Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:38: 5 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 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 54 31 9 2163 947 152 Max 55 32 10 2169 974 156 Sum 3937 2285 673 155875 68953 11033 bravais-lattice index = 14 lattice parameter (alat) = 12.7160 a.u. unit-cell volume = 1582.8129 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.715999 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0160000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0160000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0160000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0160000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0160000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0160000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0160000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0160000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0160000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0160000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0160000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0160000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0160000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0160000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0160000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0160000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0160000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0160000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0160000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2121320 0.1224745), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2121320 0.3674235), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4242641 0.2449490), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4242641 0.4898979), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0707107 0.1224745), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0707107 0.3674235), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2828427 0.2449490), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2828427 0.4898979), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4949747 0.3674235), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4949747 -0.1224745), wk = 0.0160000 k( 50) = ( -0.2000000 0.3535534 -0.1224745), wk = 0.0160000 k( 51) = ( -0.2000000 0.3535534 0.3674235), wk = 0.0160000 k( 52) = ( -0.2000000 0.1414214 0.2449490), wk = 0.0160000 k( 53) = ( -0.2000000 0.1414214 0.4898979), wk = 0.0160000 k( 54) = ( -0.4000000 -0.1414214 0.2449490), wk = 0.0160000 k( 55) = ( -0.4000000 -0.1414214 0.4898979), wk = 0.0160000 k( 56) = ( -0.4000000 -0.3535534 0.3674235), wk = 0.0160000 k( 57) = ( -0.4000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 58) = ( -0.4000000 -0.5656854 0.4898979), wk = 0.0160000 k( 59) = ( -0.4000000 -0.5656854 0.9797959), wk = 0.0160000 k( 60) = ( -0.4000000 0.2828427 0.2449490), wk = 0.0160000 k( 61) = ( -0.4000000 0.2828427 0.4898979), wk = 0.0160000 k( 62) = ( -0.4000000 0.0707107 0.1224745), wk = 0.0160000 k( 63) = ( -0.4000000 0.0707107 0.3674235), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.6000000), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.6000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 55) = ( -0.4000000 -0.0000000 0.6000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 1.2000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 155875 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 68953 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 252, 122) NL pseudopotentials 0.48 Mb ( 126, 252) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2165) G-vector shells 0.00 Mb ( 518) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 252, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 0.94 Mb ( 252, 2, 122) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 101.99995, renormalised to 102.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 14.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 3.0 total cpu time spent up to now is 81.0 secs total energy = -507.69265685 Ry Harris-Foulkes estimate = -508.20272631 Ry estimated scf accuracy < 0.78285657 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 4.0 total cpu time spent up to now is 129.1 secs total energy = -507.43494115 Ry Harris-Foulkes estimate = -508.75389256 Ry estimated scf accuracy < 4.15663470 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 4.0 total cpu time spent up to now is 171.0 secs total energy = -508.05202474 Ry Harris-Foulkes estimate = -508.06668270 Ry estimated scf accuracy < 0.04194195 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-05, avg # of iterations = 3.1 total cpu time spent up to now is 205.3 secs total energy = -508.05624431 Ry Harris-Foulkes estimate = -508.06447232 Ry estimated scf accuracy < 0.01849485 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 7.9 total cpu time spent up to now is 249.2 secs total energy = -508.04215330 Ry Harris-Foulkes estimate = -508.08525994 Ry estimated scf accuracy < 0.53653443 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 4.2 total cpu time spent up to now is 282.8 secs total energy = -508.06020220 Ry Harris-Foulkes estimate = -508.06498966 Ry estimated scf accuracy < 0.04254255 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 3.8 total cpu time spent up to now is 315.0 secs total energy = -508.06285033 Ry Harris-Foulkes estimate = -508.06333284 Ry estimated scf accuracy < 0.00200301 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 7.2 total cpu time spent up to now is 361.9 secs total energy = -508.06205025 Ry Harris-Foulkes estimate = -508.06486043 Ry estimated scf accuracy < 0.03502135 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 1.2 total cpu time spent up to now is 388.8 secs total energy = -508.06339168 Ry Harris-Foulkes estimate = -508.06350399 Ry estimated scf accuracy < 0.00085398 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-07, avg # of iterations = 5.6 total cpu time spent up to now is 425.2 secs total energy = -508.06346617 Ry Harris-Foulkes estimate = -508.06353037 Ry estimated scf accuracy < 0.00048768 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 453.8 secs total energy = -508.06348199 Ry Harris-Foulkes estimate = -508.06351289 Ry estimated scf accuracy < 0.00011106 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.6 total cpu time spent up to now is 489.5 secs total energy = -508.06348271 Ry Harris-Foulkes estimate = -508.06352364 Ry estimated scf accuracy < 0.00021689 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.1 total cpu time spent up to now is 522.3 secs total energy = -508.06348180 Ry Harris-Foulkes estimate = -508.06353835 Ry estimated scf accuracy < 0.00040562 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.3 total cpu time spent up to now is 552.2 secs total energy = -508.06350763 Ry Harris-Foulkes estimate = -508.06351259 Ry estimated scf accuracy < 0.00001864 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 5.4 total cpu time spent up to now is 589.9 secs total energy = -508.06350790 Ry Harris-Foulkes estimate = -508.06351545 Ry estimated scf accuracy < 0.00007990 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.1 total cpu time spent up to now is 616.8 secs total energy = -508.06351160 Ry Harris-Foulkes estimate = -508.06351233 Ry estimated scf accuracy < 0.00000419 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 5.6 total cpu time spent up to now is 654.7 secs total energy = -508.06351188 Ry Harris-Foulkes estimate = -508.06351295 Ry estimated scf accuracy < 0.00000903 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 