Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:53:58 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 17 4 4435 1587 224 Max 34 18 5 4464 1632 249 Sum 2431 1237 349 320351 115735 17247 bravais-lattice index = 14 lattice parameter (alat) = 9.3995 a.u. unit-cell volume = 2355.3735 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 162.00 number of Kohn-Sham states= 194 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 9.399497 celldm(2)= 1.000000 celldm(3)= 3.275030 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.275030 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.305341 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 1.00) 4 Sym. Ops. (no inversion) found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1017802), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1443376 0.1017802), wk = 0.0208333 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2886751 0.1017802), wk = 0.0208333 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.4330127 0.1017802), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5773503 0.1017802), wk = 0.0104167 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.2165064 0.1017802), wk = 0.0416667 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0208333 k( 14) = ( 0.1250000 0.3608439 0.1017802), wk = 0.0416667 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0208333 k( 16) = ( 0.1250000 0.5051815 0.1017802), wk = 0.0416667 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.4330127 0.1017802), wk = 0.0416667 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0104167 k( 20) = ( 0.2500000 0.5773503 0.1017802), wk = 0.0208333 k( 21) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0208333 k( 22) = ( -0.1250000 0.0721688 0.1017802), wk = 0.0416667 k( 23) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0208333 k( 24) = ( -0.2500000 0.1443376 0.1017802), wk = 0.0416667 k( 25) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0208333 k( 26) = ( -0.3750000 0.2165064 0.1017802), wk = 0.0416667 k( 27) = ( 0.5000000 -0.2886751 -0.0000000), wk = 0.0104167 k( 28) = ( 0.5000000 -0.2886751 0.1017802), wk = 0.0208333 k( 29) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 -0.0000000 0.1017802), wk = 0.0208333 k( 31) = ( -0.2500000 0.2886751 -0.0000000), wk = 0.0208333 k( 32) = ( 0.3750000 0.0721688 -0.0000000), wk = 0.0208333 k( 33) = ( -0.2500000 0.2886751 0.1017802), wk = 0.0416667 k( 34) = ( 0.3750000 0.0721688 0.1017802), wk = 0.0416667 k( 35) = ( -0.3750000 0.3608439 -0.0000000), wk = 0.0208333 k( 36) = ( 0.5000000 0.1443376 -0.0000000), wk = 0.0208333 k( 37) = ( -0.3750000 0.3608439 0.1017802), wk = 0.0416667 k( 38) = ( 0.5000000 0.1443376 0.1017802), wk = 0.0416667 k( 39) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0104167 k( 40) = ( 0.5000000 -0.0000000 0.1017802), wk = 0.0208333 k( 41) = ( -0.3750000 0.5051815 -0.0000000), wk = 0.0208333 k( 42) = ( -0.3750000 0.5051815 0.1017802), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0416667 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0208333 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0104167 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 21) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0208333 k( 22) = ( -0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 23) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 24) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 25) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( -0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 28) = ( 0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 29) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0208333 k( 31) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 32) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0208333 k( 33) = ( -0.2500000 0.3750000 0.3333333), wk = 0.0416667 k( 34) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0416667 k( 35) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0208333 k( 36) = ( 0.5000000 -0.1250000 -0.0000000), wk = 0.0208333 k( 37) = ( -0.3750000 0.5000000 0.3333333), wk = 0.0416667 k( 38) = ( 0.5000000 -0.1250000 0.3333333), wk = 0.0416667 k( 39) = ( 0.5000000 -0.2500000 -0.0000000), wk = 0.0104167 k( 40) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0208333 k( 41) = ( -0.3750000 0.6250000 0.0000000), wk = 0.0208333 k( 42) = ( -0.3750000 0.6250000 0.3333333), wk = 0.0416667 Dense grid: 320351 G-vectors FFT dimensions: ( 60, 60, 200) Smooth grid: 115735 G-vectors FFT dimensions: ( 45, 45, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 462, 194) NL pseudopotentials 2.16 Mb ( 231, 612) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4444) G-vector shells 0.02 Mb ( 2201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.47 Mb ( 462, 776) Each subspace H/S matrix 0.25 Mb ( 129, 129) Each matrix 3.62 Mb ( 612, 2, 194) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 161.97819, renormalised to 162.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 34.2 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 83.1 secs total energy = -1296.86889049 Ry Harris-Foulkes estimate = -1320.41890176 Ry estimated scf accuracy < 26.83711227 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 190.6 secs total energy = -1303.71551194 Ry Harris-Foulkes estimate = -1432.10893190 Ry estimated scf accuracy < 577.17903570 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 303.4 secs total energy = -1321.97677907 Ry Harris-Foulkes estimate = -1328.22595542 Ry estimated scf accuracy < 85.77359361 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 351.5 secs total energy = -1322.15278167 Ry Harris-Foulkes estimate = -1322.95865864 Ry estimated scf accuracy < 96.41343843 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 397.0 secs total energy = -1319.25625853 Ry Harris-Foulkes estimate = -1322.65789164 Ry estimated scf accuracy < 75.08179899 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 444.1 secs total energy = -1319.61457595 Ry Harris-Foulkes estimate = -1320.00127917 Ry estimated scf accuracy < 13.46828033 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 490.2 secs total energy = -1319.63508095 Ry Harris-Foulkes estimate = -1320.58911835 Ry estimated scf accuracy < 62.02477648 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 535.7 secs total energy = -1320.33283211 Ry Harris-Foulkes estimate = -1320.57669858 Ry estimated scf accuracy < 46.81699256 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 582.7 secs total energy = -1320.15447580 Ry Harris-Foulkes estimate = -1320.56996043 Ry estimated scf accuracy < 43.60676507 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 629.1 secs total energy = -1317.16235395 Ry Harris-Foulkes estimate = -1320.21197608 Ry estimated scf accuracy < 35.62802649 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.5 total cpu time spent up to now is 677.9 secs total energy = -1320.17643055 Ry Harris-Foulkes estimate = -1320.24295787 Ry estimated scf accuracy < 17.73530023 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 724.7 secs total energy = -1320.00427362 Ry Harris-Foulkes estimate = -1320.36355917 Ry estimated scf accuracy < 18.09360727 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 768.2 secs total energy = -1319.48560559 Ry Harris-Foulkes estimate = -1320.15323251 Ry estimated scf accuracy < 14.20574552 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 814.8 secs total energy = -1319.70598098 Ry Harris-Foulkes estimate = -1319.73797702 Ry estimated scf accuracy < 1.94277060 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.4 total cpu time spent up to now is 867.3 secs total energy = -1319.76611881 Ry Harris-Foulkes estimate = -1319.76832615 Ry estimated scf accuracy < 0.96245682 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 7.4 total cpu time spent up to now is 974.9 secs total energy = -1320.15322492 Ry Harris-Foulkes estimate = -1320.21123253 Ry estimated scf accuracy < 6.12012870 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1022.5 secs total energy = -1320.12743131 Ry Harris-Foulkes estimate = -1320.18847688 Ry estimated scf accuracy < 14.27592376 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1067.9 secs total energy = -1320.16883892 Ry Harris-Foulkes estimate = -1320.17455349 Ry estimated scf accuracy < 4.79505716 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1114.6 secs total energy = -1320.08960294 Ry Harris-Foulkes estimate = -1320.17680070 Ry estimated scf accuracy < 4.48601756 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.2 total cpu time spent up to now is 1161.5 secs total energy = -1319.92652765 Ry Harris-Foulkes estimate = -1320.31862226 Ry estimated scf accuracy < 16.66408746 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1207.9 secs total energy = -1320.16233875 Ry Harris-Foulkes estimate = -1320.17534490 Ry estimated scf accuracy < 3.46497820 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1254.3 secs total energy = -1320.17489835 Ry Harris-Foulkes estimate = -1320.16804434 Ry estimated scf accuracy < 3.28384532 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1300.6 secs total energy = -1320.17747089 Ry Harris-Foulkes estimate = -1320.17662563 Ry estimated scf accuracy < 3.41158985 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1348.0 secs total energy = -1319.60320740 Ry Harris-Foulkes estimate = -1320.17831909 Ry estimated scf accuracy < 3.43605340 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 6.0 total cpu time spent up to now is 1448.4 secs total energy = -1319.80338440 Ry Harris-Foulkes estimate = -1320.28183855 Ry estimated scf accuracy < 5.71321785 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 4.1 total cpu time spent up to now is 1519.0 secs total energy = -1319.79885698 Ry Harris-Foulkes estimate = -1320.12812060 Ry estimated scf accuracy < 6.13849708 Ry iteration # 27 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.7 total cpu time spent up to now is 1568.0 secs total energy = -1319.84196335 Ry Harris-Foulkes estimate = -1320.09382784 Ry estimated scf accuracy < 22.17848983 Ry iteration # 28 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 2.4 total cpu time spent up to now is 1618.3 secs total energy = -1319.59257060 Ry Harris-Foulkes estimate = -1320.34801146 Ry estimated scf accuracy < 42.15442118 Ry iteration # 29 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 2.6 total cpu time spent up to now is 1674.5 secs total energy = -1319.78657916 Ry Harris-Foulkes estimate = -1320.23054772 Ry estimated scf accuracy < 13.20496662 Ry iteration # 30 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 1.7 total cpu time spent up to now is 1723.1 secs total energy = -1319.95127169 Ry Harris-Foulkes estimate = -1319.97351819 Ry estimated scf accuracy < 0.51675744 Ry iteration # 31 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1769.0 secs total energy = -1319.95575951 Ry Harris-Foulkes estimate = -1319.96806880 Ry estimated scf accuracy < 0.12767700 Ry iteration # 32 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-05, avg # of iterations = 7.7 total cpu time spent up to now is 1866.8 secs total energy = -1319.99184920 Ry Harris-Foulkes estimate = -1320.00645912 Ry estimated scf accuracy < 0.50679657 Ry iteration # 33 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1912.8 secs total energy = -1319.99119891 Ry Harris-Foulkes estimate = -1319.99686739 Ry estimated scf accuracy < 0.09161107 Ry iteration # 34 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 1.7 total cpu time spent up to now is 1960.9 secs total energy = -1319.99251036 Ry Harris-Foulkes estimate = -1319.99350617 Ry estimated scf accuracy < 0.03233131 Ry iteration # 35 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.00E-05, avg # of iterations = 3.3 total cpu time spent up to now is 2014.5 secs total energy = -1319.99257994 Ry Harris-Foulkes estimate = -1319.99360598 Ry estimated scf accuracy < 0.01257089 Ry iteration # 36 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-06, avg # of iterations = 6.9 total cpu time spent up to now is 2096.1 