3609 -1.2006 -1.2006 -1.1136 -1.1136 -0.9311 -0.9311 -0.8555 -0.8555 -0.7487 -0.7487 -0.6163 -0.6163 -0.4662 -0.4662 -0.3636 -0.3636 -0.2408 -0.2408 -0.1040 -0.1040 -0.0709 -0.0709 0.0408 0.0408 0.1694 0.1694 0.2087 0.2087 0.2754 0.2754 0.4391 0.4391 0.5965 0.5965 0.6927 0.6927 0.8347 0.8347 0.9750 0.9750 1.0755 1.0755 1.1487 1.1487 1.2555 1.2555 1.3071 1.3071 1.4223 1.4223 1.4939 1.4939 9.7723 9.7723 10.0081 10.0081 10.2595 10.2595 10.3111 10.3111 10.3572 10.3572 10.4337 10.4337 10.4883 10.4883 10.6298 10.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9629 0.9629 0.3678 0.3678 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2644 0.1475 ( 8573 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -19.9964 -19.9964 -19.9613 -19.9613 -19.5826 -19.5826 -19.5096 -19.5096 -19.4030 -19.4030 -19.3207 -19.3207 -19.0611 -19.0611 -19.0205 -19.0205 -16.6824 -16.6824 -16.6594 -16.6594 -16.3537 -16.3537 -16.3120 -16.3120 -16.2207 -16.2207 -16.1725 -16.1725 -15.5076 -15.5076 -14.6342 -14.6342 -13.7516 -13.7516 -13.7413 -13.7413 -3.4509 -3.4509 -3.2011 -3.2011 -2.3323 -2.3323 -2.2339 -2.2339 -2.1463 -2.1463 -1.9465 -1.9465 -1.9008 -1.9008 -1.6698 -1.6698 -1.6114 -1.6114 -1.3298 -1.3298 -1.2008 -1.2008 -1.0052 -1.0052 -0.9783 -0.9783 -0.9485 -0.9485 -0.7693 -0.7693 -0.6284 -0.6284 -0.5032 -0.5032 -0.3821 -0.3821 -0.3210 -0.3210 -0.1212 -0.1212 -0.0467 -0.0467 0.0136 0.0136 0.1468 0.1468 0.2105 0.2105 0.2705 0.2705 0.4105 0.4105 0.6121 0.6121 0.6946 0.6946 0.8388 0.8388 1.0197 1.0197 1.0878 1.0878 1.2017 1.2017 1.2419 1.2419 1.2964 1.2964 1.4332 1.4332 1.4861 1.4861 9.7784 9.7784 9.9881 9.9881 10.2183 10.2183 10.2810 10.2810 10.3606 10.3606 10.4695 10.4695 10.5896 10.5896 10.6848 10.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9860 0.9860 0.5613 0.5613 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2644-0.4010 ( 8601 PWs) bands (ev): -35.5039 -35.5039 -35.5029 -35.5029 -20.0431 -20.0431 -19.9817 -19.9817 -19.5384 -19.5384 -19.4760 -19.4760 -19.3930 -19.3930 -19.3166 -19.3166 -19.0543 -19.0543 -19.0304 -19.0304 -16.6848 -16.6848 -16.6653 -16.6653 -16.3585 -16.3585 -16.3300 -16.3300 -16.2096 -16.2096 -16.1875 -16.1875 -15.5037 -15.5037 -14.6337 -14.6337 -13.7576 -13.7576 -13.7346 -13.7346 -3.4964 -3.4964 -3.0098 -3.0098 -2.2688 -2.2688 -2.1783 -2.1783 -2.1446 -2.1446 -1.9440 -1.9440 -1.8798 -1.8798 -1.7955 -1.7955 -1.5687 -1.5687 -1.3698 -1.3698 -1.2218 -1.2218 -1.0863 -1.0863 -0.9923 -0.9923 -0.9423 -0.9423 -0.8149 -0.8149 -0.6383 -0.6383 -0.5394 -0.5394 -0.4635 -0.4635 -0.2320 -0.2320 -0.1254 -0.1254 -0.0420 -0.0420 0.0368 0.0368 0.0938 0.0938 0.1694 0.1694 0.2616 0.2616 0.3850 0.3850 0.6153 0.6153 0.6876 0.6876 0.8701 0.8701 0.9972 0.9972 1.1251 1.1251 1.1781 1.1781 1.2853 1.2853 1.3393 1.3393 1.4213 1.4213 1.4789 1.4789 9.8167 9.8167 9.9151 9.9151 10.1419 10.1419 10.2216 10.2216 10.4300 10.4300 10.4713 10.4713 10.7148 10.7148 10.7986 10.