681.6 secs total energy = -508.06351217 Ry Harris-Foulkes estimate = -508.06351266 Ry estimated scf accuracy < 0.00000420 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 1.4 total cpu time spent up to now is 709.3 secs total energy = -508.06351233 Ry Harris-Foulkes estimate = -508.06351257 Ry estimated scf accuracy < 0.00000133 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 5.4 total cpu time spent up to now is 745.5 secs total energy = -508.06351210 Ry Harris-Foulkes estimate = -508.06351299 Ry estimated scf accuracy < 0.00000847 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.3 total cpu time spent up to now is 776.5 secs total energy = -508.06351252 Ry Harris-Foulkes estimate = -508.06351254 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 5.0 total cpu time spent up to now is 832.7 secs total energy = -508.06351254 Ry Harris-Foulkes estimate = -508.06351259 Ry estimated scf accuracy < 0.00000027 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 5.6 total cpu time spent up to now is 869.6 secs total energy = -508.06351255 Ry Harris-Foulkes estimate = -508.06351257 Ry estimated scf accuracy < 0.00000017 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 3.5 total cpu time spent up to now is 901.2 secs total energy = -508.06351256 Ry Harris-Foulkes estimate = -508.06351257 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 4.6 total cpu time spent up to now is 936.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8589 PWs) bands (ev): -21.5479 -21.5479 -20.7547 -20.7547 -20.7547 -20.7547 -20.3460 -20.3460 -20.3460 -20.3460 -20.3458 -20.3458 -19.5714 -19.5714 -19.5713 -19.5713 -19.5713 -19.5713 -18.2340 -18.2340 -18.2339 -18.2339 -18.2338 -18.2338 -11.4998 -11.4998 -10.8000 -10.8000 -10.7999 -10.7999 -9.2872 -9.2872 -9.2870 -9.2870 -9.2870 -9.2870 -7.3698 -7.3698 -7.3697 -7.3697 -7.3674 -7.3674 -5.5937 -5.5937 -5.3439 -5.3439 -5.3439 -5.3439 -5.3407 -5.3407 -4.6530 -4.6530 -4.6530 -4.6530 -4.6470 -4.6470 -3.8818 -3.8818 -3.8818 -3.8818 -3.4634 -3.4634 -3.4610 -3.4610 -3.4610 -3.4610 -2.9858 -2.9858 -2.9778 -2.9778 -2.9777 -2.9777 -2.3715 -2.3715 -2.3715 -2.3715 -2.1442 -2.1442 -2.1442 -2.1442 -2.1382 -2.1382 -1.6108 -1.6108 -0.7390 -0.7390 -0.7325 -0.7325 -0.7325 -0.7325 0.6627 0.6627 0.6652 0.6652 0.6652 0.6652 2.0566 2.0566 2.3563 2.3563 2.3563 2.3563 2.5691 2.5691 2.5691 2.5691 2.5739 2.5739 2.7804 2.7804 3.2549 3.2549 3.2571 3.2571 3.2571 3.2571 3.4019 3.4019 3.4076 3.4076 3.4076 3.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9993 0.9993 0.9990 0.9990 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 8575 PWs) bands (ev): -21.4821 -21.4821 -20.8025 -20.8024 -20.7612 -20.7612 -20.4771 -20.4770 -20.4688 -20.4687 -20.2943 -20.2943 -19.6788 -19.6788 -19.4175 -19.4175 -19.2235 -19.2235 -18.3700 -18.3699 -18.3504 -18.3504 -18.2065 -18.2064 -11.3710 -11.3709 -10.8143 -10.8141 -10.7269 -10.7265 -9.6316 -9.6315 -9.4655 -9.4651 -9.0139 -9.0135 -7.6129 -7.6118 -7.2204 -7.2201 -7.0188 -7.0173 -5.8429 -5.8409 -5.5680 -5.5656 -5.4706 -5.4686 -5.1522 -5.1479 -4.6319 -4.6289 -4.5770 -4.5743 -4.4571 -4.4539 -3.8381 -3.8338 -3.8051 -3.7990 -3.5415 -3.5359 -3.5000 -3.4945 -3.4174 -3.4100 -3.2905 -3.2901 -3.0932 -3.0874 -2.9854 -2.9814 -2.5633 -2.5602 -2.2525 -2.2516 -2.0799 -2.0792 -1.8804 -1.8779 -1.5825 -1.5791 -1.4727 -1.4631 -0.9943 -0.9935 -0.8659 -0.8597 -0.7379 -0.7311 0.1865 0.1873 0.2030 0.2041 0.6809 0.6835 2.1984 2.1994 2.4785 2.4788 2.5811 2.5829 2.6345 2.6351 2.7036 2.7078 2.7598 2.7615 2.9436 2.9445 3.0790 3.0838 3.1359 3.1372 3.2310 3.2330 3.3662 3.3691 3.5576 3.5588 3.6876 3.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9981 0.9207 0.9171 0.0672 0.0502 0.0012 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 k = 0.0000 0.0000 0.4899 ( 8604 PWs) bands (ev): -21.3084 -21.3084 -20.9689 -20.9689 -20.7772 -20.7771 -20.6191 -20.6191 -20.5975 -20.5975 -20.2664 -20.2664 -19.6139 -19.6139 -19.0790 -19.0790 -18.8590 -18.8590 -18.6425 -18.6424 -18.5744 -18.5743 -18.2608 -18.2608 -11.1478 -11.1477 -10.7642 -10.7641 -10.5752 -10.5748 -9.9199 -9.9195 -9.8512 -9.8509 -8.8783 -8.8780 -7.6018 -7.6014 -6.9588 -6.9586 -6.7348 -6.7334 -6.2158 -6.2140 -6.0756 -6.0728 -5.2034 -5.2025 -5.1261 -5.1246 -4.5065 -4.5043 -4.4319 -4.4292 -4.2594 -4.2560 -4.0538 -4.0526 -3.9076 -3.9066 -3.7528 -3.7502 -3.6409 -3.6401 -3.3641 -3.3623 -3.1876 -3.1846 -3.1610 -3.1592 -3.0036 -3.0020 -2.3574 -2.3561 -2.0554 -2.0537 -1.6540 -1.6497 -1.6295 -1.6242 -1.4660 -1.4603 -1.3412 -1.3346 -1.1922 -1.1854 -0.8463 -0.8382 -0.8342 -0.8290 -0.5470 -0.5437 -0.4131 -0.4109 0.5778 0.5792 2.2714 2.2717 2.4953 2.4960 2.6546 2.6600 2.7312 2.7385 2.8479 2.8559 2.9274 2.9358 3.0411 3.0458 3.0984 3.1000 3.2653 3.2762 3.5353 3.5358 3.5739 3.5809 3.7912 3.7929 3.8788 3.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7261 0.6399 0.0094 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 k = 0.0000 0.2121 0.1225 ( 8575 PWs) bands (ev): -21.4821 -21.4821 -20.8025 -20.8024 -20.7612 -20.7612 -20.4771 -20.4770 -20.4688 -20.4687 -20.2943 -20.2943 -19.6789 -19.6788 -19.4175 -19.4175 -19.2235 -19.2235 -18.3700 -18.3699 -18.3504 -18.3504 -18.2065 -18.2065 -11.3710 -11.3709 -10.8144 -10.8141 -10.7269 -10.7265 -9.6316 -9.6314 -9.4655 -9.4651 -9.0139 -9.0135 -7.6129 -7.6118 -7.2204 -7.2201 -7.0188 -7.0173 -5.8429 -5.8409 -5.5680 -5.5656 -5.4706 -5.4686 -5.1522 -5.1479 -4.6319 -4.6289 -4.5770 -4.5743 -4.4572 -4.4540 -3.8381 -3.8337 -3.8051 -3.7990 -3.5415 -3.5359 -3.5000 -3.4945 -3.4174 -3.4100 -3.2905 -3.2901 -3.0932 -3.0874 -2.9854 -2.9814 -2.5633 -2.5602 -2.2525 -2.2516 -2.0799 -2.0792 -1.8804 -1.8779 -1.5825 -1.5791 -1.4727 -1.4631 -0.9943 -0.9935 -0.8659 -0.8597 -0.7379 -0.7311 0.1865 0.1873 0.2030 0.2041 0.6809 0.6835 2.1984 2.1994 2.4785 2.4788 2.5811 2.5829 2.6345 2.6351 2.7036 2.7078 2.7598 2.7615 2.9437 2.9445 3.0790 3.0838 3.1359 3.1372 3.2310 3.2330 3.3661 3.3691 3.5576 3.5588 3.6876 3.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9981 0.9207 0.9171 0.0672 0.0502 0.0012 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 k = 0.0000 0.2121 0.3674 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8857 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5912 -18.4570 -18.4569 -18.2682 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0844 -7.4524 -7.4518 -7.1038 -7.1033 -6.8499 -6.8489 -6.2173 -6.2167 -5.7736 -5.7713 -5.3048 -5.3034 -5.2066 -5.2059 -4.5118 -4.5098 -4.4822 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2893 -1.1614 -1.1559 -0.9430 -0.9378 -0.7602 -0.7510 -0.4404 -0.4372 -0.0664 -0.0653 0.3882 0.3916 2.3835 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7181 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2240 0.1941 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2121 0.6124 ( 8623 PWs) bands (ev): -21.1989 -21.1988 -21.0361 -21.0361 -20.8525 -20.8524 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4204 -19.4203 -19.0809 -19.0808 -18.8404 -18.8403 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7077 -6.7060 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4062 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0786 -4.0754 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8996 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5299 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8555 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5284 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.2449 ( 8604 PWs) bands (ev): -21.3084 -21.3084 -20.9689 -20.9689 -20.7772 -20.7772 -20.6191 -20.6191 -20.5974 -20.5974 -20.2664 -20.2664 -19.6139 -19.6139 -19.0790 -19.0790 -18.8590 -18.8590 -18.6425 -18.6424 -18.5744 -18.5743 -18.2608 -18.2608 -11.1478 -11.1477 -10.7642 -10.7642 -10.5752 -10.5748 -9.9199 -9.9195 -9.8512 -9.8509 -8.8783 -8.8780 -7.6018 -7.6014 -6.9588 -6.9586 -6.7348 -6.7334 -6.2159 -6.2140 -6.0756 -6.0727 -5.2034 -5.2025 -5.1261 -5.1246 -4.5065 -4.5043 -4.4319 -4.4292 -4.2594 -4.2560 -4.0538 -4.0526 -3.9076 -3.9066 -3.7528 -3.7502 -3.6409 -3.6401 -3.3641 -3.3623 -3.1876 -3.1846 -3.1610 -3.1592 -3.0036 -3.0020 -2.3574 -2.3561 -2.0554 -2.0537 -1.6540 -1.6497 -1.6295 -1.6242 -1.4660 -1.4603 -1.3412 -1.3345 -1.1922 -1.1854 -0.8463 -0.8382 -0.8342 -0.8290 -0.5469 -0.5437 -0.4131 -0.4109 0.5778 0.5792 2.2714 2.2717 2.4953 2.4960 2.6546 2.6600 2.7312 2.7385 2.8479 2.8559 2.9274 2.9358 3.0411 3.0458 3.0984 3.1000 3.2653 3.2762 3.5353 3.5358 3.5739 3.5809 3.7912 3.7928 3.8788 3.