secs total energy = -1319.99573142 Ry Harris-Foulkes estimate = -1319.99608364 Ry estimated scf accuracy < 0.00285696 Ry iteration # 37 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 4.5 total cpu time spent up to now is 2173.1 secs total energy = -1319.99504495 Ry Harris-Foulkes estimate = -1319.99730436 Ry estimated scf accuracy < 0.24903928 Ry iteration # 38 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.1 total cpu time spent up to now is 2220.1 secs total energy = -1319.99559551 Ry Harris-Foulkes estimate = -1319.99682138 Ry estimated scf accuracy < 0.06108737 Ry iteration # 39 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2266.7 secs total energy = -1319.99613106 Ry Harris-Foulkes estimate = -1319.99623563 Ry estimated scf accuracy < 0.00215941 Ry iteration # 40 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2313.9 secs total energy = -1319.99605049 Ry Harris-Foulkes estimate = -1319.99628499 Ry estimated scf accuracy < 0.01103615 Ry iteration # 41 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2359.8 secs total energy = -1319.99610610 Ry Harris-Foulkes estimate = -1319.99623686 Ry estimated scf accuracy < 0.00113943 Ry iteration # 42 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 2.9 total cpu time spent up to now is 2413.9 secs total energy = -1319.99618300 Ry Harris-Foulkes estimate = -1319.99622677 Ry estimated scf accuracy < 0.00058147 Ry iteration # 43 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 1.4 total cpu time spent up to now is 2463.3 secs total energy = -1319.99619110 Ry Harris-Foulkes estimate = -1319.99621146 Ry estimated scf accuracy < 0.00047782 Ry iteration # 44 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2509.4 secs total energy = -1319.99617998 Ry Harris-Foulkes estimate = -1319.99621575 Ry estimated scf accuracy < 0.00033028 Ry iteration # 45 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 5.2 total cpu time spent up to now is 2600.3 secs total energy = -1319.99615228 Ry Harris-Foulkes estimate = -1319.99635024 Ry estimated scf accuracy < 0.00099826 Ry iteration # 46 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 4.1 total cpu time spent up to now is 2658.4 secs total energy = -1319.99619624 Ry Harris-Foulkes estimate = -1319.99619592 Ry estimated scf accuracy < 0.00021635 Ry iteration # 47 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.1 total cpu time spent up to now is 2710.9 secs total energy = -1319.99617055 Ry Harris-Foulkes estimate = -1319.99622842 Ry estimated scf accuracy < 0.00464825 Ry iteration # 48 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 1.9 total cpu time spent up to now is 2761.1 secs total energy = -1319.99618297 Ry Harris-Foulkes estimate = -1319.99621136 Ry estimated scf accuracy < 0.00137166 Ry iteration # 49 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.7 total cpu time spent up to now is 2816.1 secs total energy = -1319.99620263 Ry Harris-Foulkes estimate = -1319.99620967 Ry estimated scf accuracy < 0.00017765 Ry iteration # 50 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.6 total cpu time spent up to now is 2871.5 secs total energy = -1319.99619764 Ry Harris-Foulkes estimate = -1319.99623253 Ry estimated scf accuracy < 0.00143948 Ry iteration # 51 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.5 total cpu time spent up to now is 2931.7 secs total energy = -1319.99621265 Ry Harris-Foulkes estimate = -1319.99624339 Ry estimated scf accuracy < 0.00042192 Ry iteration # 52 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2978.7 secs total energy = -1319.99622354 Ry Harris-Foulkes estimate = -1319.99622728 Ry estimated scf accuracy < 0.00006342 Ry iteration # 53 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 4.7 total cpu time spent up to now is 3040.2 secs total energy = -1319.99622190 Ry Harris-Foulkes estimate = -1319.99622939 Ry estimated scf accuracy < 0.00003680 Ry iteration # 54 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 5.1 total cpu time spent up to now is 3147.2 secs total energy = -1319.99618534 Ry Harris-Foulkes estimate = -1319.99629776 Ry estimated scf accuracy < 0.00370092 Ry iteration # 55 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 5.0 total cpu time spent up to now is 3242.0 secs total energy = -1319.99623489 Ry Harris-Foulkes estimate = -1319.99623634 Ry estimated scf accuracy < 0.00002466 Ry iteration # 56 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3289.8 secs total energy = -1319.99623463 Ry Harris-Foulkes estimate = -1319.99623525 Ry estimated scf accuracy < 0.00001945 Ry iteration # 57 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3338.8 secs total energy = -1319.99623230 Ry Harris-Foulkes estimate = -1319.99623622 Ry estimated scf accuracy < 0.00024867 Ry iteration # 58 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3385.9 secs total energy = -1319.99623422 Ry Harris-Foulkes estimate = -1319.99623605 Ry estimated scf accuracy < 0.00024227 Ry iteration # 59 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.2 total cpu time spent up to now is 3446.2 secs total energy = -1319.99623683 Ry Harris-Foulkes estimate = -1319.99623999 Ry estimated scf accuracy < 0.00008742 Ry iteration # 60 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3494.2 secs total energy = -1319.99623809 Ry Harris-Foulkes estimate = -1319.99624076 Ry estimated scf accuracy < 0.00026761 Ry iteration # 61 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.6 total cpu time spent up to now is 3543.5 secs total energy = -1319.99623957 Ry Harris-Foulkes estimate = -1319.99624053 Ry estimated scf accuracy < 0.00007243 Ry iteration # 62 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3590.1 secs total energy = -1319.99622421 Ry Harris-Foulkes estimate = -1319.99623995 Ry estimated scf accuracy < 0.00007187 Ry iteration # 63 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 5.0 total cpu time spent up to now is 3699.5 secs total energy = -1319.99621961 Ry Harris-Foulkes estimate = -1319.99625475 Ry estimated scf accuracy < 0.00069182 Ry iteration # 64 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 5.0 total cpu time spent up to now is 3794.6 secs total energy = -1319.99623392 Ry Harris-Foulkes estimate = -1319.99623650 Ry estimated scf accuracy < 0.00004990 Ry iteration # 65 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3840.6 secs total energy = -1319.99623195 Ry Harris-Foulkes estimate = -1319.99623479 Ry estimated scf accuracy < 0.00001153 Ry iteration # 66 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 4.2 total cpu time spent up to now is 3936.9 secs total energy = -1319.99622742 Ry Harris-Foulkes estimate = -1319.99624201 Ry estimated scf accuracy < 0.00030977 Ry iteration # 67 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 4.8 total cpu time spent up to now is 4014.7 secs total energy = -1319.99622938 Ry Harris-Foulkes estimate = -1319.99623725 Ry estimated scf accuracy < 0.00046389 Ry iteration # 68 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 5.2 total cpu time spent up to now is 4091.1 secs total energy = -1319.99621346 Ry Harris-Foulkes estimate = -1319.99625629 Ry estimated scf accuracy < 0.00340548 Ry iteration # 69 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 5.0 total cpu time spent up to now is 4166.5 secs total energy = -1319.99623425 Ry Harris-Foulkes estimate = -1319.99623455 Ry estimated scf accuracy < 0.00000426 Ry iteration # 70 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.3 total cpu time spent up to now is 4218.7 secs total energy = -1319.99623418 Ry Harris-Foulkes estimate = -1319.99623445 Ry estimated scf accuracy < 0.00000497 Ry iteration # 71 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4264.7 secs total energy = -1319.99623414 Ry Harris-Foulkes estimate = -1319.99623446 Ry estimated scf accuracy < 0.00000848 Ry iteration # 72 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.3 total cpu time spent up to now is 4316.0 secs total energy = -1319.99623426 Ry Harris-Foulkes estimate = -1319.99623431 Ry estimated scf accuracy < 0.00000062 Ry iteration # 73 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 5.0 total cpu time spent up to now is 4411.4 secs total energy = -1319.99623456 Ry Harris-Foulkes estimate = -1319.99623472 Ry estimated scf accuracy < 0.00000287 Ry iteration # 74 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 1.1 total cpu time spent up to now is 4459.2 secs total energy = -1319.99623439 Ry Harris-Foulkes estimate = -1319.99623464 Ry estimated scf accuracy < 0.00000287 Ry iteration # 75 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 4.7 total cpu time spent up to now is 4549.1 secs total energy = -1319.99623430 Ry Harris-Foulkes estimate = -1319.99623489 Ry estimated scf accuracy < 0.00000931 Ry iteration # 76 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 5.1 total cpu time spent up to now is 4625.9 secs total energy = -1319.99623457 Ry Harris-Foulkes estimate = -1319.99623460 Ry estimated scf accuracy < 0.00000035 Ry iteration # 77 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 4672.5 secs total energy = -1319.99623455 Ry Harris-Foulkes estimate = -1319.99623459 Ry estimated scf accuracy < 0.00000301 Ry iteration # 78 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 3.1 total cpu time spent up to now is 4727.3 secs total energy = -1319.99623443 Ry Harris-Foulkes estimate = -1319.99623473 Ry estimated scf accuracy < 0.00001987 Ry iteration # 79 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 1.9 total cpu time spent up to now is 4778.3 secs total energy = -1319.99623459 Ry Harris-Foulkes estimate = -1319.99623459 Ry estimated scf accuracy < 0.00000017 Ry iteration # 80 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.7 total cpu time spent up to now is 4829.3 secs total energy = -1319.99623457 Ry Harris-Foulkes estimate = -1319.99623462 Ry estimated scf accuracy < 0.00000215 Ry iteration # 81 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 4876.1 secs total energy = -1319.99623457 Ry Harris-Foulkes estimate = -1319.99623460 Ry estimated scf accuracy < 0.00000018 Ry iteration # 82 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.6 total cpu time spent up to now is 4934.6 secs total energy = -1319.99623454 Ry Harris-Foulkes estimate = -1319.99623460 Ry estimated scf accuracy < 0.00000054 Ry iteration # 83 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.6 total cpu time spent up to now is 5033.0 secs total energy = -1319.99623438 Ry Harris-Foulkes estimate = -1319.99623476 Ry estimated scf accuracy < 0.00001099 Ry iteration # 84 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.9 total cpu time spent up to now is 5112.5 secs total energy = -1319.99623454 Ry Harris-Foulkes estimate = -1319.99623462 Ry estimated scf accuracy < 0.00000152 Ry iteration # 85 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.9 total cpu time spent up to now is 5171.5 secs total energy = -1319.99623456 Ry Harris-Foulkes estimate = -1319.99623458 Ry estimated scf accuracy < 0.00000030 Ry iteration # 86 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.9 total cpu time spent up to now is 5222.2 secs total energy = -1319.99623455 Ry Harris-Foulkes estimate = -1319.99623458 Ry estimated scf accuracy < 0.00000036 Ry iteration # 87 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.8 total cpu time spent up to now is 5277.3 secs total energy = -1319.99623448 Ry Harris-Foulkes estimate = -1319.99623466 Ry estimated scf accuracy < 0.00001328 Ry iteration # 88 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.1 total cpu time spent up to now is 5346.3 secs total energy = -1319.99623445 Ry Harris-Foulkes estimate = -1319.99623471 Ry estimated scf accuracy < 0.00001830 Ry iteration # 89 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.3 total cpu time spent up to now is 5400.2 secs total energy = -1319.99623458 Ry Harris-Foulkes estimate = -1319.99623458 Ry estimated scf accuracy < 0.00000002 Ry iteration # 90 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 5.3 total cpu time spent up to now is 5495.3 secs total energy = -1319.99623458 Ry Harris-Foulkes estimate = -1319.99623459 Ry estimated scf accuracy < 0.00000004 Ry iteration # 91 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 1.0 total cpu time spent up to now is 5541.9 secs total energy = -1319.99623458 Ry Harris-Foulkes estimate = -1319.99623458 Ry estimated scf accuracy < 0.00000011 Ry iteration # 92 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 1.0 total cpu time spent up to now is 5589.