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7427 0.7427 0.0517 0.0517 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2644-0.2182 ( 8600 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -20.0097 -20.0097 -19.9413 -19.9413 -19.6269 -19.6269 -19.4725 -19.4725 -19.3907 -19.3907 -19.3266 -19.3266 -19.0609 -19.0609 -19.0259 -19.0259 -16.6884 -16.6884 -16.6545 -16.6545 -16.3574 -16.3574 -16.3102 -16.3102 -16.2203 -16.2203 -16.1746 -16.1746 -15.5035 -15.5035 -14.6337 -14.6337 -13.7589 -13.7589 -13.7344 -13.7344 -3.5983 -3.5983 -3.0107 -3.0107 -2.3679 -2.3679 -2.2084 -2.2084 -2.0781 -2.0781 -1.9985 -1.9985 -1.8433 -1.8433 -1.7406 -1.7406 -1.5366 -1.5366 -1.3874 -1.3874 -1.2567 -1.2567 -1.1372 -1.1372 -0.9590 -0.9590 -0.8774 -0.8774 -0.7723 -0.7723 -0.6535 -0.6535 -0.5314 -0.5314 -0.3395 -0.3395 -0.2164 -0.2164 -0.1239 -0.1239 -0.0362 -0.0362 0.0576 0.0576 0.1161 0.1161 0.1814 0.1814 0.2469 0.2469 0.4121 0.4121 0.6087 0.6087 0.6701 0.6701 0.8680 0.8680 0.9524 0.9524 1.1150 1.1150 1.1508 1.1508 1.2815 1.2815 1.3479 1.3479 1.4130 1.4130 1.4818 1.4818 9.8102 9.8102 9.9292 9.9292 10.1852 10.1852 10.2655 10.2655 10.3896 10.3896 10.4865 10.4865 10.6408 10.6408 10.7244 10.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7930 0.7930 0.0282 0.0282 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0713 0.0118 ( 8591 PWs) bands (ev): -35.5088 -35.5088 -35.4980 -35.4980 -19.9573 -19.9573 -19.8776 -19.8776 -19.6884 -19.6884 -19.4931 -19.4931 -19.3897 -19.3897 -19.3306 -19.3306 -19.1041 -19.1041 -19.0597 -19.0597 -16.6712 -16.6712 -16.6570 -16.6570 -16.3432 -16.3432 -16.3018 -16.3018 -16.2031 -16.2031 -16.1587 -16.1587 -15.5124 -15.5124 -14.6325 -14.6325 -13.7554 -13.7554 -13.7399 -13.7399 -3.4882 -3.4882 -3.3388 -3.3388 -2.3923 -2.3923 -2.3331 -2.3331 -2.1477 -2.1477 -1.9733 -1.9733 -1.8954 -1.8954 -1.6675 -1.6675 -1.5717 -1.5717 -1.3653 -1.3653 -1.1903 -1.1903 -0.9942 -0.9942 -0.8848 -0.8848 -0.8298 -0.8298 -0.7166 -0.7166 -0.6171 -0.6171 -0.4848 -0.4848 -0.3022 -0.3022 -0.2786 -0.2786 -0.1174 -0.1174 -0.0221 -0.0221 0.0108 0.0108 0.1702 0.1702 0.2237 0.2237 0.3022 0.3022 0.4320 0.4320 0.5950 0.5950 0.6720 0.6720 0.8925 0.8925 1.0159 1.0159 1.0697 1.0697 1.1156 1.1156 1.2451 1.2451 1.3113 1.3113 1.4093 1.4093 1.4724 1.4724 9.7727 9.7727 9.8931 9.8931 10.1006 10.1006 10.2776 10.2776 10.3314 10.3314 10.4071 10.4071 10.5111 10.5111 10.6744 10.6744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9823 0.9823 0.2998 0.2998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0713 0.1946 ( 8600 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -20.0178 -20.0178 -19.9141 -19.9141 -19.6010 -19.6010 -19.4604 -19.4604 -19.3877 -19.3877 -19.3321 -19.3321 -19.1006 -19.1006 -19.0653 -19.0653 -16.6836 -16.6836 -16.6528 -16.6528 -16.3523 -16.3523 -16.3075 -16.3075 -16.2096 -16.2096 -16.1636 -16.1636 -15.5086 -15.5086 -14.6324 -14.6324 -13.7520 -13.7520 -13.7423 -13.7423 -3.5419 -3.5419 -3.1634 -3.1634 -2.3698 -2.3698 -2.2576 -2.2576 -2.1206 -2.1206 -1.9438 -1.9438 -1.8871 -1.8871 -1.7328 -1.7328 -1.6397 -1.6397 -1.3739 -1.3739 -1.2041 -1.2041 -1.0545 -1.0545 -0.9586 -0.9586 -0.8313 -0.8313 -0.7298 -0.7298 -0.5949 -0.5949 -0.4945 -0.4945 -0.3670 -0.3670 -0.2504 -0.2504 -0.1153 -0.1153 -0.0306 -0.0306 0.0156 0.0156 0.1577 0.1577 0.2415 0.2415 0.2613 0.2613 0.4020 0.4020 0.6253 0.6253 0.6468 0.6468 0.8733 0.8733 1.0432 1.0432 1.1059 1.1059 1.1244 1.1244 1.2408 1.2408 1.3407 1.3407 1.4007 1.4007 1.4619 1.4619 9.7838 9.7838 9.9779 9.9779 10.1696 10.1696 10.2289 10.2289 10.3587 10.3587 10.4185 10.4185 10.5077 10.5077 10.7423 10.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0469 0.0469 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0713-0.3539 ( 8608 PWs) bands (ev): -35.5039 -35.5039 -35.5029 -35.5029 -20.0501 -20.0501 -19.9549 -19.9549 -19.5278 -19.5278 -19.4567 -19.4567 -19.3714 -19.3714 -19.3270 -19.3270 -19.1016 -19.1016 -19.0685 -19.0685 -16.6845 -16.6845 -16.6593 -16.6593 -16.3552 -16.3552 -16.3260 -16.3260 -16.1971 -16.1971 -16.1800 -16.1800 -15.5064 -15.5064 -14.6319 -14.6319 -13.7576 -13.7576 -13.7360 -13.7360 -3.5207 -3.5207 -3.0634 -3.0634 -2.3150 -2.3150 -2.2352 -2.2352 -2.1026 -2.1026 -2.0199 -2.0199 -1.8516 -1.8516 -1.7698 -1.7698 -1.6237 -1.6237 -1.3901 -1.3901 -1.2776 -1.2776 -1.0189 -1.0189 -0.9282 -0.9282 -0.8554 -0.8554 -0.7897 -0.7897 -0.6123 -0.6123 -0.4726 -0.4726 -0.3847 -0.3847 -0.2466 -0.2466 -0.1495 -0.1495 -0.0544 -0.0544 0.0389 0.0389 0.1722 0.1722 0.2104 0.2104 0.2471 0.2471 0.4113 0.4113 0.5766 0.5766 0.6397 0.6397 0.8859 0.8859 1.0145 1.0145 1.0883 1.0883 1.1451 1.1451 1.2481 1.2481 1.3394 1.3394 1.4162 1.4162 1.4667 1.4667 9.8275 9.8275 9.9068 9.9068 10.1215 10.1215 10.2265 10.2265 10.4214 10.4214 10.4779 10.4779 10.7136 10.7137 10.7974 10.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9781 0.9781 0.0515 0.0515 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0713-0.1711 ( 8592 PWs) bands (ev): -35.5072 -35.5072 -35.4996 -35.4996 -19.9999 -19.9999 -19.9343 -19.9343 -19.5839 -19.5839 -19.4961 -19.4961 -19.3836 -19.3836 -19.3148 -19.3148 -19.1041 -19.1041 -19.0627 -19.0627 -16.6855 -16.6855 -16.6505 -16.6505 -16.3541 -16.3541 -16.3035 -16.3035 -16.2058 -16.2058 -16.1682 -16.1682 -15.5102 -15.5102 -14.6320 -14.6320 -13.7598 -13.7598 -13.7349 -13.7349 -3.4911 -3.4911 -3.2202 -3.2202 -2.3899 -2.3899 -2.3068 -2.3068 -2.1138 -2.1138 -2.0054 -2.0054 -1.8752 -1.8752 -1.6713 -1.6713 -1.5252 -1.5252 -1.4455 -1.4455 -1.2613 -1.2613 -0.9358 -0.9358 -0.8743 -0.8743 -0.8515 -0.8515 -0.7693 -0.7693 -0.6510 -0.6510 -0.3837 -0.3837 -0.3477 -0.3477 -0.3365 -0.3365 -0.1339 -0.1339 -0.0408 -0.0408 0.0595 0.0595 0.1573 0.1573 0.1868 0.1868 0.3022 0.3022 0.4440 0.4440 0.5701 0.5701 0.6227 0.6227 0.9142 0.9142 0.9864 0.9864 1.0852 1.0852 1.0951 1.0951 1.2671 1.2671 1.3086 1.3086 1.4221 1.4221 1.4738 1.4738 9.8137 9.8137 9.8868 9.8868 10.1651 10.1651 10.2460 10.2460 10.3495 10.3495 10.4278 10.4278 10.5664 10.5665 10.7288 10.