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7261 0.6400 0.0094 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 k = 0.0000 0.4243 0.4899 ( 8623 PWs) bands (ev): -21.1989 -21.1988 -21.0361 -21.0360 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4204 -19.4203 -19.0809 -19.0808 -18.8404 -18.8403 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7078 -6.7061 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4062 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0785 -4.0754 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8995 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5298 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8555 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5283 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243-0.0000 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8856 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5913 -18.4570 -18.4569 -18.2681 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1038 -7.1033 -6.8499 -6.8489 -6.2173 -6.2167 -5.7736 -5.7713 -5.3048 -5.3034 -5.2067 -5.2059 -4.5118 -4.5098 -4.4822 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2894 -1.1614 -1.1559 -0.9430 -0.9378 -0.7602 -0.7510 -0.4405 -0.4372 -0.0664 -0.0653 0.3882 0.3917 2.3836 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7181 2.8325 2.8364 2.9110 2.9128 2.9748 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2239 0.1940 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0707 0.1225 ( 8575 PWs) bands (ev): -21.4821 -21.4821 -20.8025 -20.8024 -20.7612 -20.7612 -20.4771 -20.4770 -20.4688 -20.4687 -20.2943 -20.2943 -19.6788 -19.6788 -19.4175 -19.4175 -19.2236 -19.2235 -18.3700 -18.3699 -18.3504 -18.3504 -18.2065 -18.2064 -11.3710 -11.3709 -10.8143 -10.8141 -10.7269 -10.7265 -9.6316 -9.6315 -9.4655 -9.4651 -9.0139 -9.0135 -7.6129 -7.6118 -7.2204 -7.2201 -7.0188 -7.0173 -5.8429 -5.8409 -5.5680 -5.5656 -5.4706 -5.4686 -5.1522 -5.1479 -4.6319 -4.6289 -4.5770 -4.5743 -4.4572 -4.4540 -3.8381 -3.8337 -3.8051 -3.7990 -3.5415 -3.5359 -3.5000 -3.4945 -3.4174 -3.4100 -3.2905 -3.2901 -3.0932 -3.0874 -2.9854 -2.9814 -2.5633 -2.5602 -2.2525 -2.2516 -2.0799 -2.0792 -1.8804 -1.8779 -1.5825 -1.5791 -1.4727 -1.4631 -0.9943 -0.9935 -0.8659 -0.8597 -0.7379 -0.7311 0.1865 0.1873 0.2030 0.2041 0.6809 0.6835 2.1984 2.1995 2.4785 2.4788 2.5811 2.5829 2.6345 2.6351 2.7036 2.7078 2.7598 2.7615 2.9437 2.9445 3.0790 3.0838 3.1359 3.1372 3.2310 3.2330 3.3662 3.3691 3.5576 3.5588 3.6876 3.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9981 0.9207 0.9171 0.0672 0.0502 0.0012 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 k = 0.2000 0.0707 0.3674 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8857 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5913 -18.4570 -18.4569 -18.2681 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1038 -7.1033 -6.8499 -6.8489 -6.2173 -6.2168 -5.7736 -5.7713 -5.3048 -5.3034 -5.2066 -5.2059 -4.5118 -4.5098 -4.4821 -4.4791 -4.2917 -4.2883 -3.9734 -3.9705 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2894 -1.1614 -1.1559 -0.9430 -0.9378 -0.7602 -0.7510 -0.4404 -0.4372 -0.0664 -0.0653 0.3882 0.3917 2.3836 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7182 2.8325 2.8364 2.9110 2.9128 2.9748 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2239 0.1940 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0707 0.6124 ( 8623 PWs) bands (ev): -21.1989 -21.1988 -21.0361 -21.0361 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4204 -19.4203 -19.0809 -19.0808 -18.8404 -18.8403 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7077 -6.7060 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4062 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0786 -4.0754 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8996 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5299 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8555 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5284 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.2449 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8857 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5912 -18.4570 -18.4569 -18.2681 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1038 -7.1033 -6.8499 -6.8489 -6.2173 -6.2168 -5.7736 -5.7713 -5.3048 -5.3034 -5.2066 -5.2059 -4.5118 -4.5098 -4.4822 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2894 -1.1614 -1.1559 -0.9430 -0.9378 -0.7602 -0.7510 -0.4404 -0.4372 -0.0664 -0.0653 0.3882 0.3917 2.3836 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7181 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2239 0.1940 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2828 0.4899 ( 8607 PWs) bands (ev): -21.1747 -21.1747 -20.9064 -20.9063 -20.8992 -20.8991 -20.8308 -20.8307 -20.5120 -20.5120 -20.4245 -20.4244 -19.2183 -19.2183 -18.9915 -18.9914 -18.8300 -18.8300 -18.6785 -18.6784 -18.6100 -18.6099 -18.5175 -18.5175 -10.8856 -10.8853 -10.8664 -10.8662 -10.2580 -10.2580 -10.1763 -10.1761 -9.6435 -9.6429 -9.6419 -9.6416 -6.9055 -6.9046 -6.9010 -6.8997 -6.8440 -6.8438 -6.2339 -6.2311 -6.1072 -6.1060 -5.7934 -5.7901 -4.9395 -4.9358 -4.4773 -4.4749 -4.4392 -4.4377 -4.4248 -4.4236 -3.9937 -3.9925 -3.9089 -3.9075 -3.6077 -3.6046 -3.5425 -3.5413 -3.3450 -3.3435 -3.2937 -3.2912 -2.9795 -2.9778 -2.9677 -2.9652 -2.0989 -2.0977 -1.7566 -1.7538 -1.7520 -1.7486 -1.7064 -1.7019 -1.3802 -1.3790 -1.2368 -1.2335 -1.2252 -1.2247 -1.0683 -1.0635 -0.8902 -0.8886 -0.7455 -0.7449 -0.5169 -0.5117 -0.1063 -0.1016 2.5112 2.5169 2.6469 2.6541 2.7867 2.7868 2.8635 2.8647 2.8876 2.8895 2.9490 2.9496 3.0489 3.0536 3.1611 3.1716 3.4940 3.4946 3.4986 3.5015 3.7515 3.7550 3.7630 3.7669 3.9867 3.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8237 0.7326 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.0000 ( 8592 PWs) bands (ev): -21.4248 -21.4248 -20.8605 -20.8605 -20.7200 -20.7200 -20.7152 -20.7152 -20.3402 -20.3401 -20.2754 -20.2754 -19.6136 -19.6135 -19.5392 -19.5392 -18.9360 -18.9360 -18.5686 -18.5686 -18.3913 -18.3912 -18.1549 -18.1548 -11.3136 -11.3136 -10.9112 -10.9109 -10.4970 -10.4967 -10.1194 -10.1194 -9.1082 -9.1080 -9.0093 -9.0093 -7.5732 -7.5723 -7.4172 -7.4168 -6.8091 -6.8089 -6.1087 -6.1075 -5.6801 -5.6759 -5.3637 -5.3611 -4.9746 -4.9702 -4.6040 -4.6037 -4.5213 -4.5176 -4.2894 -4.2849 -3.9647 -3.9571 -3.8917 -3.8916 -3.6924 -3.6873 -3.5495 -3.5443 -3.4179 -3.4175 -3.3950 -3.3924 -3.1515 -3.1471 -2.9277 -2.9236 -2.4494 -2.4481 -2.1400 -2.1356 -2.0408 -2.0383 -1.7587 -1.7559 -1.6086 -1.5980 -1.2340 -1.2306 -1.1179 -1.1178 -0.9681 -0.9620 -0.6633 -0.6599 -0.2915 -0.2913 0.3301 0.3309 0.7888 0.7910 2.1471 2.1481 2.3223 2.3223 2.5240 2.5241 2.6218 2.6227 2.7340 2.7403 2.8244 2.8306 2.9701 2.9785 3.0688 3.0754 3.2718 3.2731 3.3520 3.3528 3.5078 3.5089 3.6056 3.6069 3.8200 3.