Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 12 1405 1405 227 Max 42 42 13 1411 1411 230 Sum 1503 1503 451 50701 50701 8207 bravais-lattice index = 14 lattice parameter (alat) = 8.9157 a.u. unit-cell volume = 524.6703 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.915727 celldm(2)= 0.742900 celldm(3)= 1.178621 celldm(4)= 0.533980 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.742900 0.000000 ) a(3) = ( 0.000000 0.629360 0.996520 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.346077 -0.850126 ) b(3) = ( 0.000000 0.000000 1.003492 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3146802 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4982601 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3146802 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4982601 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2006984), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4013968), wk = 0.0100000 k( 4) = ( 0.0000000 0.1682596 -0.1062657), wk = 0.0100000 k( 5) = ( 0.0000000 0.1682596 0.0944327), wk = 0.0100000 k( 6) = ( 0.0000000 0.1682596 0.2951311), wk = 0.0100000 k( 7) = ( 0.0000000 0.1682596 -0.5076625), wk = 0.0100000 k( 8) = ( 0.0000000 0.1682596 -0.3069641), wk = 0.0100000 k( 9) = ( 0.0000000 0.3365193 -0.2125315), wk = 0.0100000 k( 10) = ( 0.0000000 0.3365193 -0.0118331), wk = 0.0100000 k( 11) = ( 0.0000000 0.3365193 0.1888653), wk = 0.0100000 k( 12) = ( 0.0000000 0.3365193 -0.6139283), wk = 0.0100000 k( 13) = ( 0.0000000 0.3365193 -0.4132299), wk = 0.0100000 k( 14) = ( 0.0000000 0.5047789 -0.3187972), wk = 0.0100000 k( 15) = ( 0.0000000 0.5047789 -0.1180988), wk = 0.0100000 k( 16) = ( 0.0000000 0.5047789 0.0825996), wk = 0.0100000 k( 17) = ( 0.0000000 0.5047789 -0.7201940), wk = 0.0100000 k( 18) = ( 0.0000000 0.5047789 -0.5194956), wk = 0.0100000 k( 19) = ( 0.0000000 -0.6730385 0.4250630), wk = 0.0050000 k( 20) = ( 0.0000000 -0.6730385 0.6257614), wk = 0.0100000 k( 21) = ( 0.0000000 -0.6730385 0.8264598), wk = 0.0100000 k( 22) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 23) = ( 0.2000000 -0.0000000 0.2006984), wk = 0.0200000 k( 24) = ( 0.2000000 -0.0000000 0.4013968), wk = 0.0200000 k( 25) = ( 0.2000000 0.1682596 -0.1062657), wk = 0.0200000 k( 26) = ( 0.2000000 0.1682596 0.0944327), wk = 0.0200000 k( 27) = ( 0.2000000 0.1682596 0.2951311), wk = 0.0200000 k( 28) = ( 0.2000000 0.1682596 -0.5076625), wk = 0.0200000 k( 29) = ( 0.2000000 0.1682596 -0.3069641), wk = 0.0200000 k( 30) = ( 0.2000000 0.3365193 -0.2125315), wk = 0.0200000 k( 31) = ( 0.2000000 0.3365193 -0.0118331), wk = 0.0200000 k( 32) = ( 0.2000000 0.3365193 0.1888653), wk = 0.0200000 k( 33) = ( 0.2000000 0.3365193 -0.6139283), wk = 0.0200000 k( 34) = ( 0.2000000 0.3365193 -0.4132299), wk = 0.0200000 k( 35) = ( 0.2000000 0.5047789 -0.3187972), wk = 0.0200000 k( 36) = ( 0.2000000 0.5047789 -0.1180988), wk = 0.0200000 k( 37) = ( 0.2000000 0.5047789 0.0825996), wk = 0.0200000 k( 38) = ( 0.2000000 0.5047789 -0.7201940), wk = 0.0200000 k( 39) = ( 0.2000000 0.5047789 -0.5194956), wk = 0.0200000 k( 40) = ( 0.2000000 -0.6730385 0.4250630), wk = 0.0100000 k( 41) = ( 0.2000000 -0.6730385 0.6257614), wk = 0.0200000 k( 42) = ( 0.2000000 -0.6730385 0.8264598), wk = 0.0200000 k( 43) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 44) = ( 0.4000000 -0.0000000 0.2006984), wk = 0.0200000 k( 45) = ( 0.4000000 -0.0000000 0.4013968), wk = 0.0200000 k( 46) = ( 0.4000000 0.1682596 -0.1062657), wk = 0.0200000 k( 47) = ( 0.4000000 0.1682596 0.0944327), wk = 0.0200000 k( 48) = ( 0.4000000 0.1682596 0.2951311), wk = 0.0200000 k( 49) = ( 0.4000000 0.1682596 -0.5076625), wk = 0.0200000 k( 50) = ( 0.4000000 0.1682596 -0.3069641), wk = 0.0200000 k( 51) = ( 0.4000000 0.3365193 -0.2125315), wk = 0.0200000 k( 52) = ( 0.4000000 0.3365193 -0.0118331), wk = 0.0200000 k( 53) = ( 0.4000000 0.3365193 0.1888653), wk = 0.0200000 k( 54) = ( 0.4000000 0.3365193 -0.6139283), wk = 0.0200000 k( 55) = ( 0.4000000 0.3365193 -0.4132299), wk = 0.0200000 k( 56) = ( 0.4000000 0.5047789 -0.3187972), wk = 0.0200000 k( 57) = ( 0.4000000 0.5047789 -0.1180988), wk = 0.0200000 k( 58) = ( 0.4000000 0.5047789 0.0825996), wk = 0.0200000 k( 59) = ( 0.4000000 0.5047789 -0.7201940), wk = 0.0200000 k( 60) = ( 0.4000000 0.5047789 -0.5194956), wk = 0.0200000 k( 61) = ( 0.4000000 -0.6730385 0.4250630), wk = 0.0100000 k( 62) = ( 0.4000000 -0.6730385 0.6257614), wk = 0.0200000 k( 63) = ( 0.4000000 -0.6730385 0.8264598), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0100000 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0100000 k( 14) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0100000 k( 15) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0100000 k( 16) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0100000 k( 17) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0100000 k( 18) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0100000 k( 19) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0050000 k( 20) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0100000 