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9166 0.9166 0.3427 0.3427 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1827-0.0884 ( 8584 PWs) bands (ev): -35.5086 -35.5086 -35.4980 -35.4980 -19.9593 -19.9593 -19.8916 -19.8916 -19.7143 -19.7143 -19.4260 -19.4260 -19.2938 -19.2938 -19.2728 -19.2728 -19.1783 -19.1783 -19.1711 -19.1711 -16.6790 -16.6790 -16.6693 -16.6693 -16.3502 -16.3502 -16.3054 -16.3054 -16.2026 -16.2026 -16.1565 -16.1565 -15.4985 -15.4985 -14.6498 -14.6498 -13.7252 -13.7252 -13.7217 -13.7217 -3.7427 -3.7427 -3.1322 -3.1322 -2.5381 -2.5381 -2.2202 -2.2202 -2.0221 -2.0221 -1.8939 -1.8939 -1.7876 -1.7876 -1.6180 -1.6180 -1.5472 -1.5472 -1.4969 -1.4969 -1.0905 -1.0905 -1.0600 -1.0600 -1.0272 -1.0272 -0.8441 -0.8441 -0.6356 -0.6356 -0.5122 -0.5122 -0.4592 -0.4592 -0.3864 -0.3864 -0.2948 -0.2948 -0.2098 -0.2098 -0.0984 -0.0984 0.1146 0.1146 0.1360 0.1360 0.1392 0.1392 0.3736 0.3736 0.3800 0.3800 0.5950 0.5950 0.6600 0.6600 0.8087 0.8087 0.9364 0.9364 1.0949 1.0949 1.1349 1.1349 1.3080 1.3080 1.3534 1.3534 1.3946 1.3946 1.4652 1.4652 9.7772 9.7772 10.0229 10.0229 10.1855 10.1855 10.3351 10.3351 10.3518 10.3518 10.4920 10.4921 10.5729 10.5732 10.6823 10.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3528 0.3528 0.0190 0.0190 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1827 0.0945 ( 8578 PWs) bands (ev): -35.5071 -35.5071 -35.4995 -35.4995 -20.0032 -20.0032 -19.9426 -19.9426 -19.6197 -19.6197 -19.4219 -19.4219 -19.2897 -19.2897 -19.2676 -19.2676 -19.1766 -19.1766 -19.1651 -19.1651 -16.6912 -16.6912 -16.6626 -16.6626 -16.3551 -16.3551 -16.3116 -16.3116 -16.2073 -16.2073 -16.1649 -16.1649 -15.4990 -15.4990 -14.6495 -14.6495 -13.7302 -13.7302 -13.7158 -13.7158 -3.6516 -3.6516 -3.1175 -3.1175 -2.5064 -2.5064 -2.2255 -2.2255 -2.0371 -2.0371 -1.9109 -1.9109 -1.8198 -1.8198 -1.6523 -1.6523 -1.4929 -1.4929 -1.4404 -1.4404 -1.1356 -1.1356 -1.0613 -1.0613 -0.9668 -0.9668 -0.8583 -0.8583 -0.7444 -0.7444 -0.5200 -0.5200 -0.4905 -0.4905 -0.3761 -0.3761 -0.2816 -0.2816 -0.2436 -0.2436 -0.1087 -0.1087 0.0549 0.0549 0.1094 0.1094 0.1779 0.1779 0.3538 0.3538 0.4237 0.4237 0.6254 0.6254 0.6544 0.6544 0.8160 0.8160 0.9175 0.9175 1.0761 1.0761 1.1867 1.1867 1.2842 1.2842 1.3189 1.3189 1.3895 1.3895 1.4748 1.4748 9.8067 9.8067 9.9503 9.9503 10.1465 10.1465 10.2456 10.2456 10.4188 10.4188 10.5661 10.5661 10.6132 10.6133 10.7433 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7579 0.7579 0.1963 0.1963 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1827-0.4540 ( 8582 PWs) bands (ev): -35.5038 -35.5038 -35.5028 -35.5028 -20.0203 -20.0203 -19.9989 -19.9989 -19.5041 -19.5041 -19.4652 -19.4652 -19.2819 -19.2819 -19.2635 -19.2635 -19.1768 -19.1768 -19.1550 -19.1550 -16.6881 -16.6881 -16.6710 -16.6710 -16.3511 -16.3511 -16.3337 -16.3337 -16.2056 -16.2056 -16.1728 -16.1728 -15.4998 -15.4998 -14.6493 -14.6493 -13.7326 -13.7326 -13.7126 -13.7126 -3.5403 -3.5403 -3.1246 -3.1246 -2.4651 -2.4651 -2.2553 -2.2553 -2.0260 -2.0260 -1.9143 -1.9143 -1.8430 -1.8430 -1.6712 -1.6712 -1.4526 -1.4526 -1.4147 -1.4147 -1.1687 -1.1687 -1.0693 -1.0693 -0.9429 -0.9429 -0.9006 -0.9006 -0.7595 -0.7595 -0.5881 -0.5881 -0.4805 -0.4805 -0.3429 -0.3429 -0.2949 -0.2949 -0.2789 -0.2789 -0.1512 -0.1512 0.0165 0.0165 0.1015 0.1015 0.2200 0.2200 0.3406 0.3406 0.4307 0.4307 0.6490 0.6490 0.6743 0.6743 0.8262 0.8262 0.8890 0.8890 1.0578 1.0578 1.2469 1.2469 1.2667 1.2667 1.2677 1.2677 1.3781 1.3781 1.4870 1.4870 9.8459 9.8459 9.8964 9.8964 10.0990 10.0990 10.1864 10.1864 10.5169 10.5169 10.5674 10.5674 10.6535 10.6535 10.6929 10.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9799 0.9799 0.9191 0.9191 0.9135 0.9135 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0104-0.0412 ( 8585 PWs) bands (ev): -35.5087 -35.5087 -35.4980 -35.4980 -19.9439 -19.9439 -19.8878 -19.8878 -19.7030 -19.7030 -19.4625 -19.4625 -19.3769 -19.3769 -19.3400 -19.3400 -19.1101 -19.1101 -19.0725 -19.0725 -16.6825 -16.6825 -16.6674 -16.6674 -16.3519 -16.3519 -16.3094 -16.3094 -16.2056 -16.2056 -16.1592 -16.1592 -15.4989 -15.4989 -14.6508 -14.6508 -13.7266 -13.7266 -13.7201 -13.7201 -3.6430 -3.6430 -3.1815 -3.1815 -2.4599 -2.4599 -2.2945 -2.2945 -2.0883 -2.0883 -1.8835 -1.8835 -1.8147 -1.8147 -1.6576 -1.6576 -1.5224 -1.5224 -1.4138 -1.4138 -1.1516 -1.1516 -1.0829 -1.0829 -0.9468 -0.9468 -0.7830 -0.7830 -0.6958 -0.6958 -0.5409 -0.5409 -0.5115 -0.5115 -0.3942 -0.3942 -0.2866 -0.2866 -0.2772 -0.2772 -0.0656 -0.0656 0.0753 0.0753 0.1520 0.1520 0.2050 0.2050 0.3170 0.3170 0.4247 0.4247 0.6458 0.6458 0.6633 0.6633 0.8971 0.8971 0.9250 0.9250 1.0561 1.0561 1.1148 1.1148 1.2666 1.2666 1.3362 1.3362 1.3941 1.3941 1.4777 1.4777 9.7727 9.7727 10.0378 10.0378 10.2351 10.2351 10.3468 10.3468 10.3606 10.3606 10.4646 10.4646 10.5327 10.5327 10.6524 10.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9198 0.9198 0.0641 0.0641 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0104 0.1416 ( 8581 PWs) bands (ev): -35.5071 -35.5071 -35.4995 -35.4995 -19.9719 -19.9719 -19.9594 -19.9594 -19.5924 -19.5924 -19.4795 -19.4795 -19.3754 -19.3754 -19.3179 -19.3179 -19.1087 -19.1087 -19.0704 -19.0704 -16.6923 -16.6923 -16.6638 -16.6638 -16.3608 -16.3608 -16.3127 -16.3127 -16.2081 -16.2081 -16.1679 -16.1679 -15.4998 -15.4998 -14.6505 -14.6505 -13.7320 -13.7320 -13.7138 -13.7138 -3.5155 -3.5155 -3.2097 -3.2097 -2.4126 -2.4126 -2.3221 -2.3221 -2.0731 -2.0731 -1.9228 -1.9228 -1.8429 -1.8429 -1.6307 -1.6307 -1.5058 -1.5058 -1.4061 -1.4061 -1.1899 -1.1899 -0.9724 -0.9724 -0.9519 -0.9519 -0.8764 -0.8764 -0.7193 -0.7193 -0.5214 -0.5214 -0.4883 -0.4883 -0.4099 -0.4099 -0.3625 -0.3625 -0.3006 -0.3006 -0.0697 -0.0697 0.0298 0.0298 0.1128 0.1128 0.2336 0.2336 0.2923 0.2923 0.4761 0.4761 0.6313 0.6313 0.6591 0.6591 0.8940 0.8940 0.9255 0.9255 1.0353 1.0353 1.1787 1.1787 1.2453 1.2453 1.2968 1.2968 1.4175 1.4175 1.4764 1.4764 9.7962 9.7962 9.9809 9.9809 10.1733 10.1733 10.2478 10.2478 10.3942 10.3942 10.5927 10.5927 10.6037 10.6037 10.6964 10.