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9650 0.0077 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.3674 ( 8623 PWs) bands (ev): -21.1989 -21.1988 -21.0361 -21.0360 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4204 -19.4203 -19.0809 -19.0808 -18.8404 -18.8403 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9588 -6.9576 -6.7078 -6.7061 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4062 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0785 -4.0753 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8996 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5298 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8555 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5284 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 8607 PWs) bands (ev): -21.1747 -21.1747 -20.9064 -20.9063 -20.8992 -20.8991 -20.8308 -20.8307 -20.5120 -20.5120 -20.4244 -20.4244 -19.2183 -19.2183 -18.9915 -18.9914 -18.8300 -18.8300 -18.6785 -18.6784 -18.6100 -18.6099 -18.5175 -18.5175 -10.8856 -10.8853 -10.8664 -10.8662 -10.2580 -10.2580 -10.1763 -10.1761 -9.6435 -9.6429 -9.6419 -9.6416 -6.9055 -6.9046 -6.9010 -6.8997 -6.8440 -6.8438 -6.2339 -6.2311 -6.1072 -6.1060 -5.7935 -5.7901 -4.9395 -4.9358 -4.4773 -4.4749 -4.4392 -4.4377 -4.4248 -4.4236 -3.9937 -3.9925 -3.9089 -3.9075 -3.6077 -3.6046 -3.5425 -3.5413 -3.3450 -3.3435 -3.2937 -3.2912 -2.9795 -2.9778 -2.9677 -2.9652 -2.0989 -2.0977 -1.7566 -1.7538 -1.7520 -1.7486 -1.7064 -1.7019 -1.3802 -1.3790 -1.2368 -1.2335 -1.2252 -1.2247 -1.0683 -1.0635 -0.8902 -0.8886 -0.7455 -0.7449 -0.5169 -0.5117 -0.1063 -0.1016 2.5112 2.5169 2.6469 2.6541 2.7867 2.7868 2.8635 2.8647 2.8876 2.8895 2.9490 2.9496 3.0489 3.0536 3.1611 3.1716 3.4940 3.4946 3.4986 3.5015 3.7515 3.7550 3.7630 3.7668 3.9867 3.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8237 0.7326 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 8633 PWs) bands (ev): -21.2759 -21.2759 -20.9965 -20.9964 -20.8776 -20.8776 -20.6490 -20.6490 -20.4290 -20.4289 -20.2490 -20.2490 -19.5574 -19.5574 -19.3317 -19.3316 -18.8867 -18.8867 -18.6664 -18.6664 -18.4365 -18.4365 -18.1951 -18.1951 -11.1619 -11.1618 -10.9621 -10.9619 -10.5713 -10.5713 -10.1348 -10.1346 -9.2947 -9.2938 -8.8143 -8.8135 -7.5509 -7.5504 -7.2123 -7.2113 -6.8675 -6.8671 -6.5433 -6.5417 -5.5792 -5.5749 -5.0856 -5.0825 -5.0605 -5.0567 -4.4942 -4.4930 -4.4445 -4.4411 -4.2369 -4.2287 -4.1607 -4.1550 -3.9387 -3.9322 -3.8088 -3.8012 -3.6122 -3.6108 -3.5398 -3.5380 -3.4103 -3.4079 -3.1570 -3.1538 -2.9438 -2.9402 -2.2511 -2.2505 -2.2210 -2.2191 -1.8181 -1.8172 -1.6052 -1.6027 -1.4990 -1.4917 -1.3454 -1.3372 -0.9546 -0.9465 -0.8564 -0.8553 -0.7178 -0.7144 -0.5536 -0.5506 0.0282 0.0311 0.6387 0.6401 2.1896 2.1899 2.4305 2.4320 2.5719 2.5750 2.6906 2.6971 2.7416 2.7450 2.8422 2.8482 3.0741 3.0805 3.0968 3.1020 3.2340 3.2375 3.3412 3.3435 3.6155 3.6175 3.7770 3.7792 3.8689 3.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9989 0.1582 0.1041 0.0044 0.0034 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3536-0.1225 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8857 -20.8856 -20.7955 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5912 -18.4570 -18.4569 -18.2682 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1039 -7.1033 -6.8499 -6.8489 -6.2173 -6.2167 -5.7736 -5.7713 -5.3049 -5.3034 -5.2066 -5.2059 -4.5118 -4.5098 -4.4821 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2893 -1.1614 -1.1558 -0.9430 -0.9378 -0.7602 -0.7510 -0.4404 -0.4372 -0.0664 -0.0653 0.3882 0.3916 2.3836 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7181 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8015 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2240 0.1940 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3536 0.3674 ( 8633 PWs) bands (ev): -21.2755 -21.2755 -21.0024 -21.0023 -20.8666 -20.8666 -20.6575 -20.6574 -20.4269 -20.4269 -20.2476 -20.2476 -19.5580 -19.5580 -19.3319 -19.3319 -18.8864 -18.8864 -18.6661 -18.6660 -18.4369 -18.4368 -18.1951 -18.1951 -11.1623 -11.1620 -10.9608 -10.9603 -10.5739 -10.5738 -10.1338 -10.1335 -9.2920 -9.2916 -8.8163 -8.8161 -7.5466 -7.5462 -7.2456 -7.2446 -6.7754 -6.7729 -6.6139 -6.6116 -5.5716 -5.5670 -5.1491 -5.1474 -4.9615 -4.9593 -4.5591 -4.5567 -4.4609 -4.4588 -4.2219 -4.2145 -4.1100 -4.1070 -3.9713 -3.9687 -3.7836 -3.7821 -3.6198 -3.6173 -3.5147 -3.5128 -3.4058 -3.4034 -3.1836 -3.1810 -2.9663 -2.9627 -2.3043 -2.3030 -2.0200 -2.0159 -1.9335 -1.9313 -1.6660 -1.6657 -1.4577 -1.4542 -1.3230 -1.3203 -1.0612 -1.0542 -0.7917 -0.7859 -0.6983 -0.6949 -0.5181 -0.5156 0.0168 0.0187 0.6156 0.6171 2.2658 2.2666 2.3866 2.3899 2.5523 2.5547 2.6160 2.6166 2.7554 2.7637 2.9366 2.9435 3.0245 3.0266 3.1071 3.1080 3.2622 3.2651 3.3434 3.3455 3.5870 3.5885 3.7840 3.7874 3.8443 3.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9783 0.9774 0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.6124 ( 8638 PWs) bands (ev): -21.1765 -21.1765 -21.0933 -21.0933 -20.9389 -20.9389 -20.5806 -20.5806 -20.4551 -20.4551 -20.2512 -20.2512 -19.3959 -19.3959 -19.3857 -19.3857 -19.0811 -19.0810 -18.6552 -18.6551 -18.2742 -18.2742 -18.2568 -18.2568 -11.1052 -11.1049 -10.9701 -10.9694 -10.8549 -10.8543 -9.8580 -9.8579 -9.2869 -9.2862 -8.8132 -8.8127 -7.3557 -7.3542 -7.3170 -7.3169 -6.8672 -6.8661 -6.8469 -6.8458 -5.2552 -5.2545 -5.2517 -5.2505 -4.8043 -4.8016 -4.6730 -4.6686 -4.4637 -4.4610 -4.2384 -4.2336 -4.1808 -4.1767 -3.9732 -3.9683 -3.8376 -3.8324 -3.6807 -3.6790 -3.4974 -3.4943 -3.3276 -3.3274 -3.2531 -3.2502 -2.9810 -2.9777 -2.3385 -2.3366 -2.2088 -2.2078 -1.9290 -1.9242 -1.5424 -1.5419 -1.5098 -1.5077 -1.0697 -1.0695 -1.0300 -1.0295 -0.8929 -0.8927 -0.7319 -0.7295 -0.3180 -0.3162 0.2890 0.2895 0.3047 0.3056 2.3067 2.3085 2.4459 2.4482 2.5626 2.5626 2.6280 2.6349 2.7248 2.7279 2.7946 2.7966 3.0316 3.0363 3.1869 3.1896 3.2707 3.2720 3.3347 3.3359 3.3417 3.3422 3.6765 3.6787 3.9747 3.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9491 0.9181 0.0149 0.0120 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 k = 0.2000-0.1414 0.0000 ( 8575 PWs) bands (ev): -21.4821 -21.4821 -20.8024 -20.8024 -20.7612 -20.7612 -20.4771 -20.4770 -20.4688 -20.4688 -20.2943 -20.2943 -19.6789 -19.6788 -19.4175 -19.4175 -19.2235 -19.2235 -18.3700 -18.3699 -18.3504 -18.3504 -18.2065 -18.2065 -11.3710 -11.3709 -10.8143 -10.8141 -10.7269 -10.7265 -9.6316 -9.6315 -9.4655 -9.4651 -9.0139 -9.0135 -7.6129 -7.6118 -7.2204 -7.2201 -7.0188 -7.0173 -5.8429 -5.8409 -5.5680 -5.5656 -5.4706 -5.4686 -5.1522 -5.1479 -4.6319 -4.6289 -4.5770 -4.5743 -4.4572 -4.4540 -3.8381 -3.8337 -3.8051 -3.7990 -3.5415 -3.5359 -3.5000 -3.4945 -3.4174 -3.4100 -3.2905 -3.2901 -3.0932 -3.0874 -2.9854 -2.9813 -2.5633 -2.5602 -2.2525 -2.2516 -2.0799 -2.0792 -1.8804 -1.8779 -1.5825 -1.5791 -1.4727 -1.4631 -0.9943 -0.9935 -0.8659 -0.8597 -0.7379 -0.7311 0.1865 0.1873 0.2030 0.2041 0.6809 0.6835 2.1984 2.1994 2.4785 2.4788 2.5811 2.5829 2.6345 2.6351 2.7036 2.7078 2.7598 2.7615 2.9437 2.9445 3.0790 3.0838 3.1359 3.1372 3.2310 3.2330 3.3661 3.3691 3.5576 3.5588 3.6876 3.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9981 0.9207 0.9171 0.0672 0.0502 0.0012 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 k = 0.2000-0.1414 0.2449 ( 8592 PWs) bands (ev): -21.4248 -21.4248 -20.8605 -20.8605 -20.7200 -20.7200 -20.7152 -20.7152 -20.3402 -20.3401 -20.2754 -20.2754 -19.6136 -19.6135 -19.5392 -19.5392 -18.9360 -18.9360 -18.5686 -18.5686 -18.3913 -18.3912 -18.1549 -18.1548 -11.3136 -11.3136 -10.9112 -10.9109 -10.4970 -10.4967 -10.1194 -10.1194 -9.1082 -9.1080 -9.0093 -9.0093 -7.5732 -7.5723 -7.4172 -7.4168 -6.8091 -6.8089 -6.1087 -6.1075 -5.6800 -5.6759 -5.3637 -5.3611 -4.9746 -4.9702 -4.6040 -4.6037 -4.5213 -4.5176 -4.2894 -4.2849 -3.9647 -3.9571 -3.8917 -3.8916 -3.6924 -3.6873 -3.5495 -3.5443 -3.4179 -3.4175 -3.3950 -3.3924 -3.1515 -3.1471 -2.9277 -2.9236 -2.4494 -2.4481 -2.1400 -2.1356 -2.0408 -2.0383 -1.7587 -1.7559 -1.6086 -1.5979 -1.2340 -1.2306 -1.1179 -1.1178 -0.9681 -0.9620 -0.6633 -0.6599 -0.2915 -0.2913 0.3301 0.3309 0.7888 0.7910 2.1471 2.1481 2.3223 2.3223 2.5240 2.5241 2.6218 2.6227 2.7340 2.7403 2.8244 2.8306 2.9701 2.9785 3.0688 3.0754 3.2718 3.2731 3.3520 3.3528 3.5078 3.5089 3.6056 3.6069 3.8200 3.