k( 21) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0100000 k( 22) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0100000 k( 23) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0200000 k( 25) = ( 0.2000000 0.1250000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.1250000 0.2000000), wk = 0.0200000 k( 27) = ( 0.2000000 0.1250000 0.4000000), wk = 0.0200000 k( 28) = ( 0.2000000 0.1250000 -0.4000000), wk = 0.0200000 k( 29) = ( 0.2000000 0.1250000 -0.2000000), wk = 0.0200000 k( 30) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 0.2500000 0.2000000), wk = 0.0200000 k( 32) = ( 0.2000000 0.2500000 0.4000000), wk = 0.0200000 k( 33) = ( 0.2000000 0.2500000 -0.4000000), wk = 0.0200000 k( 34) = ( 0.2000000 0.2500000 -0.2000000), wk = 0.0200000 k( 35) = ( 0.2000000 0.3750000 0.0000000), wk = 0.0200000 k( 36) = ( 0.2000000 0.3750000 0.2000000), wk = 0.0200000 k( 37) = ( 0.2000000 0.3750000 0.4000000), wk = 0.0200000 k( 38) = ( 0.2000000 0.3750000 -0.4000000), wk = 0.0200000 k( 39) = ( 0.2000000 0.3750000 -0.2000000), wk = 0.0200000 k( 40) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 41) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0200000 k( 42) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0200000 k( 43) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0100000 k( 44) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0200000 k( 46) = ( 0.4000000 0.1250000 0.0000000), wk = 0.0200000 k( 47) = ( 0.4000000 0.1250000 0.2000000), wk = 0.0200000 k( 48) = ( 0.4000000 0.1250000 0.4000000), wk = 0.0200000 k( 49) = ( 0.4000000 0.1250000 -0.4000000), wk = 0.0200000 k( 50) = ( 0.4000000 0.1250000 -0.2000000), wk = 0.0200000 k( 51) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0200000 k( 52) = ( 0.4000000 0.2500000 0.2000000), wk = 0.0200000 k( 53) = ( 0.4000000 0.2500000 0.4000000), wk = 0.0200000 k( 54) = ( 0.4000000 0.2500000 -0.4000000), wk = 0.0200000 k( 55) = ( 0.4000000 0.2500000 -0.2000000), wk = 0.0200000 k( 56) = ( 0.4000000 0.3750000 0.0000000), wk = 0.0200000 k( 57) = ( 0.4000000 0.3750000 0.2000000), wk = 0.0200000 k( 58) = ( 0.4000000 0.3750000 0.4000000), wk = 0.0200000 k( 59) = ( 0.4000000 0.3750000 -0.4000000), wk = 0.0200000 k( 60) = ( 0.4000000 0.3750000 -0.2000000), wk = 0.0200000 k( 61) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 62) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0200000 k( 63) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0200000 Dense grid: 50701 G-vectors FFT dimensions: ( 54, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 376, 68) NL pseudopotentials 0.36 Mb ( 188, 124) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1411) G-vector shells 0.01 Mb ( 1345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 376, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.26 Mb ( 124, 2, 68) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.99717, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 44.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 14.1 secs total energy = -535.55087468 Ry Harris-Foulkes estimate = -538.00765171 Ry estimated scf accuracy < 2.93312935 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.2 secs total energy = -529.58558748 Ry Harris-Foulkes estimate = -542.04464870 Ry estimated scf accuracy < 54.16403260 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-03, avg # of iterations = 2.7 total cpu time spent up to now is 41.3 secs total energy = -537.46706640 Ry Harris-Foulkes estimate = -537.52277359 Ry estimated scf accuracy < 0.59395357 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 49.0 secs total energy = -537.42207550 Ry Harris-Foulkes estimate = -537.47771133 Ry estimated scf accuracy < 0.38424784 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 56.8 secs total energy = -537.39971123 Ry Harris-Foulkes estimate = -537.43225941 Ry estimated scf accuracy < 0.17292674 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 2.4 total cpu time spent up to now is 65.5 secs total energy = -537.39634244 Ry Harris-Foulkes estimate = -537.40961860 Ry estimated scf accuracy < 0.05218586 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-05, avg # of iterations = 2.4 total cpu time spent up to now is 74.4 secs total energy = -537.39974815 Ry Harris-Foulkes estimate = -537.40106862 Ry estimated scf accuracy < 0.00772081 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 82.9 secs total energy = -537.39971519 Ry Harris-Foulkes estimate = -537.40030083 Ry estimated scf accuracy < 0.00292085 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-06, avg # of iterations = 2.0 total cpu time spent up to now is 92.0 secs total energy = -537.39975194 Ry Harris-Foulkes estimate = -537.39989325 Ry estimated scf accuracy < 0.00063066 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 2.6 total cpu time spent up to now is 101.2 secs total energy = -537.39976170 Ry Harris-Foulkes estimate = -537.39980208 Ry estimated scf accuracy < 0.00014976 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.3 total cpu time spent up to now is 110.2 secs total energy = -537.39977155 Ry Harris-Foulkes estimate = -537.39977706 Ry estimated scf accuracy < 0.00001604 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 2.7 total cpu time spent up to now is 119.8 secs total energy = -537.39977433 Ry Harris-Foulkes estimate = -537.39977440 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 130.7 secs total energy = -537.39977439 Ry Harris-Foulkes estimate = -537.39977447 Ry estimated scf accuracy < 0.00000036 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 138.6 secs total energy = -537.39977443 Ry Harris-Foulkes estimate = -537.39977443 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 1.4 total cpu time spent up to now is 146.