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14481 PWs) bands (ev): -40.8889 -40.8889 -40.8889 -40.8889 -40.8889 -40.8889 -40.5002 -40.5002 -40.5002 -40.5002 -40.5002 -40.5002 -20.6817 -20.6817 -20.6817 -20.6817 -20.6814 -20.6814 -19.6763 -19.6763 -19.6762 -19.6762 -19.6755 -19.6755 -19.2948 -19.2948 -19.2948 -19.2948 -19.2945 -19.2945 -19.2902 -19.2902 -19.2901 -19.2901 -19.2898 -19.2898 -18.9912 -18.9912 -18.9911 -18.9911 -18.9911 -18.9911 -18.5490 -18.5490 -18.5489 -18.5489 -18.5489 -18.5489 2.5164 2.5164 3.1144 3.1144 3.1144 3.1144 4.7147 4.7147 4.7147 4.7147 5.6000 5.6000 5.6011 5.6011 5.6419 5.6419 5.9576 5.9576 6.1120 6.1120 6.1608 6.1608 6.1620 6.1620 6.3524 6.3524 6.3735 6.3735 6.3817 6.3817 6.4651 6.4651 6.5500 6.5500 6.5539 6.5539 6.6468 6.6468 6.7368 6.7368 6.7762 6.7762 6.7767 6.7767 6.8256 6.8256 6.8274 6.8274 6.9403 6.9403 6.9905 6.9905 7.0605 7.0605 7.0758 7.0758 7.0895 7.0895 7.1178 7.1178 7.1277 7.1277 7.1345 7.1345 7.1620 7.1620 7.1807 7.1807 7.1875 7.1875 7.2306 7.2306 7.2379 7.2379 7.2667 7.2667 7.2793 7.2793 7.3070 7.3070 7.3096 7.3096 7.3542 7.3542 7.3574 7.3574 7.3615 7.3615 7.3716 7.3716 7.5270 7.5270 7.6185 7.6185 7.6219 7.6219 7.6726 7.6726 7.6836 7.6836 7.7075 7.7075 7.7109 7.7109 7.7254 7.7254 7.7376 7.7376 7.7409 7.7409 7.7488 7.7488 7.7765 7.7765 7.8911 7.8911 7.9651 7.9651 7.9753 7.9753 7.9998 7.9998 8.0230 8.0230 8.0331 8.0331 8.1159 8.1159 8.1471 8.1471 8.1503 8.1503 8.4230 8.4230 8.4304 8.4304 8.5405 8.5405 8.5424 8.5424 8.7923 8.7923 8.7951 8.7951 8.9724 8.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3839 0.3839 0.0027 0.0027 0.0013 0.0013 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1018 ( 14578 PWs) bands (ev): -40.8889 -40.8889 -40.8889 -40.8889 -40.8889 -40.8889 -40.5002 -40.5002 -40.5002 -40.5002 -40.5002 -40.5002 -20.6818 -20.6818 -20.6816 -20.6816 -20.6815 -20.6815 -19.6765 -19.6765 -19.6760 -19.6760 -19.6757 -19.6756 -19.2950 -19.2950 -19.2948 -19.2948 -19.2946 -19.2946 -19.2904 -19.2903 -19.2901 -19.2900 -19.2899 -19.2898 -18.9912 -18.9912 -18.9912 -18.9912 -18.9911 -18.9911 -18.5491 -18.5491 -18.5490 -18.5490 -18.5490 -18.5489 2.5851 2.5851 2.7881 2.7881 3.5268 3.5268 4.1667 4.1667 5.2647 5.2647 5.5744 5.5748 5.5951 5.5955 5.6526 5.6543 5.8124 5.8135 6.1068 6.1075 6.1330 6.1344 6.1676 6.1678 6.3702 6.3789 6.3796 6.3837 6.3984 6.4116 6.4378 6.4483 6.4507 6.4549 6.6425 6.6446 6.6813 6.6845 6.7346 6.7350 6.7598 6.7728 6.7945 6.7950 6.8077 6.8085 6.8130 6.8261 6.9417 6.9557 6.9895 6.9976 7.0080 7.0325 7.0386 7.0694 7.0877 7.0890 7.0975 7.1092 7.1274 7.1278 7.1303 7.1383 7.1413 7.1506 7.1753 7.1839 7.1878 7.1922 7.2269 7.2368 7.2371 7.2432 7.2473 7.2511 7.2699 7.2707 7.2718 7.2909 7.3026 7.3077 7.3181 7.3252 7.4304 7.4323 7.4736 7.4755 7.4776 7.4792 7.5401 7.5489 7.5908 7.6059 7.6081 7.6111 7.6215 7.6260 7.6270 7.6451 7.6516 7.6553 7.7094 7.7162 7.7209 7.7301 7.7345 7.7355 7.7523 7.7535 7.7610 7.7648 7.7715 7.7745 7.9097 7.9121 7.9279 7.9481 7.9734 7.9913 8.0005 8.0046 8.0368 8.0406 8.0419 8.0431 8.1245 8.1249 8.1402 8.1421 8.1524 8.1541 8.2011 8.2079 8.5135 8.5139 8.5968 8.5993 8.6884 8.6915 8.7148 8.7249 8.8733 8.8780 8.9319 8.9394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9998 0.9997 0.1368 0.1172 0.0399 0.0093 0.0015 0.0004 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 14529 PWs) bands (ev): -40.8887 -40.8887 -40.8750 -40.8750 -40.8750 -40.8750 -40.5152 -40.5152 -40.5152 -40.5152 -40.5001 -40.5001 -20.6824 -20.6824 -20.6131 -20.6131 -20.6129 -20.6129 -19.6773 -19.6772 -19.6708 -19.6706 -19.6703 -19.6701 -19.3020 -19.3020 -19.3017 -19.3017 -19.2958 -19.2956 -19.2906 -19.2904 -19.2823 -19.2818 -19.2813 -19.2809 -19.0031 -19.0030 -19.0027 -19.0027 -18.9909 -18.9909 -18.6296 -18.6296 -18.6296 -18.6295 -18.5492 -18.5491 2.6607 2.6607 3.2518 3.2518 3.2546 3.2547 4.8117 4.8120 4.8141 4.8144 5.6593 5.6595 5.6609 5.6616 5.7153 5.7156 5.9663 5.9666 6.0669 6.0683 6.1719 6.1724 6.2160 6.2187 6.3335 6.3400 6.3528 6.3569 6.3963 6.3981 6.4670 6.4704 6.4887 6.4949 6.6105 6.6138 6.6185 6.6344 6.6844 6.6858 6.7532 6.7551 6.8298 6.8302 6.8587 6.8677 6.8731 6.8838 6.9151 6.9188 6.9444 6.9448 6.9739 6.9868 6.9933 6.9954 6.9978 6.9979 7.0741 7.0757 7.0968 7.0988 7.1061 7.1099 7.1202 7.1211 7.1720 7.1739 7.1785 7.1846 7.1905 7.1982 7.2056 7.2172 7.2286 7.2472 7.2967 7.3133 7.3434 7.3477 7.3552 7.3573 7.3968 7.4044 7.4075 7.4148 7.4278 7.4301 7.4329 7.4633 7.5438 7.5522 7.5692 7.5696 7.5821 7.5938 7.6050 7.6066 7.6721 7.6721 7.6769 7.6852 7.6959 7.6990 7.7018 7.7025 7.7412 7.7443 7.7763 7.7779 7.7876 7.7945 7.8174 7.8196 7.8492 7.8732 7.9053 7.9080 7.9246 7.9291 7.9860 7.9895 7.9985 8.0174 8.0414 8.0559 8.0721 8.0725 8.1248 8.1280 8.1502 8.1584 8.4383 8.4404 8.4656 8.4675 8.6504 8.6534 8.7277 8.7291 8.8712 8.8734 8.8857 8.8865 8.9005 8.9006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9996 0.9992 0.9987 0.9929 0.9917 0.9309 0.6978 0.1797 0.1520 0.0502 0.0366 0.0006 0.0004 0.0002 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1018 ( 14512 PWs) bands (ev): -40.8887 -40.8887 -40.8750 -40.8750 -40.8750 -40.8750 -40.5152 -40.5152 -40.5152 -40.5152 -40.5001 -40.5001 -20.6824 -20.6824 -20.6131 -20.6131 -20.6129 -20.6129 -19.6773 -19.6772 -19.6708 -19.6706 -19.6704 -19.6701 -19.3020 -19.3020 -19.3017 -19.3017 -19.2958 -19.2956 -19.2906 -19.2904 -19.2822 -19.2818 -19.2813 -19.2809 -19.0030 -19.0030 -19.0027 -19.0026 -18.9909 -18.9909 -18.6296 -18.6296 -18.6296 -18.6295 -18.5492 -18.5491 2.7288 2.7288 2.9299 2.9299 3.6643 3.6643 4.2763 4.2763 5.3408 5.3408 5.6332 5.6335 5.6678 5.6680 5.7109 5.7123 5.8413 5.8424 6.0680 6.0688 6.1620 6.1638 6.2034 6.2075 6.3088 6.3181 6.3515 6.3583 6.4113 6.4207 6.4485 6.4559 6.5414 6.5461 6.5985 6.6030 6.6573 6.6705 6.6725 6.6788 6.7493 6.7496 6.8217 6.8292 6.8427 6.8494 6.8666 6.8758 6.9113 6.9161 6.9221 6.9306 6.9788 6.9902 6.9954 7.0049 7.0085 7.0111 7.0620 7.0688 7.0761 7.0866 7.1034 7.1161 7.1190 7.1362 7.1468 7.1592 7.1714 7.1791 7.1903 7.1949 7.2048 7.2137 7.2332 7.2517 7.3230 7.3334 7.3512 7.3572 7.3660 7.3770 7.3882 7.3933 7.4194 7.4415 7.4557 7.4659 7.4720 7.4785 7.5339 7.5411 7.5542 7.5656 7.5888 7.5977 7.6138 7.6290 7.6541 7.6643 7.6679 7.6786 7.6801 7.6850 7.6896 7.6994 7.7128 7.7182 7.7707 7.7725 7.7955 7.8008 7.8221 7.8232 7.8666 7.8775 7.8830 7.9059 7.9179 7.9476 7.9580 7.9773 8.0094 8.0220 8.0397 8.0542 8.0885 8.0951 8.1176 8.1324 8.1376 8.1461 8.3089 8.3096 8.6011 8.6060 8.6881 8.6923 8.7300 8.7307 8.8047 8.8072 8.8897 8.8911 8.9585 8.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9986 0.9979 0.9900 0.9892 0.7896 0.6281 0.5295 0.1726 0.0799 0.0097 0.0045 0.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 14479 PWs) bands (ev): -40.8882 -40.8882 -40.8355 -40.8355 -40.8355 -40.8355 -40.5576 -40.5576 -40.5576 -40.5576 -40.5001 -40.5001 -20.6845 -20.6845 -20.4176 -20.4176 -20.4174 -20.4174 -19.6804 -19.6803 -19.6602 -19.6599 -19.6598 -19.6595 -19.3249 -19.3248 -19.3248 -19.3248 -19.2988 -19.2985 -19.2909 -19.2906 -19.2529 -19.2526 -19.2520 -19.2516 -19.0359 -19.0359 -19.0353 -19.0352 -18.9903 -18.9903 -18.8493 -18.8493 -18.8492 -18.8492 -18.5497 -18.5496 3.0815 3.0815 3.6481 3.6483 3.6600 3.6602 5.0784 5.0792 5.0825 5.0833 5.7461 5.7462 5.7845 5.7857 5.8897 5.8942 5.8999 5.9002 5.9660 5.9686 6.2058 6.2111 6.2518 6.2550 6.3046 6.3093 6.3354 6.3386 6.3586 6.3628 6.4574 6.4588 6.5373 6.5400 6.5743 6.5809 6.6197 6.6261 6.7099 6.7109 6.7403 6.7539 6.7643 6.7792 6.8228 6.8317 6.8347 6.8428 6.8809 6.8952 6.9003 6.9066 6.9084 6.9120 6.9233 6.9343 6.9687 6.9743 7.0092 7.0096 7.0228 7.0369 7.0535 7.0570 7.0717 7.0804 7.0926 7.0990 7.1200 7.1397 7.1561 7.1662 7.1923 7.1948 7.2805 7.2937 7.3131 7.3370 7.3449 7.3529 7.3543 7.3664 7.3938 7.4087 7.4155 7.4229 7.4286 7.4312 7.4419 7.4582 7.4698 7.4781 7.4926 7.5059 7.5135 7.5226 7.6149 7.6358 7.6564 7.6665 7.6667 7.6702 7.7280 7.7453 7.7693 7.7794 7.7900 7.7940 7.8064 7.8102 7.8188 7.8258 7.8512 7.8544 7.8675 7.8708 7.8820 7.8861 7.8979 7.9038 7.9589 7.9733 7.9859 7.9916 8.0225 8.0334 8.0574 8.0587 8.0976 8.1037 8.2399 8.2472 8.4466 8.4477 8.5491 8.5495 8.7176 8.7205 8.8163 8.8175 8.8442 8.8485 8.9203 8.9214 8.9483 8.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9990 0.9987 0.9968 0.9958 0.9921 0.9869 0.9213 0.9023 0.7782 0.7340 0.5473 0.4723 0.2730 0.1963 0.0042 0.0015 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1018 ( 14488 PWs) bands (ev): -40.8882 -40.8882 -40.8355 -40.8355 -40.8355 -40.8355 -40.5576 -40.5576 -40.5576 -40.5576 -40.5001 -40.5001 -20.6845 -20.6845 -20.4176 -20.4176 -20.4175 -20.4174 -19.6804 -19.6803 -19.6602 -19.6599 -19.6598 -19.6595 -19.3249 -19.3248 -19.3248 -19.3248 -19.2988 -19.2985 -19.2909 -19.2906 -19.2529 -19.2526 -19.2520 -19.2516 -19.0360 -19.0359 -19.0353 -19.0352 -18.9904 -18.9904 -18.8493 -18.8492 -18.8492 -18.8492 -18.5497 -18.5496 3.1474 3.1474 3.3420 3.3420 4.0554 4.0554 4.5899 4.5900 5.5228 5.5229 5.7343 5.7347 5.7915 5.7933 5.8460 5.8472 5.8877 5.8893 5.9319 5.9333 6.1962 6.2013 6.2614 6.2665 6.2993 6.3029 6.3187 6.3211 6.3457 6.3483 6.4772 6.4786 6.5551 6.5577 6.6090 6.6135 6.6212 6.6249 6.6819 6.6862 6.7219 6.7349 6.7573 6.7679 6.8288 6.8453 6.8497 6.8517 6.8730 6.8820 6.8870 6.8899 6.9096 6.9174 6.9340 6.9461 6.9803 6.9839 6.9991 7.0042 7.0162 7.0275 7.0480 7.0533 7.0576 7.0670 7.0844 7.0940 7.1390 7.1472 7.1781 7.1840 7.1973 7.2058 7.2939 7.3028 7.3126 7.3259 7.3405 7.3450 7.3538 7.3626 7.3955 7.3980 7.4094 7.4122 7.4374 7.4402 7.4492 7.4598 7.4739 7.4799 7.4878 7.5021 7.5085 7.5264 7.6161 7.6250 7.6399 7.6498 7.6810 7.6873 7.7441 7.7542 7.7642 7.7749 7.7815 7.7932 7.8107 7.8139 7.8217 7.8281 7.8424 7.8490 7.8598 7.8737 7.8891 7.8949 7.9027 7.9142 7.9364 7.9389 7.9972 8.0139 8.0211 8.0361 8.0838 8.0947 8.0998 8.1039 8.2137 8.2196 8.4138 8.4168 8.5251 8.5261 8.7416 8.7445 8.7905 8.7963 8.8509 8.8516 8.8997 8.9058 8.9830 8.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9995 0.9988 0.9957 0.9945 0.9903 0.9846 0.9570 0.9321 0.8615 0.6903 0.4189 0.3192 0.2097 0.1022 0.0218 0.0181 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 14480 PWs) bands (ev): -40.8877 -40.8877 -40.7770 -40.7770 -40.7770 -40.7770 -40.6189 -40.6189 -40.6189 -40.6189 -40.5000 -40.5000 -20.6866 -20.6865 -20.1300 -20.1300 -20.1299 -20.1298 -19.6835 -19.6835 -19.6756 -19.6756 -19.6754 -19.6752 -19.3497 -19.3496 -19.3495 -19.3494 -19.3020 -19.3019 -19.2906 -19.2905 -19.2098 -19.2095 -19.2088 -19.2085 -19.1330 -19.1330 -19.1329 -19.1327 -19.0825 -19.0824 -19.0816 -19.0815 -18.9898 -18.9898 -18.5502 -18.5502 3.7404 3.7404 4.2540 4.2543 4.2797 4.2800 5.3442 5.3442 5.4206 5.4213 5.4356 5.4365 5.6111 5.6118 5.6379 5.6392 5.9351 5.9381 5.9977 5.9992 6.1542 6.1557 6.2431 6.2437 6.2947 6.2985 6.4418 6.4442 6.4855 6.4948 6.5007 6.5091 6.5350 6.5368 6.5823 6.5826 6.5922 6.5941 6.6027 6.6185 6.6536 6.6539 6.6817 6.6981 6.7490 6.7497 6.8190 6.8234 6.8491 6.8637 6.8721 6.8812 6.8876 6.8935 6.9051 6.9089 6.9162 6.9318 6.9808 6.9845 6.9959 7.0008 7.0051 7.0135 7.0669 7.0776 7.0833 7.0916 7.1093 7.1120 7.1735 7.1737 7.1935 7.1948 7.2311 7.2511 7.2714 7.2719 7.2817 7.2839 7.3004 7.3031 7.3398 7.3525 7.3769 7.3776 7.4533 7.4640 7.4826 7.4830 7.4983 7.5124 7.5218 7.5288 7.5735 7.5800 7.5883 7.6144 7.6454 7.6541 7.6720 7.6871 7.7030 7.7052 7.7199 7.7219 7.7915 7.7937 7.8038 7.8128 7.8590 7.8766 7.9077 7.9175 7.9223 7.9237 7.9276 7.9350 7.9506 7.9613 7.9670 7.9711 7.9750 7.9885 8.0534 8.0596 8.0681 8.0729 8.1187 8.1223 8.1897 8.1907 8.3739 8.3745 8.3832 8.3832 8.5160 8.5197 8.5219 8.5325 8.5847 8.6005 8.6535 8.6634 8.7312 8.