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9649 0.0077 0.0049 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1414 0.4899 ( 8633 PWs) bands (ev): -21.2759 -21.2759 -20.9965 -20.9964 -20.8776 -20.8776 -20.6490 -20.6490 -20.4290 -20.4289 -20.2490 -20.2490 -19.5574 -19.5574 -19.3317 -19.3316 -18.8867 -18.8867 -18.6664 -18.6664 -18.4365 -18.4365 -18.1951 -18.1951 -11.1619 -11.1618 -10.9621 -10.9619 -10.5713 -10.5713 -10.1348 -10.1346 -9.2947 -9.2938 -8.8143 -8.8135 -7.5509 -7.5504 -7.2123 -7.2113 -6.8675 -6.8671 -6.5433 -6.5417 -5.5792 -5.5749 -5.0856 -5.0825 -5.0605 -5.0567 -4.4942 -4.4930 -4.4445 -4.4411 -4.2369 -4.2287 -4.1607 -4.1550 -3.9387 -3.9322 -3.8088 -3.8012 -3.6122 -3.6108 -3.5398 -3.5380 -3.4103 -3.4079 -3.1570 -3.1538 -2.9438 -2.9402 -2.2511 -2.2505 -2.2210 -2.2191 -1.8181 -1.8172 -1.6052 -1.6027 -1.4990 -1.4917 -1.3454 -1.3371 -0.9546 -0.9465 -0.8564 -0.8553 -0.7178 -0.7144 -0.5536 -0.5506 0.0282 0.0311 0.6387 0.6401 2.1896 2.1899 2.4305 2.4320 2.5719 2.5750 2.6906 2.6971 2.7416 2.7450 2.8422 2.8482 3.0741 3.0805 3.0968 3.1020 3.2340 3.2374 3.3412 3.3435 3.6155 3.6175 3.7770 3.7792 3.8689 3.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9989 0.1583 0.1041 0.0044 0.0034 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1414 0.2449 ( 8604 PWs) bands (ev): -21.3084 -21.3084 -20.9689 -20.9689 -20.7772 -20.7772 -20.6191 -20.6191 -20.5974 -20.5974 -20.2664 -20.2664 -19.6139 -19.6139 -19.0790 -19.0790 -18.8590 -18.8590 -18.6425 -18.6424 -18.5744 -18.5743 -18.2608 -18.2608 -11.1478 -11.1477 -10.7642 -10.7642 -10.5752 -10.5748 -9.9199 -9.9195 -9.8512 -9.8509 -8.8783 -8.8780 -7.6018 -7.6014 -6.9588 -6.9586 -6.7348 -6.7334 -6.2159 -6.2140 -6.0756 -6.0727 -5.2034 -5.2025 -5.1261 -5.1246 -4.5065 -4.5043 -4.4319 -4.4292 -4.2594 -4.2560 -4.0538 -4.0526 -3.9076 -3.9066 -3.7528 -3.7502 -3.6409 -3.6401 -3.3641 -3.3623 -3.1876 -3.1847 -3.1610 -3.1592 -3.0035 -3.0020 -2.3574 -2.3561 -2.0554 -2.0537 -1.6540 -1.6497 -1.6295 -1.6242 -1.4660 -1.4603 -1.3412 -1.3346 -1.1922 -1.1854 -0.8463 -0.8382 -0.8342 -0.8290 -0.5470 -0.5437 -0.4131 -0.4109 0.5778 0.5792 2.2714 2.2718 2.4953 2.4960 2.6546 2.6600 2.7312 2.7385 2.8479 2.8559 2.9274 2.9358 3.0411 3.0458 3.0984 3.1000 3.2653 3.2762 3.5353 3.5358 3.5739 3.5809 3.7912 3.7929 3.8788 3.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7260 0.6399 0.0094 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 k = 0.4000 0.1414 0.4899 ( 8623 PWs) bands (ev): -21.1988 -21.1988 -21.0361 -21.0361 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4203 -19.4203 -19.0809 -19.0808 -18.8404 -18.8403 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7078 -6.7061 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4061 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0785 -4.0753 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2093 -3.1647 -3.1614 -2.9018 -2.8996 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5299 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8554 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5284 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.0000 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8857 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5912 -18.4570 -18.4569 -18.2682 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1038 -7.1033 -6.8499 -6.8489 -6.2173 -6.2167 -5.7736 -5.7713 -5.3049 -5.3034 -5.2066 -5.2059 -4.5118 -4.5098 -4.4821 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7072 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2894 -1.1614 -1.1559 -0.9430 -0.9378 -0.7602 -0.7510 -0.4405 -0.4372 -0.0664 -0.0653 0.3882 0.3917 2.3836 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7181 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2239 0.1940 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3536 0.3674 ( 8623 PWs) bands (ev): -21.1988 -21.1988 -21.0361 -21.0361 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4203 -19.4203 -19.0809 -19.0808 -18.8404 -18.8404 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7078 -6.7061 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4061 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0785 -4.0753 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8995 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5298 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8555 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5283 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 8607 PWs) bands (ev): -21.1747 -21.1747 -20.9064 -20.9063 -20.8992 -20.8991 -20.8308 -20.8307 -20.5120 -20.5120 -20.4245 -20.4244 -19.2183 -19.2183 -18.9915 -18.9914 -18.8300 -18.8300 -18.6785 -18.6784 -18.6100 -18.6099 -18.5175 -18.5175 -10.8856 -10.8853 -10.8664 -10.8662 -10.2580 -10.2580 -10.1763 -10.1761 -9.6435 -9.6429 -9.6419 -9.6416 -6.9055 -6.9046 -6.9010 -6.8997 -6.8440 -6.8438 -6.2339 -6.2311 -6.1072 -6.1060 -5.7935 -5.7901 -4.9395 -4.9358 -4.4773 -4.4749 -4.4392 -4.4377 -4.4248 -4.4236 -3.9937 -3.9925 -3.9089 -3.9075 -3.6077 -3.6046 -3.5425 -3.5413 -3.3450 -3.3435 -3.2937 -3.2912 -2.9795 -2.9778 -2.9677 -2.9652 -2.0989 -2.0977 -1.7566 -1.7538 -1.7520 -1.7486 -1.7064 -1.7019 -1.3802 -1.3790 -1.2367 -1.2335 -1.2252 -1.2247 -1.0683 -1.0635 -0.8902 -0.8886 -0.7455 -0.7449 -0.5169 -0.5117 -0.1063 -0.1016 2.5112 2.5169 2.6469 2.6541 2.7867 2.7868 2.8635 2.8647 2.8876 2.8895 2.9490 2.9496 3.0489 3.0536 3.1611 3.1716 3.4940 3.4946 3.4986 3.5015 3.7515 3.7550 3.7630 3.7668 3.9867 3.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8237 0.7326 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.1225 ( 8633 PWs) bands (ev): -21.2755 -21.2755 -21.0024 -21.0023 -20.8666 -20.8666 -20.6574 -20.6574 -20.4269 -20.4269 -20.2476 -20.2476 -19.5580 -19.5580 -19.3319 -19.3318 -18.8864 -18.8864 -18.6661 -18.6660 -18.4369 -18.4368 -18.1951 -18.1951 -11.1623 -11.1620 -10.9608 -10.9603 -10.5739 -10.5738 -10.1338 -10.1335 -9.2919 -9.2916 -8.8163 -8.8161 -7.5466 -7.5462 -7.2456 -7.2446 -6.7754 -6.7729 -6.6139 -6.6116 -5.5716 -5.5670 -5.1491 -5.1474 -4.9615 -4.9593 -4.5591 -4.5567 -4.4609 -4.4588 -4.2219 -4.2145 -4.1100 -4.1069 -3.9713 -3.9687 -3.7836 -3.7821 -3.6198 -3.6173 -3.5148 -3.5128 -3.4058 -3.4034 -3.1836 -3.1810 -2.9663 -2.9627 -2.3043 -2.3030 -2.0200 -2.0159 -1.9335 -1.9313 -1.6659 -1.6656 -1.4577 -1.4542 -1.3230 -1.3203 -1.0612 -1.0542 -0.7917 -0.7859 -0.6983 -0.6949 -0.5181 -0.5156 0.0169 0.0187 0.6156 0.6170 2.2658 2.2666 2.3866 2.3899 2.5523 2.5547 2.6160 2.6166 2.7554 2.7637 2.9366 2.9435 3.0245 3.0266 3.1071 3.1080 3.2622 3.2651 3.3434 3.3455 3.5870 3.5885 3.7840 3.7874 3.8443 3.