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6339 PWs) bands (ev): -63.1515 -63.1515 -63.1477 -63.1477 -35.2999 -35.2999 -35.2763 -35.2763 -34.4207 -34.4207 -34.3915 -34.3915 -34.1541 -34.1541 -34.1482 -34.1482 -17.5690 -17.5690 -17.0726 -17.0726 -16.9482 -16.9482 -16.9388 -16.9388 -0.7914 -0.7914 -0.0625 -0.0625 0.3791 0.3791 0.8162 0.8162 0.9346 0.9346 0.9537 0.9537 1.1239 1.1239 1.3761 1.3761 2.0308 2.0308 2.2978 2.2978 2.3349 2.3349 2.5814 2.5814 7.8605 7.8605 7.9290 7.9290 8.0396 8.0396 8.1550 8.1550 8.2588 8.2588 8.8216 8.8216 8.8907 8.8907 9.0016 9.0016 9.8049 9.8049 10.4012 10.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2007 ( 6344 PWs) bands (ev): -63.1514 -63.1514 -63.1482 -63.1482 -35.2977 -35.2977 -35.2786 -35.2786 -34.4178 -34.4178 -34.3943 -34.3943 -34.1537 -34.1537 -34.1491 -34.1491 -17.5133 -17.5133 -17.0748 -17.0748 -16.9903 -16.9903 -16.9555 -16.9555 -0.6241 -0.6241 0.0140 0.0140 0.4811 0.4811 0.7695 0.7695 0.9094 0.9094 1.0095 1.0095 1.0822 1.0822 1.3378 1.3378 1.9182 1.9182 2.0492 2.0492 2.2626 2.2626 2.5266 2.5266 7.9534 7.9534 8.0262 8.0262 8.1345 8.1345 8.2112 8.2112 8.3008 8.3008 8.7956 8.7956 8.8826 8.8826 9.0331 9.0331 9.8007 9.8007 10.5786 10.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4014 ( 6365 PWs) bands (ev): -63.1510 -63.1510 -63.1507 -63.1507 -35.2921 -35.2921 -35.2847 -35.2847 -34.4108 -34.4108 -34.4017 -34.4017 -34.1527 -34.1527 -34.1508 -34.1508 -17.3657 -17.3657 -17.1822 -17.1822 -17.0120 -17.0120 -16.9828 -16.9828 -0.2047 -0.2047 0.1119 0.1119 0.6076 0.6076 0.6616 0.6616 0.9060 0.9060 0.9869 0.9869 1.1181 1.1181 1.4144 1.4144 1.4489 1.4489 1.6887 1.6887 2.2513 2.2513 2.3806 2.3806 8.0984 8.0984 8.1440 8.1440 8.3211 8.3211 8.3461 8.3461 8.3892 8.3892 8.5883 8.5883 8.9649 8.9649 9.0111 9.0111 9.9245 9.9245 10.3092 10.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.9410 0.9410 0.4009 0.4009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.1063 ( 6344 PWs) bands (ev): -63.1512 -63.1512 -63.1481 -63.1481 -35.3002 -35.3002 -35.2774 -35.2774 -34.4213 -34.4213 -34.3922 -34.3922 -34.1550 -34.1550 -34.1504 -34.1504 -17.5300 -17.5300 -17.0721 -17.0721 -16.9588 -16.9588 -16.9504 -16.9504 -0.6927 -0.6927 -0.0164 -0.0164 0.3963 0.3963 0.7372 0.7372 0.7825 0.7825 1.0536 1.0536 1.2022 1.2022 1.4146 1.4146 1.7917 1.7917 2.2278 2.2278 2.2647 2.2647 2.5318 2.5318 7.9708 7.9708 8.0086 8.0086 8.0628 8.0628 8.1536 8.1536 8.3068 8.3068 8.8353 8.8353 8.9226 8.9226 9.0869 9.0869 9.6959 9.6959 10.4879 10.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.0944 ( 6352 PWs) bands (ev): -63.1518 -63.1518 -63.1486 -63.1486 -35.2987 -35.2987 -35.2791 -35.2791 -34.4187 -34.4187 -34.3953 -34.3953 -34.1555 -34.1555 -34.1499 -34.1499 -17.5182 -17.5182 -17.0712 -17.0712 -16.9695 -16.9695 -16.9539 -16.9539 -0.6618 -0.6618 -0.0205 -0.0205 0.5114 0.5114 0.6116 0.6116 0.8728 0.8728 1.0957 1.0957 1.1772 1.1772 1.3267 1.3267 1.7950 1.7950 2.2007 2.2007 2.2573 2.2573 2.4994 2.4994 7.9717 7.9717 8.0100 8.0100 8.1220 8.1220 8.1923 8.1923 8.2291 8.2291 8.7925 8.7925 8.9185 8.9185 9.0326 9.0326 9.7584 9.7584 10.6795 10.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683 0.2951 ( 6337 PWs) bands (ev): -63.1503 -63.1503 -63.1479 -63.1479 -35.2933 -35.2933 -35.2843 -35.2843 -34.4112 -34.4112 -34.4024 -34.4024 -34.1550 -34.1550 -34.1504 -34.1504 -17.4074 -17.4074 -17.1104 -17.1104 -17.0274 -17.0274 -16.9758 -16.9758 -0.3428 -0.3428 0.1032 0.1032 0.5288 0.5288 0.7836 0.7836 0.8361 0.8361 1.0521 1.0521 1.1532 1.1532 1.2129 1.2129 1.4008 1.4008 1.9930 1.9930 2.2468 2.2468 2.3900 2.3900 8.1194 8.1194 8.1432 8.1432 8.2297 8.2297 8.2995 8.2995 8.3227 8.3227 8.6290 8.6290 8.9585 8.9585 8.9876 8.9876 9.8884 9.8884 10.3579 10.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.5077 ( 6350 PWs) bands (ev): -63.1501 -63.1501 -63.1493 -63.1493 -35.2918 -35.2918 -35.2861 -35.2861 -34.4116 -34.4116 -34.4022 -34.4022 -34.1542 -34.1542 -34.1517 -34.1517 -17.2765 -17.2765 -17.2376 -17.2376 -17.0069 -17.0069 -17.0035 -17.0035 0.0161 0.0161 0.0960 0.0960 0.4873 0.4873 0.5541 0.5541 0.9515 0.9515 1.0005 1.0005 1.1083 1.1083 1.1830 1.1830 1.5332 1.5332 1.6623 1.6623 2.2614 2.2614 2.3439 2.3439 8.1826 8.1826 8.1996 8.1996 8.3024 8.3024 8.3332 8.3332 8.4592 8.4592 8.5469 8.5469 8.9212 8.9212 9.0129 9.0129 9.9206 9.9206 10.2255 10.