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9987 0.9974 0.9949 0.8683 0.6434 0.1546 0.0820 0.0589 0.0536 0.0406 0.0240 0.0078 0.0035 0.0023 0.0017 0.0013 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1018 ( 14480 PWs) bands (ev): -40.8877 -40.8877 -40.7770 -40.7770 -40.7770 -40.7770 -40.6189 -40.6189 -40.6189 -40.6189 -40.5000 -40.5000 -20.6866 -20.6865 -20.1300 -20.1300 -20.1299 -20.1298 -19.6836 -19.6835 -19.6757 -19.6756 -19.6755 -19.6752 -19.3497 -19.3496 -19.3495 -19.3494 -19.3020 -19.3019 -19.2906 -19.2905 -19.2099 -19.2095 -19.2088 -19.2085 -19.1330 -19.1330 -19.1329 -19.1327 -19.0825 -19.0824 -19.0816 -19.0815 -18.9898 -18.9898 -18.5502 -18.5502 3.8014 3.8014 3.9813 3.9814 4.6323 4.6323 5.0501 5.0501 5.3897 5.3898 5.4751 5.4751 5.6918 5.6928 5.7536 5.7545 5.9150 5.9168 5.9684 5.9695 6.1549 6.1563 6.2429 6.2437 6.2919 6.2953 6.4267 6.4272 6.4851 6.4862 6.4984 6.5026 6.5538 6.5605 6.5908 6.5951 6.6017 6.6100 6.6141 6.6181 6.6567 6.6603 6.6868 6.7016 6.7277 6.7291 6.7754 6.7772 6.8618 6.8639 6.8864 6.8911 6.8946 6.8961 6.9113 6.9167 6.9379 6.9469 6.9658 6.9698 6.9921 6.9977 7.0140 7.0217 7.0408 7.0524 7.0843 7.1065 7.1325 7.1365 7.1608 7.1780 7.1903 7.2053 7.2470 7.2577 7.2693 7.2707 7.2764 7.2908 7.2954 7.3085 7.3341 7.3455 7.3682 7.3782 7.4395 7.4492 7.4585 7.4663 7.5076 7.5116 7.5372 7.5396 7.5720 7.5814 7.6025 7.6135 7.6168 7.6237 7.6666 7.6685 7.7335 7.7355 7.7654 7.7759 7.7939 7.8031 7.8094 7.8169 7.8480 7.8601 7.8858 7.8884 7.8995 7.9029 7.9281 7.9353 7.9449 7.9524 7.9746 7.9863 8.0061 8.0079 8.0613 8.0641 8.0683 8.0733 8.1104 8.1131 8.2350 8.2390 8.3486 8.3504 8.3672 8.3679 8.4611 8.4640 8.5380 8.5416 8.5687 8.5807 8.6738 8.6756 8.8076 8.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9987 0.9975 0.9961 0.9932 0.9364 0.8584 0.4791 0.4315 0.2506 0.2069 0.0392 0.0235 0.0118 0.0068 0.0013 0.0006 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 14456 PWs) bands (ev): -40.8875 -40.8875 -40.7277 -40.7277 -40.7277 -40.7277 -40.6694 -40.6694 -40.6694 -40.6694 -40.5000 -40.5000 -20.6874 -20.6874 -19.8551 -19.8551 -19.8550 -19.8550 -19.8022 -19.8022 -19.8022 -19.8022 -19.6849 -19.6849 -19.3508 -19.3508 -19.3507 -19.3507 -19.3034 -19.3034 -19.2951 -19.2951 -19.2949 -19.2949 -19.2904 -19.2904 -19.1753 -19.1753 -19.1751 -19.1751 -19.1173 -19.1173 -19.1170 -19.1170 -18.9896 -18.9896 -18.5504 -18.5504 4.5090 4.5090 4.6061 4.6061 4.9286 4.9286 5.0050 5.0050 5.0140 5.0140 5.0191 5.0191 5.6620 5.6620 5.6810 5.6810 5.8475 5.8475 5.9346 5.9346 6.1261 6.1261 6.2854 6.2854 6.3093 6.3093 6.5136 6.5136 6.5247 6.5247 6.5403 6.5403 6.5626 6.5626 6.6022 6.6022 6.6152 6.6152 6.6363 6.6363 6.6946 6.6946 6.7045 6.7045 6.7100 6.7100 6.7475 6.7475 6.7609 6.7609 6.7888 6.7888 6.8710 6.8710 6.8976 6.8976 6.9202 6.9202 6.9740 6.9740 6.9766 6.9766 7.0108 7.0108 7.0474 7.0474 7.0850 7.0850 7.1464 7.1464 7.1819 7.1819 7.2325 7.2325 7.2579 7.2579 7.2797 7.2797 7.2814 7.2814 7.3060 7.3060 7.3322 7.3322 7.3723 7.3723 7.4099 7.4099 7.4740 7.4740 7.5031 7.5031 7.5316 7.5316 7.5415 7.5415 7.5731 7.5731 7.6375 7.6375 7.6678 7.6678 7.6986 7.6986 7.7065 7.7065 7.8048 7.8048 7.8185 7.8185 7.8797 7.8797 7.8829 7.8829 7.9758 7.9758 7.9925 7.9925 8.0082 8.0082 8.0385 8.0385 8.0448 8.0448 8.0519 8.0519 8.1127 8.1127 8.1503 8.1503 8.1615 8.1615 8.1778 8.1778 8.2300 8.2300 8.3184 8.3184 8.3852 8.3852 8.4799 8.4799 8.5065 8.5065 8.7031 8.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9923 0.9923 0.5892 0.5892 0.5314 0.5314 0.0012 0.0012 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1018 ( 14476 PWs) bands (ev): -40.8875 -40.8875 -40.7277 -40.7277 -40.7277 -40.7277 -40.6694 -40.6694 -40.6694 -40.6694 -40.5000 -40.5000 -20.6874 -20.6874 -19.8551 -19.8551 -19.8550 -19.8550 -19.8022 -19.8022 -19.8022 -19.8022 -19.6849 -19.6849 -19.3509 -19.3509 -19.3507 -19.3507 -19.3034 -19.3034 -19.2951 -19.2951 -19.2949 -19.2949 -19.2904 -19.2904 -19.1753 -19.1753 -19.1751 -19.1751 -19.1173 -19.1173 -19.1171 -19.1171 -18.9896 -18.9896 -18.5504 -18.5504 4.5604 4.5605 4.6473 4.6474 4.7255 4.7257 4.8111 4.8113 5.2549 5.2550 5.2681 5.2682 5.5405 5.5407 5.5456 5.5458 5.8956 5.8959 5.9302 5.9303 6.1413 6.1416 6.2860 6.2860 6.3129 6.3130 6.5098 6.5103 6.5203 6.5209 6.5284 6.5292 6.5679 6.5690 6.6047 6.6051 6.6142 6.6162 6.6575 6.6589 6.6686 6.6700 6.7043 6.7057 6.7111 6.7144 6.7345 6.7371 6.7502 6.7538 6.8392 6.8410 6.8542 6.8559 6.9002 6.9079 6.9349 6.9489 6.9725 6.9743 6.9823 6.9845 7.0087 7.0108 7.0190 7.0235 7.0636 7.0643 7.1434 7.1452 7.1790 7.1846 7.2286 7.2287 7.2511 7.2524 7.2799 7.2808 7.2888 7.2892 7.3168 7.3194 7.3347 7.3373 7.3703 7.3704 7.4197 7.4215 7.4399 7.4475 7.4906 7.4974 7.5120 7.5281 7.5532 7.5574 7.5600 7.5664 7.6081 7.6184 7.6832 7.6841 7.7401 7.7443 7.7599 7.7680 7.8039 7.8042 7.8115 7.8213 7.8608 7.8676 7.8866 7.8893 7.9771 7.9868 7.9916 7.9921 8.0093 8.0194 8.0214 8.0290 8.0391 8.0440 8.0576 8.0622 8.0812 8.0861 8.1596 8.1598 8.1630 8.1655 8.1670 8.1670 8.2367 8.2370 8.2983 8.2986 8.3765 8.3771 8.4993 8.5005 8.5083 8.5087 8.7013 8.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9974 0.9973 0.9954 0.9906 0.8523 0.7779 0.4641 0.4141 0.0011 0.0005 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 14521 PWs) bands (ev): -40.8747 -40.8747 -40.8747 -40.8747 -40.8356 -40.8356 -40.5576 -40.5576 -40.5152 -40.5152 -40.5152 -40.5152 -20.6146 -20.6145 -20.6144 -20.6144 -20.4168 -20.4168 -19.6729 -19.6728 -19.6726 -19.6724 -19.6590 -19.6586 -19.3253 -19.3251 -19.3019 -19.3019 -19.3013 -19.3013 -19.2847 -19.2846 -19.2838 -19.2836 -19.2516 -19.2504 -19.0365 -19.0355 -19.0024 -19.0024 -19.0023 -19.0022 -18.8492 -18.8491 -18.6300 -18.6299 -18.6299 -18.6298 2.9434 2.9434 3.5187 3.5188 3.5279 3.5280 4.9943 4.9949 4.9984 4.9990 5.7580 5.7583 5.7601 5.7611 5.8385 5.8396 5.9684 5.9686 5.9957 5.9962 6.1102 6.1110 6.2828 6.2840 6.3510 6.3569 6.3725 6.3778 6.3844 6.3883 6.4120 6.4121 6.4884 6.4895 6.6002 6.6023 6.6616 6.6639 6.6668 6.6673 6.7595 6.7672 6.8110 6.8248 6.8265 6.8269 6.8331 6.8411 6.8769 6.8959 6.9005 6.9118 6.9237 6.9350 6.9452 6.9461 6.9686 6.9703 7.0212 7.0327 7.0344 7.0397 7.0593 7.0633 7.0855 7.0982 7.1052 7.1282 7.1288 7.1359 7.1459 7.1610 7.2269 7.2368 7.2857 7.3081 7.3132 7.3211 7.3359 7.3538 7.3798 7.3834 7.3926 7.4026 7.4143 7.4234 7.4384 7.4398 7.4403 7.4660 7.4755 7.4819 7.4954 7.4979 7.5377 7.5528 7.6132 7.6222 7.6575 7.6710 7.6798 7.6819 7.6934 7.7044 7.7555 7.7639 7.7750 7.7808 7.8071 7.8087 7.8154 7.8169 7.8399 7.8433 7.8581 7.8643 7.8860 7.8903 7.9267 7.9358 7.9442 7.9511 7.9811 7.9819 8.0068 8.0298 8.0782 8.0825 8.0987 8.1065 8.2377 8.2475 8.4624 8.4627 8.4680 8.4704 8.7316 8.7332 8.8135 8.8216 8.9049 8.9065 8.9338 8.9430 9.0619 9.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9995 0.9967 0.9962 0.9939 0.9932 0.9639 0.9541 0.8754 0.8168 0.4740 0.3975 0.0434 0.0228 0.0124 0.0075 0.0008 0.0008 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 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1018 ( 14487 PWs) bands (ev): -40.8747 -40.8747 -40.8747 -40.8747 -40.8356 -40.8356 -40.5576 -40.5576 -40.5152 -40.5152 -40.5152 -40.5152 -20.6146 -20.6145 -20.6144 -20.6144 -20.4168 -20.4168 -19.6729 -19.6728 -19.6725 -19.6724 -19.6590 -19.6586 -19.3252 -19.3250 -19.3019 -19.3019 -19.3013 -19.3013 -19.2847 -19.2845 -19.2838 -19.2835 -19.2516 -19.2504 -19.0365 -19.0355 -19.0024 -19.0024 -19.0023 -19.0022 -18.8491 -18.8491 -18.6299 -18.6299 -18.6298 -18.6298 3.0101 3.0101 3.2071 3.2071 3.9289 3.9289 4.4882 4.4882 5.4708 5.4709 5.7307 5.7311 5.7824 5.7835 5.8111 5.8120 5.8847 5.8862 5.9973 5.9976 6.1093 6.1096 6.2802 6.2811 6.3133 6.3138 6.3556 6.3619 6.3735 6.3761 6.4729 6.4749 6.5217 6.5257 6.5866 6.5952 6.6525 6.6581 6.6643 6.6757 6.7643 6.7720 6.7969 6.8013 6.8143 6.8248 6.8531 6.8653 6.8740 6.8818 6.8880 6.9066 6.9302 6.9390 6.9424 6.9456 6.9686 6.9703 6.9882 6.9968 7.0538 7.0586 7.0634 7.0684 7.0816 7.0914 7.1062 7.1150 7.1266 7.1337 7.1514 7.1661 7.2448 7.2532 7.2763 7.2838 7.3216 7.3370 7.3477 7.3534 7.3867 7.3928 7.4096 7.4124 7.4249 7.4282 7.4393 7.4412 7.4500 7.4607 7.4766 7.4791 7.4829 7.4935 7.5304 7.5398 7.5861 7.6043 7.6502 7.6589 7.6854 7.6899 7.7354 7.7397 7.7519 7.7660 7.7726 7.7787 7.7926 7.7984 7.8137 7.8235 7.8353 7.8403 7.8555 7.8739 7.8821 7.8938 7.9041 7.9111 7.9423 7.9485 7.9915 7.9972 8.0213 8.0414 8.0909 8.1004 8.1049 8.1080 8.1974 8.2025 8.4054 8.4083 8.5138 8.5171 8.7331 8.7347 8.8211 8.8276 8.8613 8.8654 8.9913 8.9988 9.0919 9.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9997 0.9996 0.9988 0.9982 0.9946 0.9889 0.9741 0.9631 0.8946 0.6870 0.5463 0.3379 0.1928 0.1248 0.0143 0.0090 0.0004 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 14464 PWs) bands (ev): -40.8742 -40.8742 -40.8351 -40.8351 -40.7773 -40.7773 -40.6188 -40.6188 -40.5576 -40.5576 -40.5151 -40.5151 -20.6166 -20.6166 -20.4193 -20.4192 -20.1290 -20.1289 -19.6760 -19.6758 -19.6744 -19.6741 -19.6624 -19.6623 -19.3505 -19.3503 -19.3243 -19.3239 -19.3019 -19.3007 -19.2881 -19.2871 -19.2556 -19.2552 -19.2085 -19.2062 -19.1327 -19.1324 -19.0840 -19.0820 -19.0346 -19.0346 -19.0017 -19.0015 -18.8495 -18.8495 -18.6304 -18.6303 3.4851 3.4851 4.0220 4.0222 4.0426 4.0428 5.3049 5.3058 5.3067 5.3079 5.7010 5.7019 5.8173 5.8223 5.8322 5.8388 5.9426 5.9462 5.9884 5.9910 6.0554 6.0568 6.1812 6.1838 6.3171 6.3201 6.3961 6.3981 6.4442 6.4461 6.4669 6.4768 6.5005 6.5103 6.5907 6.5942 6.6195 6.6212 6.6435 6.6590 6.6890 6.6912 6.7402 6.7558 6.7588 6.7640 6.7872 6.7957 6.8360 6.8435 6.8583 6.8603 6.8886 6.8994 6.9118 6.9169 6.9296 6.9361 6.9508 6.9651 6.9747 6.9854 7.0023 7.0069 7.0364 7.0424 7.0679 7.0737 7.0953 7.1117 7.1572 7.1924 7.2091 7.2308 7.2370 7.2459 7.2773 7.2886 7.3391 7.3533 7.3661 7.3756 7.3790 7.3822 7.3926 7.4015 7.4171 7.4242 7.4700 7.4909 7.4974 7.5035 7.5088 7.5107 7.5390 7.5487 7.5777 7.5824 7.6234 7.6398 7.6532 7.6598 7.6897 7.6921 7.7465 7.7595 7.7879 7.7953 7.8344 7.8501 7.8566 7.8647 7.8775 7.8903 7.9000 7.9046 7.9111 7.9156 7.9277 7.9371 7.9494 7.9558 7.9779 7.9862 8.0426 8.0581 8.0911 8.0982 8.1038 8.1072 8.2768 8.2792 8.4214 8.4228 8.4459 8.4511 8.5274 8.5408 8.6136 8.6201 8.7086 8.7183 8.7988 8.8026 8.8995 8.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9986 0.9758 0.9266 0.8867 0.8123 0.6278 0.3969 0.2435 0.1869 0.1249 0.0930 0.0405 0.0207 0.0085 0.0053 0.0011 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1018 ( 14477 PWs) bands (ev): -40.8742 -40.8742 -40.8351 -40.8351 -40.7773 -40.7773 -40.6188 -40.6188 -40.5576 -40.5576 -40.5151 -40.5151 -20.6166 -20.6166 -20.4192 -20.4192 -20.1290 -20.1289 -19.6760 -19.6758 -19.6744 -19.6741 -19.6624 -19.6623 -19.3505 -19.3503 -19.3243 -19.3239 -19.3019 -19.3007 -19.2881 -19.2871 -19.2556 -19.2552 -19.2085 -19.2062 -19.1327 -19.1325 -19.0840 -19.0820 -19.0346 -19.0346 -19.0017 -19.0016 -18.8495 -18.8495 -18.6303 -18.6303 3.5482 3.5482 3.7348 3.7348 4.4154 4.4154 4.8785 4.8785 5.6418 5.6422 5.7157 5.7165 5.7693 5.7711 5.8473 5.8483 5.9277 5.9290 5.9833 5.9848 6.0651 6.0672 6.1575 6.1607 6.3191 6.3231 6.3693 6.3731 6.4291 6.4305 6.5102 6.5127 6.5336 6.5359 6.5780 6.5835 6.6287 6.6313 6.6465 6.6531 6.6900 6.6936 6.7132 6.7213 6.7458 6.7506 6.8024 6.8106 6.8273 6.8319 6.8657 6.8701 6.8934 6.9001 6.9084 6.9181 6.9297 6.9355 6.9532 6.9632 6.9903 6.9987 7.0169 7.0260 7.0391 7.0447 7.0545 7.0608 7.1165 7.1208 7.1282 7.1482 7.2218 7.2309 7.2391 7.2525 7.2777 7.2942 7.3242 7.3333 7.3520 7.3659 7.3773 7.3858 7.3981 7.4049 7.4193 7.4254 7.4634 7.4731 7.5010 7.5075 7.5126 7.5165 7.5447 7.5588 7.5713 7.5798 7.6218 7.6367 7.6639 7.6709 7.7061 7.7177 7.7535 7.7623 7.7797 7.7884 7.8330 7.8465 7.8562 7.8640 7.8722 7.8820 7.8971 7.8999 7.9040 7.9077 7.9234 7.9286 7.9438 7.9554 8.0196 8.0244 8.0640 8.0683 8.0921 8.0979 8.1210 8.1257 8.2719 8.2751 8.3868 8.3905 8.4152 8.4190 8.5163 8.5267 8.6296 8.6347 8.7097 8.7245 8.8008 8.8052 8.9005 8.9064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9991 0.9780 0.9427 0.8901 0.8201 0.7139 0.5486 0.2862 0.2454 0.1941 0.1549 0.0546 0.0379 0.0128 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 14466 PWs) bands (ev): -40.8738 -40.8738 -40.7767 -40.7767 -40.7277 -40.7277 -40.6694 -40.6694 -40.6190 -40.6190 -40.5151 -40.5151 -20.6181 -20.6181 -20.1313 -20.1312 -19.8555 -19.8545 -19.8027 -19.8017 -19.6784 -19.6782 -19.6774 -19.6771 -19.3520 -19.3496 -19.3485 -19.3482 -19.3021 -19.3005 -19.2963 -19.2937 -19.2904 -19.2893 -19.2120 -19.2115 -19.1768 -19.1736 -19.1334 -19.1332 -19.1188 -19.1154 -19.0809 -19.0802 -19.0013 -19.0009 -18.6307 -18.6307 4.2296 4.2296 4.6913 4.6916 4.7200 4.7203 5.0698 5.0698 5.3894 5.3902 5.3990 5.3995 5.6236 5.6253 5.6504 5.6517 5.9137 5.9154 5.9236 5.9245 6.1191 6.1194 6.1886 6.1913 6.2562 6.2570 6.4858 6.4861 6.5077 6.5116 6.5338 6.5395 6.5490 6.5525 6.5635 6.5664 6.6048 6.6084 6.6146 6.6223 6.6507 6.6570 6.6658 6.6717 6.7332 6.7360 6.7530 6.7544 6.7940 6.7978 6.8236 6.8286 6.8458 6.8535 6.8676 6.8707 6.8786 6.8957 6.9150 6.9213 6.9366 6.9440 7.0038 7.0174 7.0222 7.0283 7.0770 7.0872 7.1174 7.1305 7.1426 7.1601 7.1723 7.1847 7.2419 7.2449 7.2921 7.3042 7.3093 7.3227 7.3322 7.3413 7.3606 7.3645 7.3829 7.3845 7.4384 7.4516 7.4659 7.4792 7.4844 7.5016 7.5294 7.5453 7.5522 7.5541 7.6062 7.6087 7.6202 7.6292 7.6418 7.6473 7.6862 7.6965 7.7394 7.7527 7.7576 7.7692 7.8138 7.8196 7.8819 7.8931 7.9076 7.9165 7.9185 7.9358 7.9464 7.9609 7.9684 7.9724 7.9899 7.9936 8.0099 8.0192 8.0624 8.0680 8.1070 8.1122 8.1344 8.1443 8.1522 8.1576 8.2418 8.2481 8.2652 8.2676 8.2968 8.3019 8.3838 8.3938 8.4887 8.4943 8.6784 8.6847 8.7291 8.