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9783 0.9774 0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.4899 ( 8623 PWs) bands (ev): -21.1989 -21.1988 -21.0361 -21.0360 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4204 -19.4203 -19.0809 -19.0808 -18.8404 -18.8403 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1536 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7077 -6.7060 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4062 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0785 -4.0753 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8995 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5298 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8555 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5283 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.9798 ( 8638 PWs) bands (ev): -21.1765 -21.1765 -21.0933 -21.0932 -20.9389 -20.9389 -20.5806 -20.5805 -20.4551 -20.4551 -20.2512 -20.2512 -19.3959 -19.3959 -19.3858 -19.3857 -19.0811 -19.0810 -18.6552 -18.6552 -18.2742 -18.2742 -18.2568 -18.2568 -11.1051 -11.1049 -10.9701 -10.9694 -10.8549 -10.8543 -9.8580 -9.8579 -9.2869 -9.2862 -8.8132 -8.8127 -7.3557 -7.3542 -7.3170 -7.3169 -6.8672 -6.8661 -6.8469 -6.8458 -5.2552 -5.2545 -5.2517 -5.2505 -4.8043 -4.8017 -4.6730 -4.6686 -4.4637 -4.4609 -4.2384 -4.2336 -4.1808 -4.1767 -3.9732 -3.9683 -3.8376 -3.8324 -3.6807 -3.6790 -3.4974 -3.4943 -3.3276 -3.3274 -3.2531 -3.2502 -2.9810 -2.9777 -2.3384 -2.3366 -2.2088 -2.2078 -1.9290 -1.9242 -1.5424 -1.5418 -1.5098 -1.5077 -1.0697 -1.0695 -1.0300 -1.0295 -0.8929 -0.8927 -0.7319 -0.7295 -0.3180 -0.3162 0.2890 0.2895 0.3047 0.3056 2.3067 2.3085 2.4459 2.4482 2.5626 2.5626 2.6280 2.6349 2.7248 2.7279 2.7946 2.7966 3.0316 3.0363 3.1869 3.1896 3.2707 3.2720 3.3347 3.3359 3.3417 3.3422 3.6765 3.6787 3.9747 3.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9491 0.9181 0.0149 0.0120 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 k = 0.4000 0.5657-0.0000 ( 8616 PWs) bands (ev): -21.1892 -21.1892 -21.0544 -21.0544 -21.0225 -21.0225 -20.5156 -20.5156 -20.3610 -20.3610 -20.2646 -20.2646 -19.4611 -19.4610 -19.4200 -19.4200 -19.1824 -19.1824 -18.7031 -18.7031 -18.2186 -18.2186 -18.1308 -18.1308 -11.1612 -11.1606 -11.0640 -11.0633 -10.9808 -10.9808 -9.5873 -9.5872 -9.1097 -9.1096 -8.8014 -8.8011 -7.4208 -7.4207 -7.3731 -7.3729 -6.9700 -6.9692 -6.9444 -6.9443 -5.1333 -5.1283 -4.9534 -4.9522 -4.8399 -4.8379 -4.6883 -4.6863 -4.5927 -4.5921 -4.2447 -4.2422 -4.2033 -4.1985 -4.1559 -4.1536 -3.8017 -3.8000 -3.5052 -3.5030 -3.4299 -3.4294 -3.4092 -3.4087 -3.2136 -3.2120 -3.2000 -3.1961 -2.4982 -2.4962 -2.2251 -2.2213 -2.2003 -2.1997 -1.5415 -1.5408 -1.3693 -1.3665 -1.1833 -1.1753 -0.9049 -0.8986 -0.7388 -0.7386 -0.6994 -0.6981 -0.1747 -0.1716 0.4861 0.4882 0.8013 0.8021 2.1284 2.1289 2.1956 2.1963 2.3812 2.3827 2.5043 2.5046 2.5926 2.5931 2.6905 2.6911 3.0199 3.0224 3.2354 3.2373 3.2664 3.2768 3.4055 3.4061 3.4065 3.4115 3.4720 3.4722 4.0521 4.0555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9959 0.1592 0.1535 0.0000 0.0000 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 = 0.4000-0.2828 0.0000 ( 8604 PWs) bands (ev): -21.3084 -21.3084 -20.9689 -20.9689 -20.7772 -20.7772 -20.6191 -20.6191 -20.5975 -20.5975 -20.2664 -20.2664 -19.6139 -19.6139 -19.0790 -19.0790 -18.8590 -18.8590 -18.6424 -18.6424 -18.5744 -18.5743 -18.2608 -18.2608 -11.1478 -11.1477 -10.7642 -10.7642 -10.5752 -10.5748 -9.9199 -9.9195 -9.8512 -9.8509 -8.8783 -8.8780 -7.6018 -7.6014 -6.9588 -6.9586 -6.7348 -6.7334 -6.2158 -6.2140 -6.0756 -6.0727 -5.2034 -5.2025 -5.1261 -5.1246 -4.5065 -4.5043 -4.4319 -4.4292 -4.2594 -4.2560 -4.0538 -4.0526 -3.9076 -3.9066 -3.7528 -3.7503 -3.6409 -3.6401 -3.3641 -3.3623 -3.1876 -3.1846 -3.1610 -3.1592 -3.0036 -3.0020 -2.3575 -2.3561 -2.0554 -2.0537 -1.6540 -1.6497 -1.6295 -1.6242 -1.4660 -1.4604 -1.3412 -1.3345 -1.1922 -1.1854 -0.8463 -0.8381 -0.8342 -0.8290 -0.5470 -0.5437 -0.4131 -0.4109 0.5778 0.5792 2.2714 2.2717 2.4953 2.4960 2.6546 2.6600 2.7312 2.7385 2.8479 2.8559 2.9274 2.9358 3.0411 3.0458 3.0984 3.1000 3.2653 3.2762 3.5353 3.5358 3.5739 3.5809 3.7912 3.7929 3.8788 3.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7260 0.6398 0.0094 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 k = 0.4000-0.2828 0.2449 ( 8633 PWs) bands (ev): -21.2759 -21.2759 -20.9964 -20.9964 -20.8776 -20.8776 -20.6490 -20.6490 -20.4290 -20.4289 -20.2490 -20.2490 -19.5575 -19.5574 -19.3317 -19.3316 -18.8867 -18.8867 -18.6664 -18.6664 -18.4365 -18.4365 -18.1951 -18.1951 -11.1619 -11.1618 -10.9621 -10.9619 -10.5713 -10.5713 -10.1348 -10.1346 -9.2947 -9.2938 -8.8143 -8.8135 -7.5509 -7.5504 -7.2123 -7.2113 -6.8675 -6.8671 -6.5433 -6.5417 -5.5792 -5.5749 -5.0856 -5.0825 -5.0605 -5.0567 -4.4942 -4.4930 -4.4445 -4.4411 -4.2369 -4.2287 -4.1607 -4.1550 -3.9387 -3.9322 -3.8088 -3.8012 -3.6122 -3.6108 -3.5398 -3.5380 -3.4103 -3.4079 -3.1570 -3.1538 -2.9438 -2.9402 -2.2511 -2.2505 -2.2210 -2.2191 -1.8181 -1.8172 -1.6052 -1.6027 -1.4990 -1.4917 -1.3454 -1.3372 -0.9546 -0.9465 -0.8564 -0.8553 -0.7178 -0.7144 -0.5536 -0.5506 0.0282 0.0311 0.6387 0.6401 2.1896 2.1899 2.4305 2.4320 2.5719 2.5750 2.6906 2.6971 2.7416 2.7450 2.8422 2.8482 3.0741 3.0805 3.0968 3.1020 3.2340 3.2374 3.3412 3.3435 3.6155 3.6175 3.7770 3.7793 3.8689 3.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9989 0.1582 0.1041 0.0044 0.0034 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2828 0.4899 ( 8616 PWs) bands (ev): -21.1892 -21.1892 -21.0544 -21.0544 -21.0225 -21.0225 -20.5156 -20.5156 -20.3610 -20.3610 -20.2646 -20.2646 -19.4611 -19.4610 -19.4200 -19.4200 -19.1824 -19.1824 -18.7031 -18.7031 -18.2186 -18.2186 -18.1308 -18.1308 -11.1612 -11.1606 -11.0640 -11.0633 -10.9808 -10.9808 -9.5873 -9.5872 -9.1097 -9.1096 -8.8014 -8.8010 -7.4208 -7.4207 -7.3730 -7.3729 -6.9700 -6.9692 -6.9444 -6.9443 -5.1333 -5.1283 -4.9534 -4.9522 -4.8399 -4.8379 -4.6883 -4.6863 -4.5927 -4.5921 -4.2448 -4.2422 -4.2033 -4.1985 -4.1559 -4.1536 -3.8017 -3.8000 -3.5052 -3.5030 -3.4299 -3.4294 -3.4092 -3.4087 -3.2136 -3.2120 -3.2000 -3.1961 -2.4982 -2.4962 -2.2251 -2.2213 -2.2003 -2.1997 -1.5416 -1.5408 -1.3693 -1.3665 -1.1833 -1.1753 -0.9049 -0.8986 -0.7388 -0.7386 -0.6993 -0.6981 -0.1747 -0.1716 0.4861 0.4882 0.8013 0.8021 2.1284 2.1289 2.1956 2.1963 2.3812 2.3827 2.5043 2.5046 2.5926 2.5931 2.6905 2.6911 3.0199 3.0224 3.2354 3.2373 3.2664 3.2768 3.4055 3.4061 3.4065 3.4115 3.4721 3.4722 4.0521 4.0555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9959 0.1592 0.1535 0.0000 0.0000 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 = 0.4000-0.0707 0.1225 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8856 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5913 -18.4570 -18.4569 -18.2682 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1039 -7.1033 -6.8499 -6.8489 -6.2173 -6.2167 -5.7736 -5.7713 -5.3048 -5.3034 -5.2067 -5.2059 -4.5118 -4.5098 -4.4821 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2894 -1.1614 -1.1558 -0.9430 -0.9378 -0.7602 -0.7510 -0.4405 -0.4372 -0.0664 -0.0653 0.3882 0.3917 2.3836 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7182 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2239 0.1940 0.0347 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0707 0.3674 ( 8633 PWs) bands (ev): -21.2755 -21.2755 -21.0024 -21.0023 -20.8666 -20.8666 -20.6575 -20.6574 -20.4270 -20.4269 -20.2476 -20.2475 -19.5580 -19.5580 -19.3319 -19.3319 -18.8864 -18.8864 -18.6661 -18.6660 -18.4369 -18.4368 -18.1951 -18.1951 -11.1623 -11.1620 -10.9608 -10.9603 -10.5739 -10.5738 -10.1338 -10.1335 -9.2920 -9.2916 -8.8163 -8.8161 -7.5466 -7.5462 -7.2456 -7.2446 -6.7754 -6.7729 -6.6139 -6.6116 -5.5716 -5.5670 -5.1491 -5.1474 -4.9615 -4.9593 -4.5591 -4.5567 -4.4609 -4.4588 -4.2219 -4.2146 -4.1100 -4.1070 -3.9713 -3.9687 -3.7836 -3.7821 -3.6198 -3.6173 -3.5148 -3.5128 -3.4058 -3.4034 -3.1836 -3.1810 -2.9663 -2.9627 -2.3043 -2.3030 -2.0200 -2.0159 -1.9335 -1.9313 -1.6660 -1.6657 -1.4577 -1.4542 -1.3230 -1.3203 -1.0612 -1.0542 -0.7917 -0.7859 -0.6983 -0.6949 -0.5181 -0.5156 0.0168 0.0187 0.6156 0.6171 2.2658 2.2666 2.3866 2.3899 2.5523 2.5547 2.6160 2.6166 2.7554 2.7637 2.9366 2.9435 3.0245 3.0266 3.1071 3.1080 3.2622 3.2651 3.3434 3.3455 3.5870 3.5885 3.7840 3.7874 3.8443 3.