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9762 0.9762 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1683-0.3070 ( 6350 PWs) bands (ev): -63.1512 -63.1512 -63.1484 -63.1484 -35.2975 -35.2975 -35.2803 -35.2803 -34.4185 -34.4185 -34.3951 -34.3951 -34.1541 -34.1541 -34.1517 -34.1517 -17.4385 -17.4385 -17.0884 -17.0884 -17.0193 -17.0193 -16.9723 -16.9723 -0.4163 -0.4163 0.1324 0.1324 0.4506 0.4506 0.6247 0.6247 0.8405 0.8405 1.0345 1.0345 1.1864 1.1864 1.3910 1.3910 1.4866 1.4866 1.9937 1.9937 2.2051 2.2051 2.4697 2.4697 8.0755 8.0755 8.1359 8.1359 8.1589 8.1589 8.2232 8.2232 8.4194 8.4194 8.7463 8.7463 8.9484 8.9484 9.0757 9.0757 9.6753 9.6753 10.5858 10.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0680 0.0680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.2125 ( 6356 PWs) bands (ev): -63.1508 -63.1508 -63.1490 -63.1490 -35.3011 -35.3011 -35.2803 -35.2803 -34.4234 -34.4234 -34.3943 -34.3943 -34.1575 -34.1575 -34.1547 -34.1547 -17.4296 -17.4296 -17.0705 -17.0705 -16.9913 -16.9913 -16.9774 -16.9774 -0.4624 -0.4624 0.1077 0.1077 0.3128 0.3128 0.5684 0.5684 0.7798 0.7798 1.1698 1.1698 1.2537 1.2537 1.2675 1.2675 1.4259 1.4259 2.1203 2.1203 2.1925 2.1925 2.4227 2.4227 7.9818 7.9818 8.0961 8.0961 8.1725 8.1725 8.2476 8.2476 8.4047 8.4047 8.7748 8.7748 9.0229 9.0229 9.0536 9.0536 9.5406 9.5406 10.8200 10.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1767 0.1767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.0118 ( 6352 PWs) bands (ev): -63.1503 -63.1503 -63.1490 -63.1490 -35.2998 -35.2998 -35.2813 -35.2813 -34.4204 -34.4204 -34.3971 -34.3971 -34.1581 -34.1581 -34.1540 -34.1540 -17.4527 -17.4527 -17.0785 -17.0785 -16.9719 -16.9719 -16.9649 -16.9649 -0.5170 -0.5170 0.0118 0.0118 0.4019 0.4019 0.6685 0.6685 0.7247 0.7247 1.1129 1.1129 1.2560 1.2560 1.4329 1.4329 1.4897 1.4897 2.1038 2.1038 2.1368 2.1368 2.3715 2.3715 8.0492 8.0492 8.0891 8.0891 8.1974 8.1974 8.2333 8.2333 8.2769 8.2769 8.7417 8.7417 9.0283 9.0283 9.0847 9.0847 9.6058 9.6058 10.6226 10.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365 0.1889 ( 6341 PWs) bands (ev): -63.1504 -63.1504 -63.1477 -63.1477 -35.2951 -35.2951 -35.2859 -35.2859 -34.4130 -34.4130 -34.4045 -34.4045 -34.1585 -34.1585 -34.1534 -34.1534 -17.3863 -17.3863 -17.0679 -17.0679 -17.0406 -17.0406 -16.9782 -16.9782 -0.3351 -0.3351 0.0944 0.0944 0.4368 0.4368 0.7438 0.7438 0.8496 0.8496 1.0205 1.0205 1.0410 1.0410 1.2950 1.2950 1.4144 1.4144 2.0202 2.0202 2.1772 2.1772 2.2993 2.2993 8.1200 8.1200 8.1670 8.1670 8.2637 8.2637 8.3066 8.3066 8.3317 8.3317 8.6052 8.6052 8.9772 8.9772 9.0092 9.0092 9.7882 9.7882 10.3175 10.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9966 0.9966 0.9787 0.9787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.6139 ( 6337 PWs) bands (ev): -63.1515 -63.1515 -63.1458 -63.1458 -35.2933 -35.2933 -35.2878 -35.2878 -34.4137 -34.4137 -34.4036 -34.4036 -34.1582 -34.1582 -34.1537 -34.1537 -17.2542 -17.2542 -17.1776 -17.1776 -17.0401 -17.0401 -17.0051 -17.0051 0.0177 0.0177 0.2169 0.2169 0.4027 0.4027 0.4541 0.4541 0.7741 0.7741 0.8909 0.8909 1.0684 1.0684 1.2464 1.2464 1.4831 1.4831 1.8737 1.8737 2.2268 2.2268 2.2801 2.2801 8.1376 8.1376 8.2317 8.2317 8.3316 8.3316 8.3604 8.3604 8.4703 8.4703 8.5193 8.5193 8.8731 8.8731 8.9527 8.9527 9.9772 9.9772 10.1550 10.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9789 0.9789 0.8479 0.8479 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3365-0.4132 ( 6341 PWs) bands (ev): -63.1491 -63.1491 -63.1488 -63.1488 -35.2984 -35.2984 -35.2828 -35.2828 -34.4205 -34.4205 -34.3969 -34.3969 -34.1577 -34.1577 -34.1543 -34.1543 -17.3254 -17.3254 -17.1078 -17.1078 -17.0352 -17.0352 -17.0060 -17.0060 -0.1663 -0.1663 0.3228 0.3228 0.3435 0.3435 0.3878 0.3878 0.8118 0.8118 0.8857 0.8857 1.0845 1.0845 1.2275 1.2275 1.5700 1.5700 1.9731 1.9731 2.1762 2.1762 2.3805 2.3805 8.0712 8.0712 8.1167 8.1167 8.2947 8.2947 8.3166 8.3166 8.4819 8.4819 8.7043 8.7043 8.9251 8.9251 8.9438 8.9438 9.6736 9.6736 10.5908 10.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9929 0.9929 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5048-0.3188 ( 6340 PWs) bands (ev): -63.1499 -63.1499 -63.1474 -63.1474 -35.3018 -35.3018 -35.2829 -35.2829 -34.4252 -34.4252 -34.3963 -34.3963 -34.1612 -34.1612 -34.1567 -34.1567 -17.3124 -17.3124 -17.0662 -17.0662 -17.0284 -17.0284 -17.0180 -17.0180 -0.3082 -0.3082 0.2609 0.2609 0.3178 0.3178 0.3961 0.3961 0.7353 0.7353 0.8225 0.8225 1.1164 1.1164 1.3230 1.3230 1.5509 1.5509 2.0874 2.0874 2.1710 2.1710 2.3077 2.3077 7.9416 7.9416 8.0245 8.0245 8.3316 8.3316 8.3628 8.3628 8.4879 8.4879 8.7307 8.7307 8.8457 8.8457 8.9830 8.9830 9.6519 9.6519 10.7963 10.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 0.9788 0.8236 0.8236 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5048-0.1181 ( 6323 PWs) bands (ev): -63.1483 -63.1483 -63.1469 -63.1469 -35.3003 -35.3003 -35.2839 -35.2839 -34.4222 -34.4222 -34.3988 -34.3988 -34.1600 -34.1600 -34.1576 -34.1576 -17.3452 -17.3452 -17.0949 -17.0949 -16.9969 -16.9969 -16.9874 -16.9874 -0.2914 -0.2914 0.0767 0.0767 0.2535 0.2535 0.5548 0.5548 0.8125 0.8125 1.0492 1.0492 1.2039 1.2039 1.3170 1.3170 1.4679 1.4679 2.0167 2.0167 2.0463 2.0463 2.2364 2.2364 8.0625 8.0625 8.1514 8.1514 8.2433 8.2433 8.3613 8.3613 8.4092 8.4092 8.6946 8.6946 8.9349 8.9349 9.0531 9.0531 9.5822 9.5822 10.5701 10.