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9945 0.9917 0.5502 0.3494 0.1556 0.0877 0.0767 0.0227 0.0105 0.0037 0.0021 0.0016 0.0004 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1018 ( 14485 PWs) bands (ev): -40.8738 -40.8738 -40.7767 -40.7767 -40.7277 -40.7277 -40.6694 -40.6694 -40.6190 -40.6190 -40.5151 -40.5151 -20.6181 -20.6181 -20.1313 -20.1312 -19.8556 -19.8545 -19.8027 -19.8017 -19.6784 -19.6782 -19.6774 -19.6771 -19.3521 -19.3496 -19.3485 -19.3483 -19.3021 -19.3005 -19.2963 -19.2937 -19.2904 -19.2893 -19.2120 -19.2115 -19.1769 -19.1736 -19.1334 -19.1332 -19.1188 -19.1154 -19.0809 -19.0802 -19.0013 -19.0010 -18.6307 -18.6306 4.2856 4.2856 4.4495 4.4495 5.0224 5.0224 5.1097 5.1097 5.2284 5.2285 5.3557 5.3559 5.6040 5.6045 5.7250 5.7254 5.8979 5.9003 5.9215 5.9230 6.1333 6.1345 6.1737 6.1753 6.2568 6.2597 6.4843 6.4858 6.4995 6.5055 6.5342 6.5409 6.5493 6.5551 6.5656 6.5743 6.6006 6.6066 6.6223 6.6282 6.6480 6.6530 6.6861 6.6908 6.7163 6.7196 6.7570 6.7633 6.7926 6.7966 6.8231 6.8301 6.8396 6.8455 6.8709 6.8769 6.8926 6.9046 6.9187 6.9239 6.9375 6.9414 6.9918 7.0048 7.0187 7.0315 7.0771 7.0849 7.1265 7.1356 7.1457 7.1558 7.1725 7.1864 7.2366 7.2454 7.2801 7.2865 7.2980 7.3044 7.3297 7.3471 7.3657 7.3766 7.3790 7.3933 7.4308 7.4393 7.4572 7.4683 7.4795 7.4994 7.5357 7.5493 7.5617 7.5715 7.5921 7.6033 7.6174 7.6219 7.6733 7.6789 7.7076 7.7111 7.7380 7.7492 7.7873 7.7918 7.8132 7.8202 7.8669 7.8706 7.9029 7.9083 7.9220 7.9337 7.9422 7.9494 7.9587 7.9681 7.9943 7.9996 8.0199 8.0253 8.0518 8.0610 8.1028 8.1077 8.1392 8.1446 8.1542 8.1573 8.2444 8.2486 8.2632 8.2671 8.2904 8.2960 8.3974 8.4066 8.5281 8.5353 8.6705 8.6807 8.7198 8.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9989 0.9948 0.9913 0.7859 0.7378 0.2066 0.1493 0.0604 0.0265 0.0143 0.0085 0.0043 0.0022 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 14493 PWs) bands (ev): -40.8346 -40.8346 -40.8346 -40.8346 -40.7277 -40.7277 -40.6694 -40.6694 -40.5577 -40.5577 -40.5576 -40.5576 -20.4210 -20.4210 -20.4209 -20.4209 -19.8558 -19.8543 -19.8029 -19.8015 -19.6652 -19.6652 -19.6648 -19.6648 -19.3526 -19.3491 -19.3238 -19.3237 -19.3230 -19.3230 -19.2969 -19.2932 -19.2587 -19.2586 -19.2583 -19.2583 -19.1776 -19.1730 -19.1194 -19.1146 -19.0340 -19.0339 -19.0334 -19.0333 -18.8498 -18.8497 -18.8497 -18.8496 4.1183 4.1183 4.5956 4.5959 4.6221 4.6223 5.5705 5.5719 5.5728 5.5749 5.6539 5.6556 5.6744 5.6745 5.7414 5.7450 5.8212 5.8221 5.8463 5.8469 5.8498 5.8539 6.0193 6.0222 6.3654 6.3669 6.4219 6.4237 6.4971 6.5016 6.5169 6.5172 6.5588 6.5699 6.5722 6.5746 6.5805 6.5810 6.5811 6.5919 6.6226 6.6236 6.6594 6.6598 6.7250 6.7268 6.7279 6.7358 6.7465 6.7525 6.8107 6.8160 6.8228 6.8284 6.8926 6.8990 6.9112 6.9122 6.9199 6.9340 6.9462 6.9522 6.9640 6.9654 6.9862 6.9865 7.0530 7.0536 7.0817 7.0953 7.1122 7.1142 7.1311 7.1515 7.2663 7.2672 7.3116 7.3190 7.3306 7.3317 7.3838 7.3881 7.4221 7.4328 7.4468 7.4484 7.4699 7.4738 7.4760 7.4947 7.5079 7.5098 7.5142 7.5160 7.5436 7.5513 7.5634 7.5875 7.6248 7.6327 7.6529 7.6653 7.6733 7.6757 7.6764 7.6963 7.7111 7.7298 7.7956 7.8012 7.8042 7.8090 7.8846 7.8866 7.9250 7.9257 7.9387 7.9460 7.9559 7.9562 7.9666 7.9675 8.0356 8.0409 8.0784 8.0798 8.1021 8.1027 8.1081 8.1113 8.1932 8.1943 8.2294 8.2368 8.3279 8.3404 8.3421 8.3429 8.3891 8.4020 8.5043 8.5138 8.7861 8.7990 8.8389 8.8431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9978 0.9973 0.9961 0.4996 0.4646 0.0488 0.0465 0.0184 0.0109 0.0053 0.0052 0.0024 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1018 ( 14494 PWs) bands (ev): -40.8346 -40.8346 -40.8346 -40.8346 -40.7277 -40.7277 -40.6694 -40.6694 -40.5577 -40.5577 -40.5576 -40.5576 -20.4210 -20.4210 -20.4209 -20.4209 -19.8558 -19.8543 -19.8029 -19.8015 -19.6652 -19.6652 -19.6648 -19.6648 -19.3526 -19.3491 -19.3237 -19.3237 -19.3230 -19.3230 -19.2969 -19.2932 -19.2587 -19.2586 -19.2583 -19.2583 -19.1776 -19.1730 -19.1194 -19.1146 -19.0340 -19.0339 -19.0334 -19.0333 -18.8498 -18.8497 -18.8497 -18.8496 4.1757 4.1757 4.3443 4.3443 4.9415 4.9415 5.2915 5.2916 5.6343 5.6350 5.6756 5.6763 5.7068 5.7078 5.7508 5.7518 5.8083 5.8099 5.8553 5.8568 5.9081 5.9101 5.9904 5.9913 6.3691 6.3696 6.4054 6.4092 6.5036 6.5075 6.5276 6.5373 6.5541 6.5626 6.5680 6.5711 6.5758 6.5824 6.5880 6.6030 6.6125 6.6136 6.6749 6.6861 6.7090 6.7117 6.7264 6.7317 6.7499 6.7568 6.7938 6.7968 6.8630 6.8671 6.8922 6.9008 6.9035 6.9084 6.9138 6.9202 6.9359 6.9462 6.9628 6.9723 6.9859 6.9891 7.0624 7.0642 7.0963 7.1040 7.1185 7.1287 7.1336 7.1506 7.2406 7.2584 7.2841 7.2995 7.3145 7.3183 7.3523 7.3660 7.3891 7.4023 7.4556 7.4572 7.4756 7.4867 7.4943 7.4984 7.5021 7.5105 7.5240 7.5377 7.5507 7.5546 7.6056 7.6212 7.6284 7.6384 7.6492 7.6577 7.6668 7.6814 7.6875 7.6967 7.7063 7.7106 7.7688 7.7820 7.8249 7.8336 7.8924 7.8940 7.9186 7.9214 7.9302 7.9386 7.9456 7.9492 7.9687 7.9721 8.0315 8.0356 8.0731 8.0756 8.1287 8.1366 8.1523 8.1555 8.1944 8.1975 8.2258 8.2325 8.3355 8.3364 8.3665 8.3776 8.3974 8.4073 8.4969 8.5083 8.7192 8.7306 8.7981 8.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9877 0.9771 0.3616 0.3350 0.0759 0.0630 0.0339 0.0186 0.0112 0.0086 0.0021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 14508 PWs) bands (ev): -40.8345 -40.8345 -40.7764 -40.7764 -40.7764 -40.7764 -40.6191 -40.6191 -40.6191 -40.6191 -40.5576 -40.5576 -20.4216 -20.4216 -20.1323 -20.1322 -20.1322 -20.1321 -19.6787 -19.6787 -19.6784 -19.6783 -19.6663 -19.6658 -19.3477 -19.3477 -19.3475 -19.3474 -19.3235 -19.3226 -19.2599 -19.2595 -19.2145 -19.2144 -19.2129 -19.2129 -19.1337 -19.1336 -19.1334 -19.1333 -19.0804 -19.0803 -19.0787 -19.0787 -19.0337 -19.0328 -18.8498 -18.8498 4.8640 4.8641 4.9389 4.9391 5.2308 5.2309 5.2716 5.2720 5.2884 5.2886 5.3094 5.3100 5.6267 5.6267 5.7347 5.7374 5.7758 5.7758 5.8104 5.8135 5.8364 5.8367 5.9076 5.9085 6.3637 6.3655 6.4539 6.4545 6.4775 6.4777 6.5060 6.5068 6.5175 6.5190 6.5322 6.5375 6.5699 6.5771 6.5969 6.5981 6.6259 6.6378 6.6494 6.6564 6.6812 6.6849 6.7117 6.7137 6.7818 6.7826 6.8250 6.8274 6.8296 6.8333 6.8354 6.8418 6.8627 6.8677 6.8803 6.9073 6.9367 6.9487 6.9674 6.9790 7.0367 7.0422 7.0683 7.0735 7.1121 7.1158 7.1272 7.1352 7.2079 7.2299 7.2314 7.2381 7.2851 7.2880 7.3142 7.3214 7.3643 7.3697 7.3766 7.3797 7.4085 7.4217 7.4610 7.4628 7.4793 7.4838 7.5035 7.5190 7.5388 7.5449 7.5563 7.5582 7.5860 7.5964 7.6102 7.6125 7.6208 7.6209 7.6461 7.6493 7.7318 7.7403 7.7544 7.7664 7.7894 7.8028 7.8074 7.8107 7.8666 7.8713 7.8944 7.8972 7.9106 7.9121 7.9447 7.9453 7.9520 7.9558 7.9628 7.9649 7.9763 7.9855 8.0523 8.0534 8.1799 8.1814 8.2009 8.2040 8.2186 8.2276 8.2390 8.2464 8.3286 8.3335 8.3355 8.3440 8.5380 8.5409 8.6563 8.6626 8.7624 8.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9991 0.9976 0.9966 0.9957 0.7903 0.7274 0.3275 0.2838 0.1291 0.1173 0.0120 0.0114 0.0070 0.0053 0.0032 0.0027 0.0012 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 0.0000 0.0000 k = 0.2500 0.5774 0.1018 ( 14485 PWs) bands (ev): -40.8345 -40.8345 -40.7764 -40.7764 -40.7764 -40.7764 -40.6191 -40.6191 -40.6191 -40.6191 -40.5576 -40.5576 -20.4216 -20.4216 -20.1322 -20.1322 -20.1322 -20.1321 -19.6787 -19.6787 -19.6784 -19.6783 -19.6663 -19.6658 -19.3477 -19.3477 -19.3475 -19.3474 -19.3235 -19.3226 -19.2599 -19.2595 -19.2145 -19.2144 -19.2129 -19.2128 -19.1337 -19.1336 -19.1334 -19.1333 -19.0804 -19.0803 -19.0787 -19.0787 -19.0336 -19.0328 -18.8498 -18.8497 4.9098 4.9100 4.9783 4.9785 5.0547 5.0551 5.1099 5.1103 5.4836 5.4839 5.5014 5.5019 5.6368 5.6371 5.6895 5.6908 5.7004 5.7031 5.7451 5.7474 5.8738 5.8751 5.9085 5.9100 6.3521 6.3549 6.4535 6.4559 6.4644 6.4742 6.5008 6.5050 6.5174 6.5234 6.5288 6.5334 6.5922 6.5947 6.6058 6.6193 6.6252 6.6356 6.6397 6.6477 6.6806 6.6822 6.7259 6.7271 6.7903 6.7915 6.8106 6.8163 6.8218 6.8235 6.8448 6.8470 6.8490 6.8529 6.8906 6.9191 6.9305 6.9363 6.9699 6.9948 7.0157 7.0452 7.0709 7.0899 7.0985 7.1065 7.1346 7.1412 7.1930 7.1973 7.2389 7.2544 7.2803 7.2955 7.3243 7.3421 7.3552 7.3702 7.3813 7.3845 7.3919 7.4023 7.4605 7.4691 7.4721 7.4794 7.5131 7.5284 7.5413 7.5512 7.5563 7.5641 7.5908 7.5945 7.6039 7.6117 7.6292 7.6322 7.6425 7.6432 7.6856 7.6950 7.7552 7.7743 7.7903 7.8086 7.8196 7.8251 7.8562 7.8692 7.8851 7.8913 7.9080 7.9131 7.9310 7.9363 7.9446 7.9535 7.9543 7.9589 7.9695 7.9788 8.1247 8.1307 8.1916 8.1962 8.2114 8.2127 8.2364 8.2400 8.2497 8.2571 8.3132 8.3214 8.3909 8.3931 8.4419 8.4447 8.6697 8.6732 8.7799 8.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0722 0.0000 ( 14529 PWs) bands (ev): -40.8887 -40.8887 -40.8751 -40.8751 -40.8750 -40.8750 -40.5152 -40.5152 -40.5152 -40.5152 -40.5002 -40.5002 -20.6825 -20.6824 -20.6131 -20.6131 -20.6129 -20.6129 -19.6773 -19.6773 -19.6708 -19.6706 -19.6703 -19.6701 -19.3020 -19.3020 -19.3017 -19.3017 -19.2958 -19.2956 -19.2906 -19.2904 -19.2823 -19.2818 -19.2813 -19.2809 -19.0031 -19.0030 -19.0027 -19.0026 -18.9909 -18.9909 -18.6296 -18.6296 -18.6295 -18.6295 -18.5492 -18.5492 2.6607 2.6607 3.2518 3.2518 3.2546 3.2547 4.8117 4.8120 4.8141 4.8144 5.6593 5.6595 5.6609 5.6616 5.7153 5.7156 5.9663 5.9666 6.0669 6.0683 6.1719 6.1724 6.2160 6.2187 6.3335 6.3400 6.3528 6.3569 6.3963 6.3981 6.4670 6.4704 6.4887 6.4949 6.6105 6.6138 6.6186 6.6344 6.6844 6.6858 6.7532 6.7551 6.8298 6.8302 6.8587 6.8677 6.8731 6.8838 6.9151 6.9188 6.9444 6.9448 6.9739 6.9868 6.9933 6.9954 6.9978 6.9979 7.0741 7.0757 7.0968 7.0988 7.1061 7.1099 7.1202 7.1211 7.1720 7.1739 7.1785 7.1846 7.1905 7.1982 7.2056 7.2172 7.2286 7.2472 7.2967 7.3133 7.3434 7.3477 7.3552 7.3573 7.3968 7.4044 7.4074 7.4148 7.4278 7.4301 7.4329 7.4633 7.5438 7.5522 7.5692 7.5696 7.5821 7.5938 7.6050 7.6066 7.6721 7.6721 7.6769 7.6852 7.6959 7.6990 7.7018 7.7025 7.7412 7.7443 7.7763 7.7779 7.7876 7.7945 7.8174 7.8196 7.8492 7.8732 7.9053 7.9080 7.9246 7.9291 7.9860 7.9895 7.9985 8.0174 8.0414 8.0559 8.0721 8.0725 8.1248 8.1280 8.1502 8.1584 8.4383 8.4404 8.4657 8.4675 8.6504 8.6534 8.7277 8.7291 8.8712 8.8734 8.8857 8.8865 8.9005 8.9006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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(ev): -40.8887 -40.8887 -40.8751 -40.8751 -40.8750 -40.8750 -40.5152 -40.5152 -40.5152 -40.5152 -40.5002 -40.5002 -20.6825 -20.6825 -20.6130 -20.6130 -20.6129 -20.6129 -19.6773 -19.6772 -19.6708 -19.6706 -19.6704 -19.6701 -19.3020 -19.3020 -19.3017 -19.3017 -19.2958 -19.2956 -19.2906 -19.2904 -19.2822 -19.2818 -19.2813 -19.2809 -19.0030 -19.0030 -19.0027 -19.0026 -18.9909 -18.9909 -18.6296 -18.6296 -18.6295 -18.6295 -18.5492 -18.5492 2.7288 2.7288 2.9299 2.9299 3.6643 3.6643 4.2763 4.2763 5.3408 5.3408 5.6332 5.6335 5.6678 5.6680 5.7109 5.7123 5.8413 5.8424 6.0680 6.0688 6.1621 6.1638 6.2034 6.2075 6.3088 6.3181 6.3516 6.3583 6.4113 6.4207 6.4484 6.4559 6.5414 6.5461 6.5985 6.6030 6.6573 6.6705 6.6725 6.6788 6.7493 6.7496 6.8217 6.8292 6.8427 6.8494 6.8666 6.8758 6.9113 6.9161 6.9221 6.9306 6.9788 6.9902 6.9954 7.0049 7.0085 7.0111 7.0620 7.0688 7.0761 7.0866 7.1034 7.1161 7.1190 7.1362 7.1468 7.1592 7.1714 7.1791 7.1903 7.1949 7.2048 7.2137 7.2332 7.2517 7.3230 7.3334 7.3512 7.3572 7.3660 7.3770 7.3882 7.3933 7.4194 7.4415 7.4557 7.4659 7.4720 7.4785 7.5339 7.5411 7.5542 7.5656 7.5888 7.5977 7.6138 7.6290 7.6541 7.6643 7.6679 7.6786 7.6801 7.6850 7.6896 7.6994 7.7128 7.7182 7.7707 7.7725 7.7955 7.8008 7.8221 7.8232 7.8666 7.8775 7.8830 7.9059 7.9179 7.9476 7.9580 7.9773 8.0094 8.0220 8.0397 8.0542 8.0885 8.0951 8.1176 8.1324 8.1376 8.1461 8.3089 8.3096 8.6011 8.6060 8.6881 8.6923 8.7300 8.7307 8.8047 8.8072 8.8897 8.8911 8.9585 8.