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9821 0.9821 0.5549 0.5549 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0104-0.4069 ( 8578 PWs) bands (ev): -35.5038 -35.5038 -35.5028 -35.5028 -20.0252 -20.0252 -19.9763 -19.9763 -19.5248 -19.5248 -19.4624 -19.4624 -19.3752 -19.3752 -19.3103 -19.3103 -19.1048 -19.1048 -19.0750 -19.0750 -16.6929 -16.6929 -16.6700 -16.6700 -16.3613 -16.3613 -16.3358 -16.3358 -16.2035 -16.2035 -16.1761 -16.1761 -15.4964 -15.4964 -14.6502 -14.6502 -13.7341 -13.7341 -13.7110 -13.7110 -3.5311 -3.5311 -3.0502 -3.0502 -2.3852 -2.3852 -2.2439 -2.2439 -2.0715 -2.0715 -1.9102 -1.9102 -1.8320 -1.8320 -1.7285 -1.7285 -1.5159 -1.5159 -1.4338 -1.4338 -1.1877 -1.1877 -1.0455 -1.0455 -0.9680 -0.9680 -0.9253 -0.9253 -0.7294 -0.7294 -0.6065 -0.6065 -0.5309 -0.5309 -0.4130 -0.4130 -0.3388 -0.3388 -0.2307 -0.2307 -0.0464 -0.0464 0.0202 0.0202 0.0903 0.0903 0.1934 0.1934 0.2738 0.2738 0.4538 0.4538 0.6378 0.6378 0.7006 0.7006 0.8897 0.8897 0.9147 0.9147 1.0714 1.0714 1.2043 1.2043 1.2415 1.2415 1.3265 1.3265 1.4013 1.4013 1.4629 1.4629 9.8408 9.8408 9.9112 9.9112 10.1170 10.1170 10.1807 10.1807 10.4949 10.4949 10.5932 10.5932 10.6065 10.6065 10.7107 10.7107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9864 0.9864 0.1228 0.1228 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0104-0.2241 ( 8586 PWs) bands (ev): -35.5071 -35.5071 -35.4995 -35.4995 -20.0038 -20.0038 -19.9217 -19.9217 -19.6254 -19.6254 -19.4318 -19.4318 -19.3772 -19.3772 -19.3318 -19.3318 -19.1049 -19.1049 -19.0784 -19.0784 -16.6954 -16.6954 -16.6618 -16.6618 -16.3613 -16.3613 -16.3154 -16.3154 -16.2116 -16.2116 -16.1646 -16.1646 -15.4954 -15.4954 -14.6505 -14.6505 -13.7308 -13.7308 -13.7151 -13.7151 -3.6400 -3.6400 -3.0461 -3.0461 -2.4464 -2.4464 -2.2158 -2.2158 -2.0020 -2.0020 -1.9332 -1.9332 -1.8396 -1.8396 -1.7273 -1.7273 -1.5463 -1.5463 -1.4180 -1.4180 -1.1603 -1.1603 -1.1023 -1.1023 -1.0135 -1.0135 -0.8398 -0.8398 -0.6862 -0.6862 -0.5987 -0.5987 -0.5485 -0.5485 -0.4298 -0.4298 -0.2613 -0.2613 -0.2166 -0.2166 -0.0490 -0.0490 0.0763 0.0763 0.1210 0.1210 0.1680 0.1680 0.2936 0.2936 0.4137 0.4137 0.6600 0.6600 0.6884 0.6884 0.8864 0.8864 0.9164 0.9164 1.0983 1.0983 1.1367 1.1367 1.2793 1.2793 1.3547 1.3547 1.3852 1.3852 1.4542 1.4542 9.8052 9.8052 9.9626 9.9626 10.1691 10.1691 10.2382 10.2382 10.4633 10.4633 10.5179 10.5179 10.5699 10.5699 10.7362 10.