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8392 0.8392 0.1334 0.1334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5048 0.0826 ( 6335 PWs) bands (ev): -63.1502 -63.1502 -63.1466 -63.1466 -35.2958 -35.2958 -35.2885 -35.2885 -34.4149 -34.4149 -34.4064 -34.4064 -34.1601 -34.1601 -34.1577 -34.1577 -17.3139 -17.3139 -17.1131 -17.1131 -17.0108 -17.0108 -16.9891 -16.9891 -0.1874 -0.1874 0.0678 0.0678 0.3326 0.3326 0.6349 0.6349 0.9425 0.9425 0.9598 0.9598 1.0687 1.0687 1.3851 1.3851 1.3940 1.3940 1.8239 1.8239 2.0754 2.0754 2.1593 2.1593 8.2154 8.2154 8.2383 8.2383 8.3247 8.3247 8.3513 8.3513 8.3909 8.3909 8.5482 8.5482 8.9640 8.9640 9.0022 9.0022 9.7263 9.7263 10.1649 10.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872 0.9158 0.9158 0.3717 0.3717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5048-0.7202 ( 6338 PWs) bands (ev): -63.1499 -63.1499 -63.1470 -63.1470 -35.2949 -35.2949 -35.2896 -35.2896 -34.4156 -34.4156 -34.4057 -34.4057 -34.1613 -34.1613 -34.1568 -34.1568 -17.2280 -17.2280 -17.1453 -17.1453 -17.0532 -17.0532 -17.0026 -17.0026 -0.0160 -0.0160 0.2136 0.2136 0.3051 0.3051 0.4174 0.4174 0.7973 0.7973 0.8258 0.8258 1.1029 1.1029 1.4011 1.4011 1.4828 1.4828 1.8066 1.8066 2.1122 2.1122 2.1884 2.1884 8.1274 8.1274 8.2409 8.2409 8.3429 8.3429 8.4124 8.4124 8.4786 8.4786 8.5412 8.5412 8.8839 8.8839 8.9002 8.9002 9.9327 9.9327 10.1176 10.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9526 0.9526 0.1089 0.1089 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5048-0.5195 ( 6352 PWs) bands (ev): -63.1499 -63.1499 -63.1487 -63.1487 -35.2997 -35.2997 -35.2852 -35.2852 -34.4226 -34.4226 -34.3990 -34.3990 -34.1619 -34.1619 -34.1565 -34.1565 -17.2311 -17.2311 -17.1188 -17.1188 -17.0466 -17.0466 -17.0313 -17.0313 -0.1167 -0.1167 0.2290 0.2290 0.4015 0.4015 0.4232 0.4232 0.6395 0.6395 0.7578 0.7578 0.9772 0.9772 1.3044 1.3044 1.7226 1.7226 1.9717 1.9717 2.1299 2.1299 2.2719 2.2719 8.0240 8.0240 8.0411 8.0411 8.3569 8.3569 8.4092 8.4092 8.5012 8.5012 8.6980 8.6980 8.8198 8.8198 8.8680 8.8680 9.7945 9.7945 10.5770 10.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8778 0.8778 0.1336 0.1336 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6730 0.4251 ( 6372 PWs) bands (ev): -63.1515 -63.1515 -63.1497 -63.1497 -35.3026 -35.3026 -35.2842 -35.2842 -34.4264 -34.4264 -34.3974 -34.3974 -34.1634 -34.1634 -34.1578 -34.1578 -17.2506 -17.2506 -17.0585 -17.0585 -17.0526 -17.0526 -17.0446 -17.0446 -0.3035 -0.3035 0.2642 0.2642 0.4284 0.4284 0.4805 0.4805 0.5324 0.5324 0.6996 0.6996 1.0538 1.0538 1.3415 1.3415 1.6347 1.6347 2.1041 2.1041 2.2088 2.2088 2.2172 2.2172 7.9164 7.9164 7.9604 7.9604 8.3711 8.3711 8.4035 8.4035 8.5125 8.5125 8.7168 8.7168 8.7695 8.7695 8.9240 8.9240 9.7661 9.7661 10.7832 10.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7170 0.7170 0.1903 0.1903 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6730 0.6258 ( 6327 PWs) bands (ev): -63.1494 -63.1494 -63.1461 -63.1461 -35.3003 -35.3003 -35.2856 -35.2856 -34.4231 -34.4231 -34.3996 -34.3996 -34.1625 -34.1625 -34.1578 -34.1578 -17.2445 -17.2445 -17.1124 -17.1124 -17.0373 -17.0373 -17.0130 -17.0130 -0.1716 -0.1716 0.1451 0.1451 0.3281 0.3281 0.3933 0.3933 0.7853 0.7853 0.8572 0.8572 0.9963 0.9963 1.3915 1.3915 1.6232 1.6232 2.0035 2.0035 2.0442 2.0442 2.1964 2.1964 8.0401 8.0401 8.0600 8.0600 8.3711 8.3711 8.3895 8.3895 8.5045 8.5045 8.6919 8.6919 8.8069 8.8069 8.9256 8.9256 9.7404 9.7404 10.5707 10.5707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7169 0.7169 0.3958 0.3958 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6730 0.8265 ( 6338 PWs) bands (ev): -63.1489 -63.1489 -63.1480 -63.1480 -35.2958 -35.2958 -35.2901 -35.2901 -34.4161 -34.4161 -34.4070 -34.4070 -34.1612 -34.1612 -34.1593 -34.1593 -17.2203 -17.2203 -17.1735 -17.1735 -17.0139 -17.0139 -17.0011 -17.0011 0.0202 0.0202 0.0233 0.0233 0.2829 0.2829 0.4737 0.4737 0.8968 0.8968 0.9333 0.9333 1.1940 1.1940 1.3490 1.3490 1.5457 1.5457 1.6022 1.6022 2.0335 2.0335 2.1304 2.1304 8.2402 8.2402 8.2873 8.2873 8.3543 8.3543 8.3711 8.3711 8.4338 8.4338 8.5478 8.5478 8.8911 8.8911 8.9425 8.9425 9.7797 9.7797 10.1017 10.1017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8972 0.8972 0.7174 0.7174 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6347 PWs) bands (ev): -63.1518 -63.1518 -63.1481 -63.1481 -35.2977 -35.2977 -35.2787 -35.2787 -34.4178 -34.4178 -34.3944 -34.3944 -34.1538 -34.1538 -34.1490 -34.1490 -17.5136 -17.5136 -17.0760 -17.0760 -16.9920 -16.9920 -16.9521 -16.9521 -0.6287 -0.6287 0.0195 0.0195 0.4950 0.4950 0.7461 0.7461 0.9087 0.9087 0.9899 0.9899 1.1040 1.1040 1.3188 1.3188 1.9378 1.9378 2.0392 2.0392 2.2764 2.2764 2.5358 2.5358 7.9666 7.9666 8.0236 8.0236 8.1146 8.1146 8.2210 8.2210 8.2988 8.2988 8.7634 8.7634 8.9030 8.9030 9.0296 9.0296 9.7974 9.7974 10.5923 10.