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9783 0.9774 0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.6124 ( 8638 PWs) bands (ev): -21.1765 -21.1765 -21.0933 -21.0933 -20.9389 -20.9389 -20.5806 -20.5805 -20.4552 -20.4551 -20.2512 -20.2512 -19.3959 -19.3959 -19.3857 -19.3857 -19.0811 -19.0810 -18.6552 -18.6552 -18.2742 -18.2742 -18.2568 -18.2568 -11.1052 -11.1049 -10.9701 -10.9694 -10.8549 -10.8543 -9.8580 -9.8579 -9.2869 -9.2862 -8.8132 -8.8127 -7.3557 -7.3542 -7.3170 -7.3169 -6.8672 -6.8661 -6.8469 -6.8458 -5.2552 -5.2545 -5.2517 -5.2505 -4.8043 -4.8016 -4.6730 -4.6686 -4.4637 -4.4610 -4.2384 -4.2336 -4.1808 -4.1767 -3.9732 -3.9683 -3.8376 -3.8324 -3.6807 -3.6790 -3.4974 -3.4943 -3.3276 -3.3274 -3.2531 -3.2502 -2.9810 -2.9777 -2.3384 -2.3366 -2.2088 -2.2078 -1.9290 -1.9242 -1.5424 -1.5419 -1.5098 -1.5077 -1.0697 -1.0695 -1.0300 -1.0295 -0.8929 -0.8927 -0.7319 -0.7295 -0.3180 -0.3162 0.2890 0.2895 0.3047 0.3056 2.3067 2.3085 2.4459 2.4482 2.5626 2.5626 2.6280 2.6349 2.7248 2.7279 2.7946 2.7966 3.0316 3.0363 3.1869 3.1896 3.2707 3.2720 3.3347 3.3359 3.3417 3.3422 3.6765 3.6787 3.9747 3.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9491 0.9181 0.0149 0.0120 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 k = 0.0000-0.2121 0.1225 ( 8575 PWs) bands (ev): -21.4821 -21.4821 -20.8024 -20.8024 -20.7612 -20.7612 -20.4771 -20.4770 -20.4688 -20.4688 -20.2943 -20.2943 -19.6788 -19.6788 -19.4175 -19.4175 -19.2236 -19.2235 -18.3700 -18.3699 -18.3504 -18.3504 -18.2065 -18.2064 -11.3710 -11.3709 -10.8143 -10.8141 -10.7269 -10.7265 -9.6316 -9.6315 -9.4655 -9.4651 -9.0139 -9.0135 -7.6129 -7.6118 -7.2204 -7.2201 -7.0188 -7.0173 -5.8429 -5.8409 -5.5680 -5.5656 -5.4706 -5.4686 -5.1522 -5.1479 -4.6319 -4.6289 -4.5770 -4.5743 -4.4572 -4.4540 -3.8381 -3.8337 -3.8051 -3.7990 -3.5415 -3.5359 -3.5000 -3.4945 -3.4174 -3.4100 -3.2905 -3.2901 -3.0932 -3.0874 -2.9854 -2.9813 -2.5633 -2.5602 -2.2525 -2.2516 -2.0799 -2.0793 -1.8804 -1.8778 -1.5825 -1.5791 -1.4727 -1.4631 -0.9943 -0.9935 -0.8659 -0.8597 -0.7379 -0.7311 0.1865 0.1873 0.2030 0.2041 0.6809 0.6835 2.1984 2.1995 2.4785 2.4788 2.5811 2.5829 2.6345 2.6351 2.7036 2.7078 2.7598 2.7615 2.9436 2.9445 3.0790 3.0838 3.1359 3.1372 3.2310 3.2330 3.3662 3.3691 3.5576 3.5588 3.6876 3.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9981 0.9207 0.9171 0.0672 0.0502 0.0012 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 k = 0.0000-0.2121 0.3674 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8857 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5913 -18.4570 -18.4569 -18.2682 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1038 -7.1033 -6.8499 -6.8489 -6.2173 -6.2168 -5.7736 -5.7713 -5.3048 -5.3034 -5.2066 -5.2059 -4.5118 -4.5098 -4.4821 -4.4791 -4.2917 -4.2883 -3.9734 -3.9705 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2894 -1.1614 -1.1559 -0.9430 -0.9378 -0.7602 -0.7510 -0.4404 -0.4372 -0.0664 -0.0653 0.3882 0.3917 2.3836 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7182 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2239 0.1940 0.0347 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4243 0.2449 ( 8604 PWs) bands (ev): -21.3084 -21.3084 -20.9689 -20.9689 -20.7772 -20.7772 -20.6191 -20.6191 -20.5975 -20.5974 -20.2664 -20.2664 -19.6139 -19.6139 -19.0790 -19.0790 -18.8590 -18.8590 -18.6425 -18.6424 -18.5744 -18.5743 -18.2608 -18.2608 -11.1478 -11.1477 -10.7642 -10.7642 -10.5752 -10.5748 -9.9199 -9.9195 -9.8512 -9.8509 -8.8783 -8.8780 -7.6018 -7.6014 -6.9588 -6.9586 -6.7348 -6.7334 -6.2159 -6.2140 -6.0756 -6.0727 -5.2034 -5.2025 -5.1261 -5.1246 -4.5065 -4.5043 -4.4319 -4.4292 -4.2594 -4.2560 -4.0538 -4.0526 -3.9076 -3.9066 -3.7528 -3.7503 -3.6409 -3.6401 -3.3641 -3.3623 -3.1876 -3.1846 -3.1610 -3.1592 -3.0036 -3.0020 -2.3574 -2.3561 -2.0554 -2.0537 -1.6540 -1.6497 -1.6295 -1.6242 -1.4660 -1.4603 -1.3412 -1.3346 -1.1922 -1.1854 -0.8463 -0.8382 -0.8342 -0.8290 -0.5470 -0.5437 -0.4131 -0.4109 0.5778 0.5792 2.2714 2.2717 2.4953 2.4960 2.6546 2.6600 2.7312 2.7385 2.8479 2.8559 2.9274 2.9358 3.0411 3.0458 3.0984 3.1000 3.2653 3.2762 3.5353 3.5358 3.5739 3.5809 3.7912 3.7929 3.8788 3.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7260 0.6398 0.0094 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 k = 0.0000-0.4243 0.4899 ( 8623 PWs) bands (ev): -21.1989 -21.1988 -21.0361 -21.0361 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4203 -19.4203 -19.0809 -19.0808 -18.8404 -18.8404 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7078 -6.7061 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4061 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0785 -4.0753 -3.8482 -3.8447 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8996 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5298 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8554 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5283 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0707 0.1225 ( 8575 PWs) bands (ev): -21.4821 -21.4821 -20.8025 -20.8024 -20.7612 -20.7612 -20.4771 -20.4770 -20.4688 -20.4687 -20.2943 -20.2943 -19.6789 -19.6788 -19.4175 -19.4175 -19.2235 -19.2235 -18.3700 -18.3699 -18.3504 -18.3504 -18.2065 -18.2065 -11.3710 -11.3709 -10.8144 -10.8141 -10.7269 -10.7265 -9.6316 -9.6314 -9.4655 -9.4651 -9.0139 -9.0135 -7.6129 -7.6118 -7.2204 -7.2201 -7.0188 -7.0173 -5.8429 -5.8409 -5.5680 -5.5656 -5.4706 -5.4686 -5.1522 -5.1479 -4.6319 -4.6289 -4.5770 -4.5743 -4.4572 -4.4540 -3.8381 -3.8337 -3.8051 -3.7990 -3.5415 -3.5359 -3.5000 -3.4945 -3.4174 -3.4100 -3.2905 -3.2901 -3.0932 -3.0874 -2.9854 -2.9813 -2.5633 -2.5602 -2.2525 -2.2516 -2.0799 -2.0792 -1.8804 -1.8778 -1.5825 -1.5791 -1.4727 -1.4631 -0.9943 -0.9935 -0.8659 -0.8597 -0.7379 -0.7311 0.1865 0.1873 0.2030 0.2041 0.6809 0.6835 2.1984 2.1994 2.4785 2.4788 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0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0707 0.3674 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8856 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5912 -18.4570 -18.4569 -18.2682 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1038 -7.1033 -6.8499 -6.8489 -6.2173 -6.2167 -5.7736 -5.7713 -5.3048 -5.3034 -5.2067 -5.2059 -4.5118 -4.5098 -4.4822 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2893 -1.1614 -1.1559 -0.9430 -0.9378 -0.7602 -0.7510 -0.4404 -0.4372 -0.0664 -0.0653 0.3882 0.3916 2.3835 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7181 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2240 0.1941 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.2828 0.2449 ( 8602 PWs) bands (ev): -21.3589 -21.3589 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-1.4576 -1.4542 -1.3229 -1.3203 -1.0612 -1.0542 -0.7917 -0.7859 -0.6983 -0.6949 -0.5181 -0.5156 0.0168 0.0187 0.6156 0.6170 2.2658 2.2666 2.3866 2.3899 2.5523 2.5547 2.6160 2.6166 2.7554 2.7637 2.9366 2.9435 3.0245 3.0266 3.1071 3.1080 3.2622 3.2651 3.3434 3.3455 3.5870 3.5885 3.7840 3.7874 3.8443 3.