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9986 0.9979 0.9900 0.9892 0.7897 0.6281 0.5296 0.1726 0.0799 0.0097 0.0045 0.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1443 0.0000 ( 14479 PWs) bands (ev): -40.8882 -40.8882 -40.8355 -40.8355 -40.8355 -40.8355 -40.5576 -40.5576 -40.5576 -40.5576 -40.5001 -40.5001 -20.6845 -20.6845 -20.4176 -20.4175 -20.4174 -20.4174 -19.6804 -19.6803 -19.6602 -19.6599 -19.6598 -19.6595 -19.3249 -19.3248 -19.3248 -19.3248 -19.2988 -19.2985 -19.2909 -19.2906 -19.2530 -19.2526 -19.2520 -19.2516 -19.0359 -19.0359 -19.0352 -19.0352 -18.9904 -18.9904 -18.8493 -18.8492 -18.8492 -18.8491 -18.5497 -18.5497 3.0815 3.0815 3.6481 3.6483 3.6600 3.6602 5.0784 5.0792 5.0825 5.0833 5.7461 5.7462 5.7845 5.7857 5.8897 5.8942 5.8999 5.9002 5.9660 5.9686 6.2058 6.2111 6.2518 6.2550 6.3046 6.3093 6.3354 6.3387 6.3586 6.3628 6.4574 6.4588 6.5373 6.5400 6.5743 6.5809 6.6197 6.6261 6.7099 6.7109 6.7403 6.7539 6.7643 6.7792 6.8228 6.8316 6.8347 6.8428 6.8808 6.8952 6.9003 6.9066 6.9084 6.9120 6.9233 6.9343 6.9687 6.9743 7.0092 7.0096 7.0228 7.0369 7.0535 7.0570 7.0717 7.0804 7.0926 7.0990 7.1200 7.1397 7.1561 7.1662 7.1923 7.1948 7.2805 7.2937 7.3131 7.3370 7.3449 7.3529 7.3543 7.3664 7.3938 7.4087 7.4155 7.4229 7.4286 7.4312 7.4419 7.4582 7.4698 7.4781 7.4926 7.5059 7.5135 7.5226 7.6149 7.6358 7.6564 7.6665 7.6667 7.6702 7.7280 7.7453 7.7693 7.7794 7.7900 7.7940 7.8063 7.8102 7.8188 7.8258 7.8512 7.8544 7.8675 7.8708 7.8820 7.8861 7.8980 7.9038 7.9589 7.9733 7.9859 7.9916 8.0225 8.0334 8.0574 8.0587 8.0975 8.1037 8.2399 8.2472 8.4466 8.4477 8.5491 8.5495 8.7176 8.7205 8.8163 8.8175 8.8442 8.8485 8.9203 8.9214 8.9483 8.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.9990 0.9987 0.9968 0.9958 0.9921 0.9869 0.9213 0.9023 0.7783 0.7340 0.5473 0.4722 0.2730 0.1963 0.0042 0.0015 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1443 0.1018 ( 14488 PWs) bands (ev): -40.8882 -40.8882 -40.8355 -40.8355 -40.8355 -40.8355 -40.5576 -40.5576 -40.5576 -40.5576 -40.5001 -40.5001 -20.6846 -20.6845 -20.4176 -20.4176 -20.4174 -20.4174 -19.6804 -19.6803 -19.6601 -19.6599 -19.6598 -19.6595 -19.3249 -19.3248 -19.3248 -19.3248 -19.2988 -19.2985 -19.2909 -19.2906 -19.2529 -19.2526 -19.2520 -19.2516 -19.0359 -19.0359 -19.0353 -19.0352 -18.9904 -18.9904 -18.8492 -18.8492 -18.8492 -18.8491 -18.5497 -18.5497 3.1474 3.1474 3.3420 3.3420 4.0554 4.0554 4.5899 4.5900 5.5228 5.5229 5.7343 5.7348 5.7915 5.7933 5.8460 5.8472 5.8877 5.8893 5.9319 5.9333 6.1962 6.2013 6.2614 6.2665 6.2993 6.3029 6.3187 6.3211 6.3457 6.3483 6.4772 6.4786 6.5551 6.5577 6.6090 6.6135 6.6212 6.6249 6.6819 6.6862 6.7219 6.7349 6.7573 6.7679 6.8288 6.8453 6.8497 6.8517 6.8730 6.8820 6.8870 6.8899 6.9096 6.9174 6.9340 6.9461 6.9803 6.9839 6.9991 7.0042 7.0162 7.0275 7.0480 7.0533 7.0576 7.0670 7.0844 7.0940 7.1390 7.1472 7.1781 7.1840 7.1973 7.2058 7.2939 7.3028 7.3126 7.3259 7.3405 7.3450 7.3538 7.3626 7.3955 7.3980 7.4094 7.4122 7.4374 7.4402 7.4492 7.4598 7.4739 7.4799 7.4878 7.5021 7.5085 7.5264 7.6161 7.6250 7.6399 7.6498 7.6810 7.6873 7.7441 7.7542 7.7642 7.7749 7.7815 7.7932 7.8107 7.8139 7.8217 7.8281 7.8424 7.8490 7.8598 7.8737 7.8891 7.8949 7.9027 7.9142 7.9364 7.9389 7.9972 8.0139 8.0211 8.0361 8.0838 8.0947 8.0998 8.1039 8.2137 8.2196 8.4138 8.4168 8.5251 8.5261 8.7416 8.7445 8.7905 8.7963 8.8509 8.8516 8.8997 8.9058 8.9830 8.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9995 0.9988 0.9957 0.9945 0.9903 0.9846 0.9570 0.9321 0.8615 0.6903 0.4189 0.3193 0.2097 0.1022 0.0218 0.0181 0.0003 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 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2165 0.0000 ( 14480 PWs) bands (ev): -40.8877 -40.8877 -40.7770 -40.7770 -40.7770 -40.7770 -40.6189 -40.6189 -40.6188 -40.6188 -40.5000 -40.5000 -20.6866 -20.6866 -20.1300 -20.1300 -20.1299 -20.1298 -19.6835 -19.6835 -19.6756 -19.6756 -19.6754 -19.6752 -19.3497 -19.3496 -19.3495 -19.3494 -19.3020 -19.3019 -19.2907 -19.2905 -19.2099 -19.2096 -19.2088 -19.2085 -19.1330 -19.1330 -19.1329 -19.1327 -19.0825 -19.0824 -19.0816 -19.0814 -18.9899 -18.9899 -18.5503 -18.5503 3.7404 3.7404 4.2540 4.2543 4.2797 4.2800 5.3442 5.3442 5.4206 5.4213 5.4356 5.4365 5.6111 5.6118 5.6379 5.6392 5.9351 5.9381 5.9977 5.9992 6.1542 6.1556 6.2431 6.2437 6.2947 6.2985 6.4418 6.4442 6.4855 6.4948 6.5007 6.5091 6.5350 6.5368 6.5823 6.5826 6.5922 6.5941 6.6027 6.6185 6.6536 6.6539 6.6817 6.6981 6.7490 6.7497 6.8190 6.8234 6.8491 6.8637 6.8721 6.8812 6.8876 6.8935 6.9051 6.9089 6.9162 6.9318 6.9808 6.9845 6.9959 7.0008 7.0051 7.0135 7.0669 7.0776 7.0833 7.0916 7.1093 7.1120 7.1735 7.1737 7.1935 7.1948 7.2311 7.2511 7.2714 7.2719 7.2817 7.2839 7.3004 7.3031 7.3398 7.3525 7.3769 7.3776 7.4533 7.4640 7.4826 7.4830 7.4983 7.5124 7.5218 7.5288 7.5735 7.5800 7.5883 7.6144 7.6454 7.6541 7.6720 7.6871 7.7030 7.7052 7.7199 7.7219 7.7915 7.7937 7.8038 7.8128 7.8590 7.8766 7.9077 7.9175 7.9223 7.9237 7.9276 7.9350 7.9506 7.9613 7.9670 7.9711 7.9750 7.9885 8.0534 8.0596 8.0681 8.0729 8.1187 8.1223 8.1897 8.1907 8.3739 8.3745 8.3832 8.3832 8.5160 8.5197 8.5219 8.5325 8.5847 8.6005 8.6535 8.6635 8.7312 8.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9987 0.9974 0.9949 0.8683 0.6433 0.1546 0.0819 0.0589 0.0536 0.0406 0.0240 0.0078 0.0035 0.0023 0.0017 0.0013 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 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2165 0.1018 ( 14480 PWs) bands (ev): -40.8877 -40.8877 -40.7770 -40.7770 -40.7770 -40.7770 -40.6189 -40.6189 -40.6188 -40.6188 -40.5000 -40.5000 -20.6866 -20.6866 -20.1300 -20.1299 -20.1299 -20.1298 -19.6836 -19.6835 -19.6756 -19.6756 -19.6754 -19.6752 -19.3497 -19.3496 -19.3495 -19.3494 -19.3020 -19.3019 -19.2907 -19.2905 -19.2099 -19.2096 -19.2088 -19.2085 -19.1330 -19.1330 -19.1329 -19.1327 -19.0825 -19.0824 -19.0816 -19.0814 -18.9899 -18.9899 -18.5503 -18.5502 3.8014 3.8014 3.9813 3.9814 4.6323 4.6323 5.0501 5.0501 5.3897 5.3898 5.4751 5.4751 5.6918 5.6928 5.7536 5.7545 5.9150 5.9168 5.9684 5.9694 6.1549 6.1563 6.2429 6.2437 6.2919 6.2953 6.4267 6.4272 6.4851 6.4862 6.4984 6.5026 6.5538 6.5605 6.5908 6.5951 6.6017 6.6100 6.6141 6.6181 6.6567 6.6603 6.6868 6.7016 6.7277 6.7291 6.7754 6.7772 6.8618 6.8639 6.8864 6.8911 6.8946 6.8961 6.9113 6.9167 6.9379 6.9469 6.9658 6.9698 6.9920 6.9977 7.0140 7.0217 7.0408 7.0524 7.0843 7.1065 7.1325 7.1365 7.1608 7.1780 7.1903 7.2053 7.2470 7.2577 7.2693 7.2707 7.2764 7.2908 7.2954 7.3085 7.3342 7.3455 7.3682 7.3782 7.4395 7.4492 7.4585 7.4663 7.5076 7.5116 7.5372 7.5396 7.5720 7.5814 7.6025 7.6135 7.6168 7.6237 7.6666 7.6685 7.7335 7.7355 7.7654 7.7759 7.7939 7.8031 7.8094 7.8169 7.8480 7.8601 7.8858 7.8884 7.8995 7.9029 7.9281 7.9353 7.9449 7.9524 7.9746 7.9863 8.0061 8.0079 8.0613 8.0641 8.0683 8.0733 8.1104 8.1131 8.2350 8.2390 8.3486 8.3504 8.3672 8.3679 8.4612 8.4640 8.5380 8.5416 8.5687 8.5807 8.6738 8.6756 8.8076 8.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9987 0.9975 0.9961 0.9932 0.9364 0.8584 0.4791 0.4315 0.2506 0.2069 0.0392 0.0235 0.0118 0.0068 0.0013 0.0006 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 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887-0.0000 ( 14456 PWs) bands (ev): -40.8875 -40.8875 -40.7278 -40.7278 -40.7277 -40.7277 -40.6694 -40.6694 -40.6692 -40.6692 -40.5000 -40.5000 -20.6874 -20.6874 -19.8551 -19.8551 -19.8550 -19.8550 -19.8022 -19.8022 -19.8021 -19.8021 -19.6849 -19.6849 -19.3509 -19.3509 -19.3507 -19.3507 -19.3034 -19.3034 -19.2950 -19.2950 -19.2948 -19.2948 -19.2904 -19.2904 -19.1753 -19.1753 -19.1751 -19.1751 -19.1172 -19.1172 -19.1170 -19.1170 -18.9896 -18.9896 -18.5505 -18.5505 4.5090 4.5090 4.6061 4.6061 4.9286 4.9286 5.0050 5.0050 5.0140 5.0140 5.0191 5.0191 5.6620 5.6620 5.6810 5.6810 5.8474 5.8474 5.9345 5.9345 6.1261 6.1261 6.2854 6.2854 6.3093 6.3093 6.5136 6.5136 6.5247 6.5247 6.5403 6.5403 6.5626 6.5626 6.6022 6.6022 6.6152 6.6152 6.6363 6.6363 6.6946 6.6946 6.7045 6.7045 6.7100 6.7100 6.7475 6.7475 6.7609 6.7609 6.7888 6.7888 6.8710 6.8710 6.8976 6.8976 6.9202 6.9202 6.9740 6.9740 6.9766 6.9766 7.0108 7.0108 7.0474 7.0474 7.0850 7.0850 7.1464 7.1464 7.1819 7.1819 7.2325 7.2325 7.2580 7.2580 7.2797 7.2797 7.2814 7.2814 7.3060 7.3060 7.3322 7.3322 7.3723 7.3723 7.4099 7.4099 7.4740 7.4740 7.5031 7.5031 7.5316 7.5316 7.5415 7.5415 7.5731 7.5731 7.6375 7.6375 7.6678 7.6678 7.6986 7.6986 7.7065 7.7065 7.8048 7.8048 7.8185 7.8185 7.8797 7.8797 7.8829 7.8829 7.9757 7.9757 7.9925 7.9925 8.0082 8.0082 8.0385 8.0385 8.0448 8.0448 8.0519 8.0519 8.1127 8.1127 8.1503 8.1503 8.1615 8.1615 8.1778 8.1778 8.2300 8.2300 8.3184 8.3184 8.3852 8.3852 8.4799 8.4799 8.5065 8.5065 8.7031 8.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9923 0.9923 0.5892 0.5892 0.5314 0.5314 0.0012 0.0012 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887 0.1018 ( 14476 PWs) bands (ev): -40.8875 -40.8875 -40.7278 -40.7278 -40.7277 -40.7277 -40.6694 -40.6694 -40.6692 -40.6692 -40.5000 -40.5000 -20.6874 -20.6874 -19.8551 -19.8551 -19.8550 -19.8550 -19.8022 -19.8022 -19.8021 -19.8021 -19.6849 -19.6849 -19.3509 -19.3509 -19.3507 -19.3507 -19.3034 -19.3034 -19.2950 -19.2950 -19.2948 -19.2948 -19.2904 -19.2904 -19.1754 -19.1754 -19.1751 -19.1751 -19.1172 -19.1172 -19.1170 -19.1170 -18.9896 -18.9896 -18.5505 -18.5505 4.5604 4.5605 4.6473 4.6474 4.7255 4.7257 4.8111 4.8113 5.2549 5.2550 5.2681 5.2682 5.5405 5.5407 5.5456 5.5458 5.8956 5.8959 5.9301 5.9303 6.1413 6.1416 6.2860 6.2860 6.3129 6.3130 6.5098 6.5103 6.5203 6.5209 6.5284 6.5292 6.5679 6.5690 6.6047 6.6051 6.6142 6.6162 6.6575 6.6589 6.6686 6.6700 6.7043 6.7057 6.7111 6.7144 6.7345 6.7371 6.7502 6.7538 6.8392 6.8410 6.8542 6.8559 6.9002 6.9079 6.9349 6.9489 6.9725 6.9743 6.9823 6.9845 7.0087 7.0108 7.0190 7.0235 7.0636 7.0643 7.1434 7.1452 7.1790 7.1846 7.2286 7.2287 7.2511 7.2524 7.2799 7.2808 7.2888 7.2892 7.3168 7.3194 7.3347 7.3373 7.3703 7.3704 7.4197 7.4215 7.4399 7.4475 7.4906 7.4974 7.5120 7.5281 7.5532 7.5574 7.5600 7.5664 7.6081 7.6184 7.6832 7.6841 7.7401 7.7443 7.7599 7.7680 7.8039 7.8042 7.8115 7.8213 7.8608 7.8676 7.8866 7.8893 7.9771 7.9868 7.9916 7.9921 8.0093 8.0194 8.0214 8.0290 8.0391 8.0440 8.0576 8.0622 8.0812 8.0861 8.1596 8.1598 8.1630 8.1655 8.1670 8.1670 8.2366 8.2370 8.2983 8.2986 8.3765 8.3771 8.4993 8.5005 8.5083 8.5087 8.7013 8.7021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9974 0.9973 0.9954 0.9906 0.8523 0.7779 0.4641 0.4141 0.0011 0.0005 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14521 PWs) bands (ev): -40.8747 -40.8747 -40.8747 -40.8747 -40.8357 -40.8357 -40.5576 -40.5576 -40.5152 -40.5152 -40.5152 -40.5152 -20.6146 -20.6146 -20.6144 -20.6144 -20.4168 -20.4168 -19.6729 -19.6728 -19.6726 -19.6724 -19.6590 -19.6586 -19.3252 -19.3251 -19.3019 -19.3019 -19.3013 -19.3013 -19.2847 -19.2845 -19.2838 -19.2835 -19.2516 -19.2504 -19.0365 -19.0355 -19.0025 -19.0024 -19.0023 -19.0023 -18.8491 -18.8491 -18.6300 -18.6299 -18.6299 -18.6299 2.9434 2.9434 3.5187 3.5188 3.5279 3.5280 4.9943 4.9949 4.9984 4.9990 5.7580 5.7583 5.7602 5.7611 5.8385 5.8396 5.9684 5.9686 5.9957 5.9962 6.1102 6.1110 6.2828 6.2840 6.3510 6.3569 6.3725 6.3778 6.3844 6.3883 6.4120 6.4121 6.4884 6.4895 6.6002 6.6023 6.6616 6.6639 6.6668 6.6673 6.7595 6.7672 6.8110 6.8248 6.8265 6.8269 6.8331 6.8411 6.8769 6.8959 6.9005 6.9118 6.9237 6.9350 6.9452 6.9461 6.9686 6.9703 7.0212 7.0327 7.0344 7.0397 7.0593 7.0633 7.0855 7.0982 7.1052 7.1282 7.1288 7.1359 7.1459 7.1610 7.2269 7.2368 7.2857 7.3081 7.3132 7.3211 7.3359 7.3538 7.3798 7.3834 7.3926 7.4026 7.4143 7.4234 7.4384 7.4398 7.4403 7.4660 7.4755 7.4819 7.4954 7.4979 7.5378 7.5528 7.6132 7.6222 7.6575 7.6710 7.6798 7.6819 7.6934 7.7044 7.7555 7.7639 7.7750 7.7808 7.8071 7.8087 7.8154 7.8169 7.8399 7.8433 7.8581 7.8643 7.8860 7.8903 7.9267 7.9358 7.9442 7.9511 7.9811 7.9819 8.0068 8.0298 8.0782 8.0825 8.0987 8.1065 8.2377 8.2475 8.4624 8.4626 8.4680 8.4704 8.7316 8.7332 8.8135 8.8216 8.9049 8.9065 8.9338 8.9430 9.0619 9.