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2007 ( 6343 PWs) bands (ev): -63.1505 -63.1505 -63.1488 -63.1488 -35.2961 -35.2961 -35.2803 -35.2803 -34.4161 -34.4161 -34.3962 -34.3962 -34.1538 -34.1538 -34.1490 -34.1490 -17.4691 -17.4691 -17.0971 -17.0971 -17.0138 -17.0138 -16.9563 -16.9563 -0.5771 -0.5771 0.1149 0.1149 0.5720 0.5720 0.6681 0.6681 0.8779 0.8779 0.9383 0.9383 1.2319 1.2319 1.3409 1.3409 1.8499 1.8499 1.9213 1.9213 2.2097 2.2097 2.4693 2.4693 7.9642 7.9642 8.1090 8.1090 8.1604 8.1604 8.2049 8.2049 8.3768 8.3768 8.7344 8.7344 8.8459 8.8459 9.0678 9.0678 9.8312 9.8312 10.5509 10.5509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6256 0.6256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.4014 ( 6352 PWs) bands (ev): -63.1501 -63.1501 -63.1497 -63.1497 -35.2920 -35.2920 -35.2848 -35.2848 -34.4120 -34.4120 -34.4004 -34.4004 -34.1539 -34.1539 -34.1491 -34.1491 -17.3516 -17.3516 -17.2054 -17.2054 -17.0059 -17.0059 -16.9779 -16.9779 -0.3738 -0.3738 -0.0388 -0.0388 0.7074 0.7074 0.7468 0.7468 0.9459 0.9459 0.9986 0.9986 1.2648 1.2648 1.4301 1.4301 1.5601 1.5601 1.7083 1.7083 2.1637 2.1637 2.3004 2.3004 8.0270 8.0270 8.1207 8.1207 8.2357 8.2357 8.3140 8.3140 8.4121 8.4121 8.5870 8.5870 8.9859 8.9859 9.0743 9.0743 9.9248 9.9248 10.2135 10.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.1108 0.1108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1683-0.1063 ( 6345 PWs) bands (ev): -63.1508 -63.1508 -63.1486 -63.1486 -35.2981 -35.2981 -35.2796 -35.2796 -34.4186 -34.4186 -34.3951 -34.3951 -34.1547 -34.1547 -34.1509 -34.1509 -17.4788 -17.4788 -17.0741 -17.0741 -17.0027 -17.0027 -16.9598 -16.9598 -0.5693 -0.5693 0.0796 0.0796 0.4630 0.4630 0.6225 0.6225 0.8851 0.8851 1.0498 1.0498 1.2009 1.2009 1.3000 1.3000 1.6123 1.6123 2.1290 2.1290 2.2658 2.2658 2.4960 2.4960 8.0270 8.0270 8.0760 8.0760 8.1198 8.1198 8.2351 8.2351 8.3316 8.3316 8.7426 8.7426 8.9215 8.9215 9.0864 9.0864 9.7198 9.7198 10.6558 10.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1683 0.0944 ( 6345 PWs) bands (ev): -63.1505 -63.1505 -63.1488 -63.1488 -35.2970 -35.2970 -35.2807 -35.2807 -34.4169 -34.4169 -34.3968 -34.3968 -34.1554 -34.1554 -34.1502 -34.1502 -17.4699 -17.4699 -17.0755 -17.0755 -17.0140 -17.0140 -16.9570 -16.9570 -0.5472 -0.5472 0.0859 0.0859 0.5568 0.5568 0.6133 0.6133 0.8269 0.8269 1.0463 1.0463 1.1591 1.1591 1.3276 1.3276 1.7003 1.7003 2.1055 2.1055 2.1711 2.1711 2.4658 2.4658 8.0155 8.0155 8.1104 8.1104 8.1454 8.1454 8.2006 8.2006 8.3377 8.3377 8.7280 8.7280 8.9269 8.9269 9.0255 9.0255 9.7388 9.7388 10.5995 10.5995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9674 0.9674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1683 0.2951 ( 6351 PWs) bands (ev): -63.1513 -63.1513 -63.1484 -63.1484 -35.2933 -35.2933 -35.2848 -35.2848 -34.4129 -34.4129 -34.4011 -34.4011 -34.1556 -34.1556 -34.1501 -34.1501 -17.3820 -17.3820 -17.1439 -17.1439 -17.0231 -17.0231 -16.9715 -16.9715 -0.4348 -0.4348 0.1357 0.1357 0.4927 0.4927 0.6975 0.6975 0.9080 0.9080 1.0125 1.0125 1.2714 1.2714 1.3319 1.3319 1.5136 1.5136 1.9564 1.9564 2.1251 2.1251 2.3385 2.3385 8.0458 8.0458 8.1341 8.1341 8.1999 8.1999 8.3077 8.3077 8.4043 8.4043 8.6147 8.6147 8.9456 8.9456 9.0120 9.0120 9.8559 9.8559 10.2691 10.2691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.1812 0.1812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1683-0.5077 ( 6360 PWs) bands (ev): -63.1506 -63.1506 -63.1499 -63.1499 -35.2922 -35.2922 -35.2861 -35.2861 -34.4129 -34.4129 -34.4011 -34.4011 -34.1555 -34.1555 -34.1506 -34.1506 -17.2778 -17.2778 -17.2471 -17.2471 -17.0005 -17.0005 -16.9963 -16.9963 -0.2015 -0.2015 -0.1643 -0.1643 0.5038 0.5038 0.7871 0.7871 0.9349 0.9349 1.1093 1.1093 1.1960 1.1960 1.4248 1.4248 1.5247 1.5247 1.7129 1.7129 2.1936 2.1936 2.2458 2.2458 8.1026 8.1026 8.1428 8.1428 8.2450 8.2450 8.3090 8.3090 8.4299 8.4299 8.5389 8.5389 9.0048 9.0048 9.0676 9.0676 9.8886 9.8886 10.1500 10.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0325 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1683-0.3070 ( 6361 PWs) bands (ev): -63.1507 -63.1507 -63.1501 -63.1501 -35.2962 -35.2962 -35.2819 -35.2819 -34.4171 -34.4171 -34.3971 -34.3971 -34.1547 -34.1547 -34.1512 -34.1512 -17.4058 -17.4058 -17.1205 -17.1205 -17.0216 -17.0216 -16.9707 -16.9707 -0.4772 -0.4772 0.1402 0.1402 0.4895 0.4895 0.5531 0.5531 0.9549 0.9549 1.0249 1.0249 1.2314 1.2314 1.3147 1.3147 1.5847 1.5847 1.9913 1.9913 2.1685 2.1685 2.4076 2.4076 8.0402 8.0402 8.1356 8.1356 8.1887 8.1887 8.2444 8.2444 8.4138 8.4138 8.6890 8.6890 8.9388 8.9388 9.0629 9.0629 9.7444 9.7444 10.4924 10.