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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-0.4131 -0.4109 0.5778 0.5792 2.2714 2.2717 2.4953 2.4960 2.6546 2.6600 2.7312 2.7385 2.8479 2.8559 2.9274 2.9358 3.0411 3.0458 3.0984 3.1000 3.2653 3.2762 3.5353 3.5358 3.5739 3.5809 3.7912 3.7928 3.8788 3.8800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7261 0.6399 0.0094 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5283 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3536 0.3674 ( 8623 PWs) bands (ev): -21.1989 -21.1988 -21.0361 -21.0361 -20.8525 -20.8525 -20.6630 -20.6630 -20.5722 -20.5722 -20.3231 -20.3231 -19.4204 -19.4203 -19.0809 -19.0808 -18.8404 -18.8403 -18.6442 -18.6441 -18.5966 -18.5966 -18.3492 -18.3492 -11.0532 -11.0530 -10.7802 -10.7798 -10.5010 -10.5005 -10.1540 -10.1537 -9.6726 -9.6721 -9.1041 -9.1038 -7.3039 -7.3030 -6.9589 -6.9576 -6.7078 -6.7061 -6.5598 -6.5575 -5.8832 -5.8805 -5.4077 -5.4062 -4.9552 -4.9537 -4.5414 -4.5389 -4.4084 -4.4056 -4.2890 -4.2851 -4.0785 -4.0753 -3.8482 -3.8448 -3.8301 -3.8274 -3.5796 -3.5744 -3.4734 -3.4685 -3.2124 -3.2094 -3.1647 -3.1614 -2.9018 -2.8996 -2.1323 -2.1303 -2.0432 -2.0412 -1.7656 -1.7635 -1.5298 -1.5273 -1.4533 -1.4481 -1.3025 -1.2963 -1.1139 -1.1045 -0.9543 -0.9466 -0.8613 -0.8555 -0.6564 -0.6528 -0.3905 -0.3868 0.2081 0.2094 2.4591 2.4620 2.5523 2.5559 2.7043 2.7084 2.7515 2.7529 2.8512 2.8519 3.0065 3.0100 3.0446 3.0484 3.1476 3.1523 3.2523 3.2554 3.5284 3.5308 3.5846 3.5878 3.8268 3.8287 3.9836 3.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3536-0.1225 ( 8633 PWs) bands (ev): -21.2759 -21.2759 -20.9965 -20.9964 -20.8776 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0640 0.0484 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5657 0.9798 ( 8638 PWs) bands (ev): -21.1765 -21.1765 -21.0933 -21.0932 -20.9389 -20.9389 -20.5806 -20.5805 -20.4552 -20.4551 -20.2512 -20.2512 -19.3959 -19.3959 -19.3858 -19.3857 -19.0811 -19.0810 -18.6552 -18.6551 -18.2742 -18.2742 -18.2568 -18.2568 -11.1052 -11.1049 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9491 0.9181 0.0149 0.0120 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 k =-0.4000 0.2828 0.2449 ( 8633 PWs) bands (ev): -21.2755 -21.2755 -21.0023 -21.0023 -20.8666 -20.8666 -20.6574 -20.6574 -20.4270 -20.4269 -20.2476 -20.2476 -19.5580 -19.5580 -19.3319 -19.3319 -18.8864 -18.8864 -18.6661 -18.6660 -18.4369 -18.4368 -18.1951 -18.1951 -11.1623 -11.1620 -10.9609 -10.9603 -10.5739 -10.5738 -10.1338 -10.1334 -9.2920 -9.2916 -8.8163 -8.8161 -7.5466 -7.5462 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9783 0.9774 0.0016 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2828 0.4899 ( 8616 PWs) bands (ev): -21.1892 -21.1892 -21.0543 -21.0543 -21.0225 -21.0225 -20.5156 -20.5156 -20.3610 -20.3610 -20.2646 -20.2646 -19.4611 -19.4610 -19.4200 -19.4200 -19.1824 -19.1824 -18.7031 -18.7031 -18.2186 -18.2186 -18.1309 -18.1308 -11.1612 -11.1606 -11.0640 -11.0633 -10.9808 -10.9807 -9.5872 -9.5872 -9.1097 -9.1096 -8.8014 -8.8010 -7.4208 -7.4207 -7.3731 -7.3729 -6.9700 -6.9692 -6.9444 -6.9443 -5.1333 -5.1283 -4.9534 -4.9522 -4.8399 -4.8379 -4.6883 -4.6863 -4.5927 -4.5921 -4.2447 -4.2422 -4.2033 -4.1985 -4.1559 -4.1537 -3.8017 -3.8000 -3.5052 -3.5030 -3.4299 -3.4294 -3.4092 -3.4087 -3.2136 -3.2120 -3.2000 -3.1961 -2.4982 -2.4962 -2.2251 -2.2213 -2.2003 -2.1997 -1.5416 -1.5408 -1.3693 -1.3665 -1.1833 -1.1753 -0.9049 -0.8986 -0.7388 -0.7386 -0.6993 -0.6981 -0.1747 -0.1716 0.4861 0.4882 0.8013 0.8021 2.1284 2.1289 2.1956 2.1963 2.3812 2.3827 2.5043 2.5046 2.5926 2.5931 2.6905 2.6911 3.0199 3.0224 3.2354 3.2373 3.2664 3.2768 3.4055 3.4061 3.4065 3.4115 3.4721 3.4722 4.0521 4.0555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9959 0.1592 0.1535 0.0000 0.0000 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 =-0.4000 0.0707 0.1225 ( 8602 PWs) bands (ev): -21.3589 -21.3589 -20.8856 -20.8856 -20.7956 -20.7955 -20.6624 -20.6624 -20.4800 -20.4799 -20.3380 -20.3379 -19.5322 -19.5322 -19.2717 -19.2717 -18.9198 -18.9198 -18.5913 -18.5912 -18.4570 -18.4569 -18.2682 -18.2681 -11.1712 -11.1711 -10.8666 -10.8663 -10.5256 -10.5251 -10.0389 -10.0388 -9.4811 -9.4806 -9.0848 -9.0843 -7.4524 -7.4518 -7.1039 -7.1033 -6.8499 -6.8489 -6.2173 -6.2167 -5.7736 -5.7713 -5.3049 -5.3034 -5.2066 -5.2059 -4.5118 -4.5098 -4.4821 -4.4791 -4.2917 -4.2883 -3.9734 -3.9704 -3.8078 -3.8047 -3.7116 -3.7071 -3.5958 -3.5928 -3.4412 -3.4379 -3.2684 -3.2648 -3.1332 -3.1318 -3.0161 -3.0127 -2.3651 -2.3628 -2.0881 -2.0874 -1.7801 -1.7768 -1.6320 -1.6295 -1.5838 -1.5762 -1.2923 -1.2893 -1.1614 -1.1558 -0.9430 -0.9378 -0.7602 -0.7510 -0.4404 -0.4372 -0.0664 -0.0653 0.3882 0.3916 2.3835 2.3852 2.5707 2.5737 2.6847 2.6872 2.7131 2.7182 2.8325 2.8364 2.9110 2.9128 2.9749 2.9797 3.0534 3.0595 3.1627 3.1637 3.3596 3.3656 3.5954 3.5973 3.7234 3.7256 3.8014 3.8045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.2240 0.1941 0.0347 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.0707 0.3674 ( 8633 PWs) bands (ev): -21.2759 -21.2759 -20.9965 -20.9964 -20.8776 -20.8776 -20.6490 -20.6490 -20.4290 -20.4289 -20.2490 -20.2490 -19.5575 -19.5574 -19.3317 -19.3316 -18.8867 -18.8867 -18.6664 -18.6663 -18.4365 -18.4365 -18.1951 -18.1951 -11.1619 -11.1618 -10.9621 -10.9619 -10.5713 -10.5713 -10.1348 -10.1346 -9.2947 -9.2938 -8.8143 -8.8135 -7.5509 -7.5504 -7.2123 -7.2113 -6.8675 -6.8671 -6.5433 -6.5417 -5.5792 -5.5749 -5.0856 -5.0825 -5.0605 -5.0567 -4.4942 -4.4930 -4.4445 -4.4411 -4.2369 -4.2287 -4.1607 -4.1550 -3.9387 -3.9322 -3.8088 -3.8012 -3.6122 -3.6108 -3.5398 -3.5380 -3.4103 -3.4079 -3.1570 -3.1538 -2.9438 -2.9402 -2.2511 -2.2506 -2.2210 -2.2191 -1.8181 -1.8172 -1.6052 -1.6027 -1.4990 -1.4917 -1.3454 -1.3371 -0.9546 -0.9465 -0.8564 -0.8553 -0.7178 -0.7144 -0.5535 -0.5506 0.0282 0.0311 0.6387 0.6401 2.1896 2.1899 2.4305 2.4320 2.5719 2.5750 2.6906 2.6971 2.7416 2.7450 2.8422 2.8482 3.0741 3.0805 3.0968 3.1020 3.2340 3.2374 3.3412 3.3435 3.6155 3.6175 3.7770 3.7793 3.8689 3.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9989 0.1583 0.1041 0.0044 0.0034 0.0000 0.0000 0.0000 0.0000 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 2.6678 ev ! total energy = -508.06351256 Ry Harris-Foulkes estimate = -508.06351257 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.13003890 Ry hartree contribution = 210.47732365 Ry xc contribution = -119.24937142 Ry ewald contribution = -266.16058460 Ry smearing contrib. (-TS) = -0.00084130 Ry convergence has been achieved in 25 iterations Writing output data file NO2.save init_run : 25.41s CPU 13.25s WALL ( 1 calls) electrons : 1486.27s CPU 922.58s WALL ( 1 calls) Called by init_run: wfcinit : 24.83s CPU 12.89s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 1233.00s CPU 788.78s WALL ( 26 calls) sum_band : 250.85s CPU 132.46s WALL ( 26 calls) v_of_rho : 0.64s CPU 0.33s WALL ( 26 calls) v_h : 0.05s CPU 0.02s WALL ( 26 calls) v_xc : 0.59s CPU 0.31s WALL ( 26 calls) newd : 1.05s CPU 0.57s WALL ( 26 calls) mix_rho : 0.42s CPU 0.22s WALL ( 26 calls) Called by c_bands: init_us_2 : 2.32s CPU 1.22s WALL ( 3339 calls) cegterg : 1217.71s CPU 780.82s WALL ( 1638 calls) Called by sum_band: sum_band:bec : 10.92s CPU 5.55s WALL ( 1638 calls) addusdens : 0.61s CPU 0.37s WALL ( 26 calls) Called by *egterg: h_psi : 827.09s CPU 479.76s WALL ( 8091 calls) s_psi : 37.68s CPU 21.81s WALL ( 8091 calls) g_psi : 0.74s CPU 0.43s WALL ( 6390 calls) cdiaghg : 264.66s CPU 217.18s WALL ( 7965 calls) cegterg:over : 37.43s CPU 27.38s WALL ( 6390 calls) cegterg:upda : 27.21s CPU 17.93s WALL ( 6390 calls) cegterg:last : 6.80s CPU 6.32s WALL ( 1638 calls) cdiaghg:chol : 11.58s CPU 9.56s WALL ( 7965 calls) cdiaghg:inve : 7.48s CPU 6.60s WALL ( 7965 calls) cdiaghg:para : 16.02s CPU 13.93s WALL ( 15930 calls) Called by h_psi: h_psi:vloc : 726.27s CPU 420.83s WALL ( 8091 calls) h_psi:vnl : 99.19s CPU 57.94s WALL ( 8091 calls) add_vuspsi : 47.16s CPU 27.08s WALL ( 8091 calls) General routines calbec : 78.19s CPU 44.27s WALL ( 9729 calls) fft : 1.67s CPU 0.93s WALL ( 800 calls) ffts : 0.17s CPU 0.09s WALL ( 208 calls) fftw : 882.51s CPU 502.60s WALL ( 2302484 calls) interpolate : 0.62s CPU 0.33s WALL ( 208 calls) Parallel routines fft_scatter : 583.91s CPU 334.98s WALL ( 2303492 calls) PWSCF : 25m27.68s CPU 16m 0.53s WALL This run was terminated on: 16:54: 5 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=