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9995 0.9967 0.9962 0.9939 0.9932 0.9639 0.9541 0.8754 0.8168 0.4740 0.3975 0.0434 0.0227 0.0124 0.0075 0.0008 0.0008 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 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1018 ( 14487 PWs) bands (ev): -40.8747 -40.8747 -40.8747 -40.8747 -40.8357 -40.8357 -40.5576 -40.5576 -40.5152 -40.5152 -40.5152 -40.5152 -20.6146 -20.6145 -20.6144 -20.6144 -20.4168 -20.4167 -19.6729 -19.6728 -19.6725 -19.6724 -19.6590 -19.6586 -19.3252 -19.3250 -19.3019 -19.3019 -19.3013 -19.3013 -19.2847 -19.2845 -19.2838 -19.2835 -19.2516 -19.2504 -19.0364 -19.0354 -19.0024 -19.0024 -19.0023 -19.0023 -18.8491 -18.8491 -18.6300 -18.6299 -18.6299 -18.6299 3.0101 3.0101 3.2071 3.2071 3.9289 3.9289 4.4882 4.4882 5.4708 5.4709 5.7307 5.7311 5.7824 5.7835 5.8111 5.8120 5.8847 5.8862 5.9973 5.9976 6.1093 6.1096 6.2803 6.2811 6.3133 6.3138 6.3556 6.3619 6.3735 6.3761 6.4729 6.4749 6.5217 6.5257 6.5866 6.5952 6.6525 6.6581 6.6643 6.6757 6.7643 6.7720 6.7969 6.8013 6.8143 6.8248 6.8531 6.8653 6.8740 6.8818 6.8880 6.9066 6.9302 6.9390 6.9424 6.9456 6.9686 6.9703 6.9882 6.9968 7.0538 7.0586 7.0634 7.0684 7.0816 7.0914 7.1062 7.1150 7.1266 7.1337 7.1514 7.1661 7.2448 7.2532 7.2763 7.2838 7.3216 7.3370 7.3477 7.3534 7.3867 7.3928 7.4096 7.4124 7.4249 7.4282 7.4393 7.4412 7.4500 7.4607 7.4766 7.4791 7.4829 7.4935 7.5304 7.5398 7.5861 7.6043 7.6502 7.6589 7.6854 7.6899 7.7354 7.7397 7.7519 7.7660 7.7726 7.7787 7.7926 7.7984 7.8137 7.8235 7.8353 7.8403 7.8555 7.8739 7.8821 7.8938 7.9041 7.9111 7.9423 7.9485 7.9915 7.9972 8.0213 8.0414 8.0909 8.1004 8.1049 8.1080 8.1974 8.2025 8.4054 8.4083 8.5138 8.5171 8.7331 8.7347 8.8211 8.8276 8.8613 8.8654 8.9913 8.9988 9.0919 9.0926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9997 0.9996 0.9988 0.9982 0.9946 0.9889 0.9741 0.9631 0.8946 0.6870 0.5463 0.3379 0.1928 0.1248 0.0143 0.0090 0.0004 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2887-0.0000 ( 14464 PWs) bands (ev): -40.8742 -40.8742 -40.8351 -40.8351 -40.7773 -40.7773 -40.6188 -40.6188 -40.5576 -40.5576 -40.5152 -40.5152 -20.6166 -20.6166 -20.4192 -20.4192 -20.1290 -20.1289 -19.6760 -19.6759 -19.6744 -19.6741 -19.6624 -19.6623 -19.3505 -19.3503 -19.3242 -19.3239 -19.3019 -19.3007 -19.2881 -19.2871 -19.2556 -19.2552 -19.2085 -19.2062 -19.1327 -19.1324 -19.0840 -19.0820 -19.0346 -19.0345 -19.0017 -19.0016 -18.8495 -18.8494 -18.6304 -18.6303 3.4851 3.4851 4.0220 4.0222 4.0426 4.0428 5.3049 5.3058 5.3067 5.3079 5.7010 5.7019 5.8173 5.8223 5.8322 5.8388 5.9426 5.9462 5.9883 5.9910 6.0554 6.0568 6.1812 6.1838 6.3171 6.3201 6.3961 6.3981 6.4442 6.4461 6.4669 6.4768 6.5005 6.5103 6.5907 6.5942 6.6195 6.6212 6.6435 6.6590 6.6890 6.6912 6.7402 6.7558 6.7588 6.7640 6.7872 6.7957 6.8360 6.8435 6.8583 6.8603 6.8886 6.8994 6.9118 6.9169 6.9296 6.9361 6.9508 6.9651 6.9747 6.9854 7.0023 7.0069 7.0364 7.0424 7.0679 7.0737 7.0953 7.1117 7.1572 7.1924 7.2091 7.2308 7.2370 7.2460 7.2773 7.2886 7.3391 7.3533 7.3661 7.3756 7.3790 7.3822 7.3926 7.4015 7.4171 7.4242 7.4700 7.4909 7.4974 7.5035 7.5088 7.5107 7.5390 7.5487 7.5777 7.5824 7.6234 7.6398 7.6532 7.6598 7.6897 7.6921 7.7465 7.7595 7.7879 7.7953 7.8344 7.8501 7.8566 7.8647 7.8775 7.8903 7.9000 7.9046 7.9111 7.9156 7.9277 7.9371 7.9494 7.9558 7.9779 7.9862 8.0426 8.0581 8.0911 8.0982 8.1038 8.1072 8.2768 8.2792 8.4214 8.4228 8.4459 8.4511 8.5274 8.5408 8.6136 8.6201 8.7086 8.7183 8.7988 8.8026 8.8995 8.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9986 0.9758 0.9266 0.8867 0.8123 0.6278 0.3969 0.2436 0.1869 0.1249 0.0930 0.0405 0.0207 0.0085 0.0053 0.0011 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722-0.0000 ( 14464 PWs) bands (ev): -40.8742 -40.8742 -40.8351 -40.8351 -40.7773 -40.7773 -40.6188 -40.6187 -40.5576 -40.5576 -40.5152 -40.5152 -20.6166 -20.6166 -20.4193 -20.4192 -20.1289 -20.1289 -19.6760 -19.6759 -19.6744 -19.6741 -19.6624 -19.6623 -19.3504 -19.3503 -19.3243 -19.3239 -19.3019 -19.3007 -19.2881 -19.2871 -19.2556 -19.2552 -19.2085 -19.2063 -19.1327 -19.1324 -19.0839 -19.0819 -19.0346 -19.0346 -19.0017 -19.0016 -18.8495 -18.8495 -18.6304 -18.6303 3.4851 3.4851 4.0220 4.0222 4.0426 4.0427 5.3049 5.3058 5.3067 5.3079 5.7010 5.7019 5.8173 5.8223 5.8322 5.8388 5.9426 5.9462 5.9883 5.9910 6.0554 6.0568 6.1812 6.1838 6.3171 6.3201 6.3961 6.3981 6.4442 6.4461 6.4669 6.4768 6.5005 6.5103 6.5907 6.5942 6.6195 6.6212 6.6435 6.6590 6.6891 6.6912 6.7402 6.7558 6.7588 6.7640 6.7872 6.7957 6.8360 6.8435 6.8583 6.8603 6.8886 6.8994 6.9118 6.9169 6.9296 6.9361 6.9508 6.9651 6.9747 6.9854 7.0023 7.0069 7.0364 7.0424 7.0679 7.0737 7.0953 7.1117 7.1572 7.1924 7.2091 7.2308 7.2370 7.2459 7.2773 7.2886 7.3391 7.3533 7.3661 7.3756 7.3790 7.3822 7.3926 7.4015 7.4171 7.4242 7.4700 7.4909 7.4974 7.5035 7.5088 7.5107 7.5390 7.5487 7.5777 7.5824 7.6234 7.6398 7.6532 7.6598 7.6897 7.6921 7.7465 7.7595 7.7879 7.7953 7.8344 7.8501 7.8566 7.8647 7.8775 7.8903 7.9000 7.9046 7.9111 7.9156 7.9277 7.9371 7.9494 7.9558 7.9779 7.9862 8.0426 8.0581 8.0911 8.0982 8.1038 8.1072 8.2768 8.2792 8.4214 8.4228 8.4459 8.4510 8.5274 8.5408 8.6136 8.6201 8.7086 8.7183 8.7988 8.8026 8.8995 8.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9986 0.9758 0.9266 0.8867 0.8123 0.6278 0.3968 0.2435 0.1869 0.1249 0.0930 0.0405 0.0207 0.0085 0.0053 0.0011 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2887 0.1018 ( 14477 PWs) bands (ev): -40.8742 -40.8742 -40.8351 -40.8351 -40.7773 -40.7773 -40.6188 -40.6188 -40.5576 -40.5576 -40.5152 -40.5152 -20.6166 -20.6166 -20.4192 -20.4191 -20.1290 -20.1289 -19.6760 -19.6758 -19.6744 -19.6741 -19.6624 -19.6623 -19.3505 -19.3503 -19.3242 -19.3239 -19.3019 -19.3008 -19.2881 -19.2871 -19.2556 -19.2552 -19.2085 -19.2062 -19.1327 -19.1325 -19.0840 -19.0820 -19.0346 -19.0346 -19.0017 -19.0016 -18.8495 -18.8494 -18.6304 -18.6303 3.5482 3.5482 3.7348 3.7348 4.4154 4.4154 4.8785 4.8785 5.6418 5.6422 5.7157 5.7165 5.7693 5.7711 5.8473 5.8483 5.9277 5.9290 5.9833 5.9848 6.0651 6.0672 6.1575 6.1607 6.3191 6.3231 6.3693 6.3731 6.4291 6.4305 6.5102 6.5127 6.5336 6.5359 6.5780 6.5835 6.6287 6.6313 6.6465 6.6531 6.6900 6.6936 6.7132 6.7213 6.7458 6.7506 6.8024 6.8106 6.8273 6.8319 6.8657 6.8701 6.8934 6.9001 6.9084 6.9181 6.9297 6.9355 6.9532 6.9632 6.9903 6.9987 7.0169 7.0260 7.0391 7.0447 7.0545 7.0608 7.1165 7.1208 7.1282 7.1482 7.2218 7.2309 7.2391 7.2525 7.2777 7.2942 7.3242 7.3333 7.3520 7.3659 7.3773 7.3858 7.3981 7.4049 7.4193 7.4254 7.4634 7.4731 7.5010 7.5075 7.5126 7.5165 7.5447 7.5588 7.5713 7.5798 7.6219 7.6367 7.6639 7.6709 7.7061 7.7177 7.7535 7.7623 7.7797 7.7884 7.8330 7.8465 7.8562 7.8640 7.8722 7.8820 7.8971 7.8999 7.9040 7.9077 7.9234 7.9286 7.9438 7.9554 8.0196 8.0244 8.0640 8.0683 8.0921 8.0979 8.1210 8.1257 8.2719 8.2751 8.3868 8.3905 8.4152 8.4190 8.5163 8.5267 8.6296 8.6347 8.7097 8.7245 8.8008 8.8052 8.9005 8.9064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9991 0.9781 0.9427 0.8901 0.8201 0.7138 0.5486 0.2862 0.2453 0.1941 0.1549 0.0546 0.0379 0.0128 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722 0.1018 ( 14477 PWs) bands (ev): -40.8742 -40.8742 -40.8351 -40.8351 -40.7773 -40.7773 -40.6188 -40.6187 -40.5576 -40.5576 -40.5152 -40.5152 -20.6166 -20.6166 -20.4192 -20.4192 -20.1290 -20.1289 -19.6760 -19.6758 -19.6744 -19.6741 -19.6624 -19.6623 -19.3504 -19.3503 -19.3243 -19.3239 -19.3019 -19.3008 -19.2881 -19.2871 -19.2556 -19.2552 -19.2085 -19.2063 -19.1327 -19.1324 -19.0839 -19.0819 -19.0346 -19.0346 -19.0017 -19.0016 -18.8495 -18.8495 -18.6304 -18.6303 3.5482 3.5482 3.7348 3.7348 4.4154 4.4154 4.8785 4.8785 5.6418 5.6422 5.7157 5.7165 5.7693 5.7711 5.8473 5.8483 5.9277 5.9290 5.9833 5.9848 6.0651 6.0672 6.1575 6.1607 6.3191 6.3231 6.3693 6.3731 6.4291 6.4305 6.5102 6.5127 6.5336 6.5359 6.5780 6.5835 6.6287 6.6313 6.6465 6.6531 6.6900 6.6936 6.7132 6.7213 6.7458 6.7506 6.8024 6.8106 6.8273 6.8319 6.8657 6.8701 6.8934 6.9001 6.9084 6.9181 6.9297 6.9355 6.9532 6.9632 6.9903 6.9987 7.0169 7.0260 7.0391 7.0447 7.0545 7.0608 7.1165 7.1208 7.1282 7.1482 7.2218 7.2309 7.2391 7.2525 7.2777 7.2942 7.3242 7.3333 7.3520 7.3659 7.3773 7.3858 7.3981 7.4049 7.4193 7.4254 7.4634 7.4731 7.5010 7.5075 7.5126 7.5165 7.5447 7.5588 7.5713 7.5798 7.6219 7.6367 7.6639 7.6709 7.7061 7.7177 7.7535 7.7623 7.7797 7.7884 7.8330 7.8465 7.8562 7.8640 7.8722 7.8820 7.8971 7.8999 7.9040 7.9077 7.9234 7.9286 7.9438 7.9554 8.0196 8.0244 8.0640 8.0683 8.0921 8.0979 8.1210 8.1257 8.2719 8.2751 8.3868 8.3905 8.4152 8.4190 8.5163 8.5267 8.6296 8.6347 8.7097 8.7245 8.8008 8.8052 8.9005 8.9064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9991 0.9781 0.9427 0.8901 0.8201 0.7138 0.5485 0.2861 0.2453 0.1941 0.1549 0.0546 0.0379 0.0128 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3608-0.0000 ( 14466 PWs) bands (ev): -40.8738 -40.8738 -40.7767 -40.7767 -40.7277 -40.7277 -40.6694 -40.6694 -40.6189 -40.6189 -40.5151 -40.5151 -20.6181 -20.6181 -20.1313 -20.1312 -19.8555 -19.8545 -19.8027 -19.8017 -19.6784 -19.6782 -19.6773 -19.6771 -19.3520 -19.3496 -19.3485 -19.3482 -19.3021 -19.3005 -19.2963 -19.2937 -19.2904 -19.2893 -19.2121 -19.2115 -19.1768 -19.1736 -19.1333 -19.1332 -19.1188 -19.1154 -19.0808 -19.0802 -19.0013 -19.0010 -18.6307 -18.6307 4.2296 4.2296 4.6913 4.6916 4.7200 4.7203 5.0698 5.0698 5.3894 5.3902 5.3990 5.3995 5.6236 5.6253 5.6504 5.6517 5.9137 5.9154 5.9236 5.9245 6.1191 6.1194 6.1885 6.1913 6.2562 6.2570 6.4859 6.4861 6.5077 6.5116 6.5338 6.5395 6.5490 6.5525 6.5635 6.5664 6.6048 6.6084 6.6146 6.6223 6.6507 6.6570 6.6658 6.6717 6.7332 6.7360 6.7530 6.7544 6.7940 6.7978 6.8236 6.8286 6.8458 6.8535 6.8676 6.8707 6.8786 6.8957 6.9150 6.9213 6.9366 6.9440 7.0038 7.0174 7.0222 7.0283 7.0770 7.0872 7.1174 7.1305 7.1426 7.1601 7.1723 7.1847 7.2419 7.2449 7.2921 7.3042 7.3093 7.3227 7.3322 7.3413 7.3606 7.3645 7.3829 7.3845 7.4384 7.4516 7.4659 7.4792 7.4844 7.5016 7.5294 7.5453 7.5522 7.5541 7.6062 7.6087 7.6202 7.6292 7.6418 7.6473 7.6862 7.6965 7.7394 7.7527 7.7576 7.7692 7.8138 7.8196 7.8819 7.8931 7.9076 7.9165 7.9185 7.9358 7.9464 7.9609 7.9684 7.9724 7.9899 7.9936 8.0099 8.0192 8.0624 8.0680 8.1070 8.1122 8.1344 8.1443 8.1522 8.1576 8.2418 8.2481 8.2652 8.2676 8.2968 8.3019 8.3838 8.3938 8.4887 8.4943 8.6784 8.6847 8.7291 8.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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6.4858 6.4861 6.5077 6.5116 6.5338 6.5395 6.5490 6.5525 6.5635 6.5664 6.6048 6.6084 6.6146 6.6223 6.6507 6.6570 6.6658 6.6717 6.7332 6.7360 6.7530 6.7544 6.7940 6.7978 6.8236 6.8286 6.8458 6.8535 6.8676 6.8707 6.8786 6.8957 6.9150 6.9213 6.9366 6.9440 7.0038 7.0174 7.0222 7.0283 7.0770 7.0872 7.1174 7.1305 7.1426 7.1601 7.1723 7.1847 7.2419 7.2449 7.2921 7.3042 7.3093 7.3227 7.3322 7.3413 7.3606 7.3645 7.3829 7.3845 7.4384 7.4516 7.4659 7.4792 7.4844 7.5016 7.5294 7.5453 7.5522 7.5541 7.6062 7.6087 7.6202 7.6292 7.6418 7.6473 7.6862 7.6965 7.7394 7.7527 7.7576 7.7692 7.8138 7.8196 7.8819 7.8931 7.9076 7.9165 7.9185 7.9358 7.9464 7.9609 7.9684 7.9724 7.9899 7.9936 8.0099 8.0192 8.0624 8.0680 8.1070 8.1122 8.1344 8.1443 8.1522 8.1576 8.2418 8.2481 8.2652 8.2676 8.2968 8.3019 8.3838 8.3938 8.4887 8.4943 8.6784 8.6847 8.7291 8.