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0988 0.0988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3365-0.2125 ( 6335 PWs) bands (ev): -63.1495 -63.1495 -63.1476 -63.1476 -35.2989 -35.2989 -35.2821 -35.2821 -34.4204 -34.4204 -34.3969 -34.3969 -34.1571 -34.1571 -34.1548 -34.1548 -17.3897 -17.3897 -17.0688 -17.0688 -17.0319 -17.0319 -16.9796 -16.9796 -0.4467 -0.4467 0.2334 0.2334 0.3072 0.3072 0.4516 0.4516 0.8614 0.8614 0.9630 0.9630 1.2257 1.2257 1.3025 1.3025 1.4787 1.4787 2.1135 2.1135 2.2202 2.2202 2.4186 2.4186 8.0093 8.0093 8.1566 8.1566 8.2152 8.2152 8.2976 8.2976 8.4063 8.4063 8.7003 8.7003 8.9712 8.9712 9.0179 9.0179 9.6349 9.6349 10.6796 10.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.1602 0.1602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3365-0.0118 ( 6350 PWs) bands (ev): -63.1509 -63.1509 -63.1482 -63.1482 -35.2983 -35.2983 -35.2830 -35.2830 -34.4187 -34.4187 -34.3988 -34.3988 -34.1579 -34.1579 -34.1542 -34.1542 -17.4084 -17.4084 -17.0694 -17.0694 -17.0192 -17.0192 -16.9738 -16.9738 -0.4026 -0.4026 0.1067 0.1067 0.3942 0.3942 0.5763 0.5763 0.7838 0.7838 1.1037 1.1037 1.2251 1.2251 1.3223 1.3223 1.3759 1.3759 2.0752 2.0752 2.1731 2.1731 2.3793 2.3793 8.0342 8.0342 8.1391 8.1391 8.2529 8.2529 8.2757 8.2757 8.3398 8.3398 8.6806 8.6806 8.9884 8.9884 9.0433 9.0433 9.6440 9.6440 10.5903 10.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9620 0.9620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3365 0.1889 ( 6347 PWs) bands (ev): -63.1504 -63.1504 -63.1484 -63.1484 -35.2952 -35.2952 -35.2861 -35.2861 -34.4150 -34.4150 -34.4026 -34.4026 -34.1589 -34.1589 -34.1532 -34.1532 -17.3566 -17.3566 -17.0849 -17.0849 -17.0552 -17.0552 -16.9768 -16.9768 -0.3556 -0.3556 0.2510 0.2510 0.3626 0.3626 0.5410 0.5410 0.8738 0.8738 0.9345 0.9345 1.2365 1.2365 1.3131 1.3131 1.5075 1.5075 1.9534 1.9534 2.1291 2.1291 2.2931 2.2931 8.0658 8.0658 8.1520 8.1520 8.2525 8.2525 8.3191 8.3191 8.4396 8.4396 8.5908 8.5908 8.9240 8.9240 9.0271 9.0271 9.7500 9.7500 10.3174 10.3174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9915 0.9915 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3365-0.6139 ( 6338 PWs) bands (ev): -63.1500 -63.1500 -63.1475 -63.1475 -35.2938 -35.2938 -35.2875 -35.2875 -34.4149 -34.4149 -34.4025 -34.4025 -34.1588 -34.1588 -34.1531 -34.1531 -17.2530 -17.2530 -17.1924 -17.1924 -17.0294 -17.0294 -16.9996 -16.9996 -0.2131 -0.2131 0.0159 0.0159 0.3059 0.3059 0.6152 0.6152 0.8439 0.8439 0.9566 0.9566 1.2987 1.2987 1.3870 1.3870 1.5195 1.5195 1.8752 1.8752 2.1756 2.1756 2.2239 2.2239 8.0630 8.0630 8.2333 8.2333 8.2987 8.2987 8.3600 8.3600 8.4084 8.4084 8.5413 8.5413 8.9042 8.9042 9.0225 9.0225 9.9152 9.9152 10.1202 10.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.8517 0.8517 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3365-0.4132 ( 6353 PWs) bands (ev): -63.1502 -63.1502 -63.1489 -63.1489 -35.2972 -35.2972 -35.2843 -35.2843 -34.4189 -34.4189 -34.3989 -34.3989 -34.1581 -34.1581 -34.1541 -34.1541 -17.3079 -17.3079 -17.1367 -17.1367 -17.0291 -17.0291 -16.9986 -16.9986 -0.3190 -0.3190 0.0707 0.0707 0.3044 0.3044 0.5635 0.5635 0.6953 0.6953 1.0603 1.0603 1.2145 1.2145 1.4093 1.4093 1.5615 1.5615 2.0112 2.0112 2.1446 2.1446 2.3411 2.3411 8.1088 8.1088 8.1263 8.1263 8.2270 8.2270 8.3241 8.3241 8.4377 8.4377 8.6505 8.6505 8.9570 8.9570 8.9892 8.9892 9.7009 9.7009 10.4537 10.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5048-0.3188 ( 6334 PWs) bands (ev): -63.1486 -63.1486 -63.1479 -63.1479 -35.3001 -35.3001 -35.2845 -35.2845 -34.4225 -34.4225 -34.3988 -34.3988 -34.1606 -34.1606 -34.1573 -34.1573 -17.2874 -17.2874 -17.0700 -17.0700 -17.0581 -17.0581 -17.0080 -17.0080 -0.3650 -0.3650 0.1318 0.1318 0.3208 0.3208 0.3528 0.3528 0.5972 0.5972 0.9504 0.9504 1.1894 1.1894 1.4214 1.4214 1.5747 1.5747 2.0839 2.0839 2.2315 2.2315 2.3509 2.3509 7.9991 7.9991 8.1014 8.1014 8.3159 8.3159 8.3755 8.3755 8.4763 8.4763 8.6715 8.6715 8.8312 8.8312 8.9873 8.9873 9.6868 9.6868 10.6434 10.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.6477 0.6477 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5048-0.1181 ( 6327 PWs) bands (ev): -63.1482 -63.1482 -63.1475 -63.1475 -35.2992 -35.2992 -35.2852 -35.2852 -34.4206 -34.4206 -34.4005 -34.4005 -34.1603 -34.1603 -34.1575 -34.1575 -17.3122 -17.3122 -17.0863 -17.0863 -17.0284 -17.0284 -16.9980 -16.9980 -0.2846 -0.2846 0.1521 0.1521 0.2771 0.2771 0.5179 0.5179 0.6056 0.6056 1.0021 1.0021 1.2329 1.2329 1.3738 1.3738 1.4448 1.4448 2.0288 2.0288 2.1259 2.1259 2.2839 2.2839 8.0148 8.0148 8.2084 8.2084 8.2944 8.2944 8.3644 8.3644 8.4077 8.4077 8.6701 8.6701 8.8821 8.8821 8.9963 8.9963 9.7005 9.7005 10.5359 10.5359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.8061 0.8061 0.1464 0.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5048 0.0826 ( 6341 PWs) bands (ev): -63.1488 -63.1488 -63.1486 -63.1486 -35.2966 -35.2966 -35.2880 -35.2880 -34.4171 -34.4171 -34.4043 -34.4043 -34.1612 -34.1612 -34.1567 -34.1567 -17.2874 -17.2874 -17.1062 -17.1062 -17.0389 -17.0389 -16.9948 -16.9948 -0.1685 -0.1685 0.1632 0.1632 0.2893 0.2893 0.4375 0.4375 0.8282 0.8282 0.9962 0.9962 1.2704 1.2704 1.3144 1.3144 1.4181 1.4181 1.8487 1.8487 2.0956 2.0956 2.1844 2.1844 8.0894 8.0894 8.1775 8.1775 8.3017 8.3017 8.3906 8.3906 8.4747 8.4747 8.5811 8.5811 8.9011 8.9011 8.9675 8.9675 9.8126 9.8126 10.2609 10.