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8176 0.8176 0.0173 0.0173 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5688-0.1826 ( 8562 PWs) bands (ev): -35.5087 -35.5087 -35.4979 -35.4979 -19.9279 -19.9279 -19.8818 -19.8818 -19.6882 -19.6882 -19.5133 -19.5133 -19.4289 -19.4289 -19.3625 -19.3625 -19.0673 -19.0673 -19.0160 -19.0160 -16.6785 -16.6785 -16.6732 -16.6732 -16.3525 -16.3525 -16.3139 -16.3139 -16.2087 -16.2087 -16.1620 -16.1620 -15.4992 -15.4992 -14.6518 -14.6518 -13.7275 -13.7275 -13.7190 -13.7190 -3.4773 -3.4773 -3.3024 -3.3024 -2.3553 -2.3553 -2.2666 -2.2666 -2.2283 -2.2283 -1.9282 -1.9282 -1.8332 -1.8332 -1.7112 -1.7112 -1.4975 -1.4975 -1.3782 -1.3782 -1.1335 -1.1335 -0.9844 -0.9844 -0.9216 -0.9216 -0.9142 -0.9142 -0.6710 -0.6710 -0.5759 -0.5759 -0.4834 -0.4834 -0.4487 -0.4487 -0.3542 -0.3542 -0.1961 -0.1961 -0.0479 -0.0479 -0.0113 -0.0113 0.1879 0.1879 0.2629 0.2629 0.2749 0.2749 0.4508 0.4508 0.6471 0.6471 0.6864 0.6864 0.9152 0.9152 0.9987 0.9987 1.0454 1.0454 1.0708 1.0708 1.2386 1.2386 1.2880 1.2880 1.3928 1.3928 1.4935 1.4935 9.7675 9.7675 10.0531 10.0531 10.2974 10.2974 10.3213 10.3213 10.3851 10.3851 10.4329 10.4329 10.5553 10.5553 10.5785 10.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.7029 0.7029 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5688 0.0002 ( 8578 PWs) bands (ev): -35.5071 -35.5071 -35.4995 -35.4995 -19.9848 -19.9848 -19.9241 -19.9241 -19.5969 -19.5969 -19.5044 -19.5044 -19.4236 -19.4236 -19.3461 -19.3461 -19.0629 -19.0629 -19.0214 -19.0214 -16.6941 -16.6941 -16.6657 -16.6657 -16.3660 -16.3660 -16.3169 -16.3169 -16.2126 -16.2126 -16.1677 -16.1677 -15.4962 -15.4962 -14.6515 -14.6515 -13.7325 -13.7325 -13.7133 -13.7133 -3.5100 -3.5100 -3.1349 -3.1349 -2.3423 -2.3423 -2.2129 -2.2129 -2.2038 -2.2038 -1.8770 -1.8770 -1.8502 -1.8502 -1.7481 -1.7481 -1.5399 -1.5399 -1.4117 -1.4117 -1.1661 -1.1661 -1.0632 -1.0632 -0.9625 -0.9625 -0.8234 -0.8234 -0.6991 -0.6991 -0.6427 -0.6427 -0.5578 -0.5578 -0.4624 -0.4624 -0.2830 -0.2830 -0.2395 -0.2395 -0.0072 -0.0072 0.0081 0.0081 0.1300 0.1300 0.2109 0.2109 0.2539 0.2539 0.4523 0.4523 0.6676 0.6676 0.6767 0.6767 0.9312 0.9312 1.0138 1.0138 1.0590 1.0590 1.0818 1.0818 1.2398 1.2398 1.3228 1.3228 1.4085 1.4085 1.4716 1.4716 9.7941 9.7941 9.9900 9.9900 10.2123 10.2123 10.2280 10.2280 10.4083 10.4083 10.5449 10.5450 10.5941 10.5941 10.6918 10.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 0.1552 0.1552 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5688-0.5483 ( 8582 PWs) bands (ev): -35.5038 -35.5038 -35.5028 -35.5028 -20.0264 -20.0264 -19.9551 -19.9551 -19.5382 -19.5382 -19.4902 -19.4902 -19.4073 -19.4073 -19.3392 -19.3392 -19.0562 -19.0562 -19.0297 -19.0297 -16.6941 -16.6941 -16.6730 -16.6730 -16.3681 -16.3681 -16.3407 -16.3407 -16.2003 -16.2003 -16.1807 -16.1807 -15.4931 -15.4931 -14.6511 -14.6511 -13.7354 -13.7354 -13.7096 -13.7096 -3.5127 -3.5127 -2.9867 -2.9867 -2.2255 -2.2255 -2.1954 -2.1954 -2.1903 -2.1903 -1.9747 -1.9747 -1.8239 -1.8239 -1.7755 -1.7755 -1.5781 -1.5781 -1.4177 -1.4177 -1.1783 -1.1783 -1.0611 -1.0611 -1.0058 -1.0058 -0.8999 -0.8999 -0.7174 -0.7174 -0.6567 -0.6567 -0.6049 -0.6049 -0.4319 -0.4319 -0.3550 -0.3550 -0.1921 -0.1921 0.0110 0.0110 0.0344 0.0344 0.0811 0.0811 0.1560 0.1560 0.2378 0.2378 0.4420 0.4420 0.6687 0.6687 0.6886 0.6886 0.9511 0.9511 1.0429 1.0429 1.0724 1.0724 1.0777 1.0777 1.2439 1.2439 1.3548 1.3548 1.4245 1.4245 1.4456 1.4456 9.8364 9.8364 9.9222 9.9222 10.1426 10.1426 10.1712 10.1712 10.4762 10.4763 10.5652 10.5652 10.6494 10.6495 10.6831 10.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0173 0.0173 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.2998 ev ! total energy = -680.30733019 Ry Harris-Foulkes estimate = -680.30733019 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -318.26557841 Ry hartree contribution = 212.37377110 Ry xc contribution = -135.54901668 Ry ewald contribution = -438.86514328 Ry smearing contrib. (-TS) = -0.00136291 Ry convergence has been achieved in 23 iterations Writing output data file CaAlxOF2x2.save init_run : 8.50s CPU 8.74s WALL ( 1 calls) electrons : 569.35s CPU 578.16s WALL ( 1 calls) Called by init_run: wfcinit : 7.51s CPU 7.63s WALL ( 1 calls) potinit : 0.14s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 492.22s CPU 497.29s WALL ( 23 calls) sum_band : 72.98s CPU 75.08s WALL ( 23 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 24 calls) v_h : 0.02s CPU 0.01s WALL ( 24 calls) v_xc : 0.17s CPU 0.18s WALL ( 24 calls) newd : 3.76s CPU 5.45s WALL ( 24 calls) mix_rho : 0.19s CPU 0.18s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.90s CPU 1.88s WALL ( 2444 calls) cegterg : 463.30s CPU 467.62s WALL ( 1196 calls) Called by sum_band: sum_band:bec : 7.61s CPU 7.59s WALL ( 1196 calls) addusdens : 2.68s CPU 4.12s WALL ( 23 calls) Called by *egterg: h_psi : 266.41s CPU 269.57s WALL ( 4880 calls) s_psi : 32.12s CPU 32.17s WALL ( 4880 calls) g_psi : 0.61s CPU 0.62s WALL ( 3632 calls) cdiaghg : 108.72s CPU 110.13s WALL ( 4828 calls) cegterg:over : 20.01s CPU 19.93s WALL ( 3632 calls) cegterg:upda : 16.02s CPU 16.03s WALL ( 3632 calls) cegterg:last : 7.03s CPU 7.04s WALL ( 1196 calls) cdiaghg:chol : 6.70s CPU 6.74s WALL ( 4828 calls) cdiaghg:inve : 4.91s CPU 5.04s WALL ( 4828 calls) cdiaghg:para : 9.02s CPU 9.38s WALL ( 9656 calls) Called by h_psi: h_psi:vloc : 210.09s CPU 212.80s WALL ( 4880 calls) h_psi:vnl : 55.17s CPU 55.49s WALL ( 4880 calls) add_vuspsi : 27.87s CPU 27.97s WALL ( 4880 calls) General routines calbec : 38.79s CPU 39.16s WALL ( 6076 calls) fft : 0.51s CPU 0.49s WALL ( 728 calls) ffts : 0.03s CPU 0.05s WALL ( 188 calls) fftw : 236.69s CPU 239.94s WALL ( 1719864 calls) interpolate : 0.17s CPU 0.16s WALL ( 188 calls) Parallel routines fft_scatter : 81.30s CPU 82.69s WALL ( 1720780 calls) PWSCF : 9m49.08s CPU 10m 2.62s WALL This run was terminated on: 19:25:16 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=