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0227 0.0105 0.0037 0.0021 0.0016 0.0004 0.0003 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 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3608 0.1018 ( 14485 PWs) bands (ev): -40.8738 -40.8738 -40.7767 -40.7767 -40.7277 -40.7277 -40.6694 -40.6694 -40.6189 -40.6189 -40.5151 -40.5151 -20.6181 -20.6181 -20.1313 -20.1312 -19.8556 -19.8545 -19.8027 -19.8017 -19.6784 -19.6782 -19.6773 -19.6771 -19.3521 -19.3496 -19.3485 -19.3482 -19.3021 -19.3005 -19.2963 -19.2937 -19.2904 -19.2893 -19.2121 -19.2116 -19.1769 -19.1736 -19.1333 -19.1332 -19.1188 -19.1154 -19.0808 -19.0802 -19.0013 -19.0010 -18.6307 -18.6307 4.2856 4.2856 4.4495 4.4495 5.0224 5.0224 5.1097 5.1097 5.2284 5.2285 5.3557 5.3559 5.6040 5.6045 5.7250 5.7254 5.8979 5.9003 5.9215 5.9230 6.1333 6.1345 6.1737 6.1753 6.2568 6.2597 6.4843 6.4858 6.4995 6.5055 6.5342 6.5409 6.5493 6.5551 6.5656 6.5743 6.6006 6.6066 6.6223 6.6282 6.6480 6.6530 6.6861 6.6908 6.7163 6.7196 6.7570 6.7633 6.7926 6.7966 6.8231 6.8301 6.8396 6.8455 6.8709 6.8769 6.8926 6.9046 6.9187 6.9239 6.9375 6.9414 6.9918 7.0048 7.0187 7.0315 7.0771 7.0849 7.1265 7.1356 7.1457 7.1558 7.1725 7.1864 7.2366 7.2454 7.2801 7.2865 7.2980 7.3044 7.3297 7.3471 7.3657 7.3766 7.3790 7.3933 7.4308 7.4393 7.4572 7.4683 7.4795 7.4994 7.5357 7.5493 7.5617 7.5715 7.5922 7.6033 7.6174 7.6219 7.6733 7.6788 7.7076 7.7111 7.7380 7.7492 7.7873 7.7918 7.8132 7.8202 7.8669 7.8705 7.9029 7.9083 7.9220 7.9337 7.9422 7.9494 7.9587 7.9681 7.9943 7.9996 8.0199 8.0253 8.0518 8.0610 8.1028 8.1077 8.1392 8.1446 8.1542 8.1573 8.2444 8.2486 8.2632 8.2671 8.2904 8.2960 8.3974 8.4066 8.5281 8.5353 8.6705 8.6807 8.7198 8.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 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 0.1443 0.1018 ( 14485 PWs) bands (ev): -40.8738 -40.8738 -40.7767 -40.7767 -40.7278 -40.7278 -40.6692 -40.6692 -40.6190 -40.6190 -40.5151 -40.5151 -20.6181 -20.6181 -20.1313 -20.1312 -19.8556 -19.8546 -19.8026 -19.8016 -19.6784 -19.6782 -19.6774 -19.6771 -19.3521 -19.3497 -19.3485 -19.3483 -19.3021 -19.3005 -19.2962 -19.2936 -19.2904 -19.2893 -19.2120 -19.2115 -19.1769 -19.1737 -19.1334 -19.1332 -19.1187 -19.1153 -19.0809 -19.0802 -19.0013 -19.0010 -18.6307 -18.6307 4.2856 4.2856 4.4495 4.4495 5.0224 5.0224 5.1097 5.1097 5.2284 5.2285 5.3557 5.3559 5.6040 5.6045 5.7250 5.7254 5.8979 5.9003 5.9215 5.9230 6.1333 6.1345 6.1737 6.1753 6.2568 6.2597 6.4843 6.4858 6.4995 6.5055 6.5342 6.5409 6.5493 6.5551 6.5656 6.5743 6.6006 6.6066 6.6223 6.6282 6.6480 6.6530 6.6861 6.6908 6.7163 6.7196 6.7570 6.7633 6.7926 6.7966 6.8231 6.8301 6.8396 6.8455 6.8709 6.8769 6.8926 6.9046 6.9187 6.9239 6.9375 6.9414 6.9918 7.0048 7.0187 7.0315 7.0771 7.0849 7.1265 7.1356 7.1457 7.1558 7.1725 7.1864 7.2366 7.2454 7.2801 7.2865 7.2980 7.3044 7.3297 7.3471 7.3657 7.3766 7.3790 7.3933 7.4308 7.4393 7.4572 7.4683 7.4795 7.4994 7.5357 7.5493 7.5617 7.5715 7.5922 7.6033 7.6174 7.6219 7.6733 7.6789 7.7076 7.7111 7.7380 7.7492 7.7873 7.7918 7.8132 7.8202 7.8669 7.8706 7.9029 7.9083 7.9220 7.9337 7.9422 7.9494 7.9587 7.9681 7.9943 7.9996 8.0199 8.0253 8.0518 8.0610 8.1028 8.1077 8.1392 8.1446 8.1542 8.1573 8.2444 8.2486 8.2632 8.2671 8.2904 8.2960 8.3974 8.4066 8.5281 8.5353 8.6705 8.6807 8.7198 8.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.5000-0.0000-0.0000 ( 14493 PWs) bands (ev): -40.8346 -40.8346 -40.8346 -40.8346 -40.7278 -40.7278 -40.6692 -40.6692 -40.5577 -40.5577 -40.5577 -40.5577 -20.4210 -20.4210 -20.4209 -20.4209 -19.8558 -19.8544 -19.8028 -19.8014 -19.6652 -19.6652 -19.6648 -19.6648 -19.3527 -19.3492 -19.3238 -19.3237 -19.3230 -19.3230 -19.2968 -19.2931 -19.2587 -19.2586 -19.2583 -19.2582 -19.1776 -19.1730 -19.1193 -19.1145 -19.0340 -19.0340 -19.0334 -19.0333 -18.8498 -18.8497 -18.8497 -18.8497 4.1183 4.1183 4.5956 4.5959 4.6221 4.6223 5.5705 5.5719 5.5728 5.5749 5.6539 5.6556 5.6744 5.6745 5.7414 5.7450 5.8212 5.8221 5.8463 5.8469 5.8498 5.8539 6.0193 6.0222 6.3654 6.3669 6.4219 6.4237 6.4971 6.5016 6.5169 6.5172 6.5588 6.5699 6.5722 6.5746 6.5805 6.5810 6.5811 6.5919 6.6226 6.6236 6.6594 6.6598 6.7250 6.7268 6.7279 6.7357 6.7465 6.7525 6.8107 6.8160 6.8228 6.8284 6.8926 6.8990 6.9112 6.9122 6.9199 6.9340 6.9462 6.9522 6.9640 6.9654 6.9862 6.9865 7.0530 7.0536 7.0817 7.0953 7.1122 7.1142 7.1311 7.1515 7.2663 7.2672 7.3116 7.3190 7.3306 7.3317 7.3838 7.3881 7.4221 7.4328 7.4468 7.4484 7.4699 7.4738 7.4760 7.4947 7.5079 7.5098 7.5142 7.5160 7.5436 7.5513 7.5634 7.5875 7.6248 7.6327 7.6529 7.6653 7.6733 7.6758 7.6764 7.6963 7.7111 7.7298 7.7956 7.8012 7.8042 7.8090 7.8847 7.8866 7.9250 7.9257 7.9387 7.9460 7.9559 7.9562 7.9666 7.9675 8.0356 8.0409 8.0784 8.0798 8.1021 8.1027 8.1081 8.1113 8.1932 8.1943 8.2294 8.2368 8.3279 8.3404 8.3421 8.3429 8.3891 8.4020 8.5043 8.5138 8.7861 8.7990 8.8389 8.8431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9978 0.9973 0.9961 0.4995 0.4646 0.0488 0.0465 0.0184 0.0109 0.0053 0.0052 0.0024 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000-0.0000 0.1018 ( 14494 PWs) bands (ev): -40.8346 -40.8346 -40.8346 -40.8346 -40.7278 -40.7278 -40.6692 -40.6692 -40.5577 -40.5577 -40.5577 -40.5577 -20.4210 -20.4210 -20.4209 -20.4209 -19.8558 -19.8544 -19.8028 -19.8014 -19.6652 -19.6652 -19.6648 -19.6648 -19.3527 -19.3492 -19.3237 -19.3237 -19.3230 -19.3230 -19.2968 -19.2931 -19.2587 -19.2585 -19.2583 -19.2583 -19.1777 -19.1731 -19.1193 -19.1145 -19.0340 -19.0339 -19.0334 -19.0333 -18.8498 -18.8497 -18.8497 -18.8497 4.1757 4.1757 4.3443 4.3443 4.9415 4.9415 5.2915 5.2916 5.6343 5.6350 5.6756 5.6763 5.7068 5.7078 5.7508 5.7518 5.8083 5.8099 5.8553 5.8568 5.9081 5.9101 5.9904 5.9913 6.3691 6.3696 6.4054 6.4092 6.5036 6.5075 6.5276 6.5373 6.5541 6.5626 6.5680 6.5711 6.5758 6.5824 6.5880 6.6030 6.6125 6.6136 6.6749 6.6861 6.7090 6.7117 6.7264 6.7317 6.7499 6.7568 6.7938 6.7968 6.8630 6.8671 6.8922 6.9008 6.9035 6.9084 6.9138 6.9202 6.9359 6.9462 6.9628 6.9723 6.9859 6.9891 7.0624 7.0642 7.0963 7.1040 7.1185 7.1287 7.1336 7.1506 7.2406 7.2583 7.2841 7.2995 7.3145 7.3183 7.3523 7.3660 7.3891 7.4023 7.4556 7.4572 7.4756 7.4867 7.4943 7.4984 7.5021 7.5105 7.5240 7.5377 7.5507 7.5546 7.6056 7.6212 7.6284 7.6384 7.6492 7.6577 7.6668 7.6814 7.6875 7.6967 7.7063 7.7106 7.7688 7.7820 7.8249 7.8336 7.8924 7.8940 7.9186 7.9214 7.9302 7.9386 7.9456 7.9492 7.9687 7.9721 8.0315 8.0356 8.0731 8.0756 8.1287 8.1366 8.1523 8.1555 8.1944 8.1975 8.2258 8.2325 8.3355 8.3364 8.3665 8.3776 8.3974 8.4073 8.4969 8.5083 8.7192 8.7305 8.7981 8.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9877 0.9771 0.3615 0.3350 0.0759 0.0630 0.0339 0.0186 0.0112 0.0086 0.0021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.5052-0.0000 ( 14508 PWs) bands (ev): -40.8345 -40.8345 -40.7765 -40.7764 -40.7764 -40.7764 -40.6191 -40.6191 -40.6190 -40.6190 -40.5577 -40.5577 -20.4217 -20.4217 -20.1322 -20.1322 -20.1322 -20.1321 -19.6787 -19.6787 -19.6784 -19.6783 -19.6663 -19.6658 -19.3477 -19.3477 -19.3475 -19.3474 -19.3235 -19.3227 -19.2599 -19.2595 -19.2145 -19.2144 -19.2129 -19.2129 -19.1337 -19.1336 -19.1334 -19.1333 -19.0803 -19.0803 -19.0787 -19.0786 -19.0337 -19.0328 -18.8499 -18.8498 4.8640 4.8641 4.9389 4.9390 5.2308 5.2309 5.2716 5.2720 5.2884 5.2886 5.3094 5.3100 5.6267 5.6267 5.7347 5.7374 5.7758 5.7758 5.8104 5.8135 5.8364 5.8367 5.9076 5.9085 6.3637 6.3655 6.4539 6.4545 6.4775 6.4777 6.5060 6.5068 6.5175 6.5190 6.5322 6.5375 6.5699 6.5771 6.5969 6.5981 6.6259 6.6377 6.6494 6.6564 6.6812 6.6849 6.7117 6.7137 6.7818 6.7826 6.8250 6.8274 6.8296 6.8333 6.8354 6.8418 6.8627 6.8677 6.8803 6.9073 6.9367 6.9487 6.9674 6.9790 7.0367 7.0422 7.0683 7.0735 7.1121 7.1158 7.1272 7.1352 7.2079 7.2299 7.2314 7.2381 7.2851 7.2880 7.3142 7.3214 7.3643 7.3697 7.3766 7.3797 7.4085 7.4217 7.4610 7.4628 7.4793 7.4838 7.5035 7.5190 7.5388 7.5449 7.5563 7.5582 7.5860 7.5964 7.6102 7.6125 7.6208 7.6209 7.6461 7.6493 7.7318 7.7403 7.7544 7.7664 7.7894 7.8028 7.8074 7.8107 7.8666 7.8713 7.8944 7.8972 7.9106 7.9121 7.9447 7.9453 7.9520 7.9558 7.9628 7.9649 7.9763 7.9855 8.0523 8.0534 8.1799 8.1814 8.2009 8.2040 8.2186 8.2276 8.2390 8.2464 8.3286 8.3335 8.3355 8.3440 8.5380 8.5409 8.6563 8.6626 8.7624 8.7637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9991 0.9976 0.9966 0.9957 0.7903 0.7273 0.3275 0.2837 0.1291 0.1173 0.0120 0.0114 0.0070 0.0053 0.0032 0.0027 0.0012 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 0.0000 0.0000 k =-0.3750 0.5052 0.1018 ( 14485 PWs) bands (ev): -40.8345 -40.8345 -40.7765 -40.7764 -40.7764 -40.7764 -40.6191 -40.6191 -40.6190 -40.6190 -40.5577 -40.5577 -20.4217 -20.4217 -20.1322 -20.1322 -20.1322 -20.1321 -19.6787 -19.6787 -19.6784 -19.6783 -19.6663 -19.6658 -19.3477 -19.3477 -19.3475 -19.3474 -19.3235 -19.3226 -19.2599 -19.2595 -19.2145 -19.2144 -19.2129 -19.2129 -19.1336 -19.1336 -19.1334 -19.1333 -19.0803 -19.0802 -19.0787 -19.0786 -19.0337 -19.0328 -18.8499 -18.8498 4.9098 4.9100 4.9783 4.9785 5.0547 5.0551 5.1099 5.1103 5.4836 5.4839 5.5014 5.5019 5.6368 5.6371 5.6895 5.6908 5.7004 5.7031 5.7451 5.7474 5.8738 5.8751 5.9085 5.9100 6.3521 6.3549 6.4535 6.4559 6.4644 6.4742 6.5009 6.5050 6.5174 6.5234 6.5288 6.5334 6.5922 6.5947 6.6058 6.6193 6.6252 6.6356 6.6397 6.6477 6.6806 6.6822 6.7259 6.7271 6.7903 6.7915 6.8106 6.8163 6.8218 6.8235 6.8448 6.8470 6.8490 6.8529 6.8906 6.9191 6.9305 6.9363 6.9699 6.9948 7.0157 7.0452 7.0709 7.0899 7.0985 7.1065 7.1346 7.1412 7.1930 7.1973 7.2389 7.2544 7.2803 7.2955 7.3243 7.3421 7.3552 7.3702 7.3813 7.3845 7.3919 7.4023 7.4605 7.4691 7.4721 7.4794 7.5131 7.5284 7.5413 7.5512 7.5563 7.5641 7.5908 7.5945 7.6039 7.6117 7.6292 7.6322 7.6425 7.6432 7.6856 7.6950 7.7552 7.7743 7.7903 7.8086 7.8196 7.8251 7.8562 7.8692 7.8851 7.8913 7.9080 7.9131 7.9310 7.9363 7.9446 7.9535 7.9544 7.9589 7.9695 7.9788 8.1247 8.1307 8.1916 8.1962 8.2114 8.2127 8.2364 8.2400 8.2497 8.2571 8.3132 8.3214 8.3909 8.3931 8.4419 8.4448 8.6697 8.6732 8.7799 8.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9990 0.9963 0.9916 0.9876 0.8897 0.7568 0.4906 0.3800 0.1522 0.1095 0.0321 0.0220 0.0121 0.0063 0.0059 0.0042 0.0020 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 0.0000 0.0000 the Fermi energy is 7.8846 ev ! total energy = -1319.99623458 Ry Harris-Foulkes estimate = -1319.99623458 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -356.17045515 Ry hartree contribution = 300.45913086 Ry xc contribution = -472.60253142 Ry ewald contribution = -791.67901067 Ry smearing contrib. (-TS) = -0.00336818 Ry convergence has been achieved in 92 iterations Writing output data file ScFe2.save init_run : 44.90s CPU 31.41s WALL ( 1 calls) electrons : 7623.23s CPU 5556.00s WALL ( 1 calls) Called by init_run: wfcinit : 42.46s CPU 29.98s WALL ( 1 calls) potinit : 0.36s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 5895.05s CPU 4654.03s WALL ( 92 calls) sum_band : 1634.72s CPU 848.01s WALL ( 92 calls) v_of_rho : 5.52s CPU 2.88s WALL ( 93 calls) v_h : 0.93s CPU 0.51s WALL ( 93 calls) v_xc : 4.58s CPU 2.37s WALL ( 93 calls) newd : 79.03s CPU 44.10s WALL ( 93 calls) mix_rho : 4.80s CPU 2.53s WALL ( 92 calls) Called by c_bands: init_us_2 : 18.88s CPU 9.96s WALL ( 7770 calls) cegterg : 5577.17s CPU 4489.51s WALL ( 3864 calls) Called by sum_band: sum_band:bec : 291.58s CPU 148.00s WALL ( 3864 calls) addusdens : 26.18s CPU 16.60s WALL ( 92 calls) Called by *egterg: h_psi : 3640.39s CPU 2581.74s WALL ( 14239 calls) s_psi : 391.84s CPU 379.85s WALL ( 14239 calls) g_psi : 2.97s CPU 2.87s WALL ( 10333 calls) cdiaghg : 1027.79s CPU 1031.53s WALL ( 14197 calls) cegterg:over : 181.53s CPU 180.93s WALL ( 10333 calls) cegterg:upda : 125.46s CPU 125.81s WALL ( 10333 calls) cegterg:last : 60.64s CPU 60.27s WALL ( 4000 calls) cdiaghg:chol : 41.01s CPU 42.43s WALL ( 14197 calls) cdiaghg:inve : 34.87s CPU 34.80s WALL ( 14197 calls) cdiaghg:para : 75.86s CPU 77.16s WALL ( 28394 calls) Called by h_psi: h_psi:vloc : 2853.60s CPU 1924.74s WALL ( 14239 calls) h_psi:vnl : 779.97s CPU 651.48s WALL ( 14239 calls) add_vuspsi : 388.70s CPU 334.67s WALL ( 14239 calls) General routines calbec : 701.16s CPU 474.86s WALL ( 18103 calls) fft : 15.42s CPU 8.13s WALL ( 2867 calls) ffts : 0.99s CPU 0.51s WALL ( 740 calls) fftw : 3670.35s CPU 2330.36s WALL ( 8620376 calls) interpolate : 2.88s CPU 1.51s WALL ( 740 calls) Parallel routines fft_scatter : 2573.89s CPU 1725.29s WALL ( 8623983 calls) PWSCF : 2h 8m CPU 1h33m WALL This run was terminated on: 8:27:42 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=