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.3768 0.3768 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5048-0.7202 ( 6333 PWs) bands (ev): -63.1488 -63.1488 -63.1476 -63.1476 -35.2957 -35.2957 -35.2888 -35.2888 -34.4171 -34.4171 -34.4042 -34.4042 -34.1617 -34.1617 -34.1562 -34.1562 -17.2221 -17.2221 -17.1481 -17.1481 -17.0548 -17.0548 -17.0025 -17.0025 -0.1637 -0.1637 0.1062 0.1062 0.2370 0.2370 0.5441 0.5441 0.6936 0.6936 0.8746 0.8746 1.2599 1.2599 1.4510 1.4510 1.5613 1.5613 1.8457 1.8457 2.1234 2.1234 2.1719 2.1719 8.0537 8.0537 8.2352 8.2352 8.3451 8.3451 8.3702 8.3702 8.4521 8.4521 8.5961 8.5961 8.8182 8.8182 8.9806 8.9806 9.9080 9.9080 10.1769 10.1769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9447 0.9447 0.7298 0.7298 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5048-0.5195 ( 6335 PWs) bands (ev): -63.1493 -63.1493 -63.1472 -63.1472 -35.2986 -35.2986 -35.2861 -35.2861 -34.4209 -34.4209 -34.4004 -34.4004 -34.1615 -34.1615 -34.1566 -34.1566 -17.2242 -17.2242 -17.1385 -17.1385 -17.0373 -17.0373 -17.0251 -17.0251 -0.2379 -0.2379 0.0115 0.0115 0.1948 0.1948 0.4664 0.4664 0.6692 0.6692 0.9252 0.9252 1.2269 1.2269 1.3662 1.3662 1.7212 1.7212 2.0248 2.0248 2.1450 2.1450 2.2897 2.2897 8.0289 8.0289 8.1308 8.1308 8.3391 8.3391 8.3821 8.3821 8.4531 8.4531 8.6598 8.6598 8.8430 8.8430 8.9275 8.9275 9.7972 9.7972 10.4478 10.4478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9637 0.9637 0.5303 0.5303 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6730 0.4251 ( 6336 PWs) bands (ev): -63.1487 -63.1487 -63.1478 -63.1478 -35.3006 -35.3006 -35.2856 -35.2856 -34.4234 -34.4234 -34.3997 -34.3997 -34.1625 -34.1625 -34.1581 -34.1581 -17.2344 -17.2344 -17.0918 -17.0918 -17.0452 -17.0452 -17.0325 -17.0325 -0.3493 -0.3493 0.0707 0.0707 0.2360 0.2360 0.2917 0.2917 0.7200 0.7200 0.8663 0.8663 1.1750 1.1750 1.3885 1.3885 1.6841 1.6841 2.0899 2.0899 2.2715 2.2715 2.3071 2.3071 8.0049 8.0049 8.0342 8.0342 8.3817 8.3817 8.4092 8.4092 8.4845 8.4845 8.6709 8.6709 8.7855 8.7855 8.9280 8.9280 9.7623 9.7623 10.6209 10.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5376 0.5376 0.1332 0.1332 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6730 0.6258 ( 6321 PWs) bands (ev): -63.1476 -63.1476 -63.1472 -63.1472 -35.2993 -35.2993 -35.2865 -35.2865 -34.4215 -34.4215 -34.4012 -34.4012 -34.1622 -34.1622 -34.1579 -34.1579 -17.2282 -17.2282 -17.1143 -17.1143 -17.0482 -17.0482 -17.0147 -17.0147 -0.2614 -0.2614 0.0713 0.0713 0.2350 0.2350 0.4465 0.4465 0.6422 0.6422 0.8387 0.8387 1.2198 1.2198 1.4288 1.4288 1.6489 1.6489 2.0325 2.0325 2.1128 2.1128 2.2548 2.2548 8.0108 8.0108 8.1714 8.1714 8.3293 8.3293 8.4020 8.4020 8.4629 8.4629 8.6876 8.6876 8.7890 8.7890 8.9434 8.9434 9.7809 9.7809 10.4865 10.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9820 0.9820 0.2076 0.2076 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6730 0.8265 ( 6329 PWs) bands (ev): -63.1480 -63.1480 -63.1478 -63.1478 -35.2967 -35.2967 -35.2892 -35.2892 -34.4179 -34.4179 -34.4050 -34.4050 -34.1621 -34.1621 -34.1581 -34.1581 -17.2052 -17.2052 -17.1633 -17.1633 -17.0282 -17.0282 -17.0115 -17.0115 -0.0559 -0.0559 0.0690 0.0690 0.2593 0.2593 0.3855 0.3855 0.7747 0.7747 1.0358 1.0358 1.1846 1.1846 1.3332 1.3332 1.5993 1.5993 1.7552 1.7552 2.0562 2.0562 2.1439 2.1439 8.0941 8.0941 8.2075 8.2075 8.3581 8.3581 8.3848 8.3848 8.4767 8.4767 8.6233 8.6233 8.8383 8.8383 8.9182 8.9182 9.9074 9.9074 10.1857 10.1857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8685 0.8685 0.4813 0.4813 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6352 PWs) bands (ev): -63.1505 -63.1505 -63.1494 -63.1494 -35.2919 -35.2919 -35.2846 -35.2846 -34.4106 -34.4106 -34.4016 -34.4016 -34.1526 -34.1526 -34.1508 -34.1508 -17.3671 -17.3671 -17.1852 -17.1852 -17.0100 -17.0100 -16.9800 -16.9800 -0.2209 -0.2209 0.1127 0.1127 0.6190 0.6190 0.7331 0.7331 0.8613 0.8613 0.9863 0.9863 1.0435 1.0435 1.3262 1.3262 1.5294 1.5294 1.7041 1.7041 2.2847 2.2847 2.4108 2.4108 8.0925 8.0925 8.1336 8.1336 8.3271 8.3271 8.3582 8.3582 8.3836 8.3836 8.5779 8.5779 8.9465 8.9465 9.0011 9.0011 9.9484 9.9484 10.3361 10.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9847 0.9847 0.8674 0.8674 0.5038 0.5038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2007 ( 6360 PWs) bands (ev): -63.1511 -63.1511 -63.1496 -63.1496 -35.2919 -35.2919 -35.2849 -35.2849 -34.4120 -34.4120 -34.4005 -34.4005 -34.1540 -34.1540 -34.1492 -34.1492 -17.3525 -17.3525 -17.2070 -17.2070 -17.0046 -17.0046 -16.9764 -16.9764 -0.3790 -0.3790 -0.0429 -0.0429 0.7324 0.7324 0.8070 0.8070 0.8860 0.8860 0.9829 0.9829 1.2190 1.2190 1.3637 1.3637 1.5965 1.5965 1.7691 1.7691 2.1706 2.1706 2.3190 2.3190 8.0206 8.0206 8.1119 8.1119 8.2285 8.2285 8.3109 8.3109 8.4177 8.4177 8.5915 8.5915 8.9684 8.9684 9.0609 9.0609 9.9372 9.9372 10.2309 10.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0760 0.0760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.4014 ( 6344 PWs) bands (ev): -63.1500 -63.1500 -63.1485 -63.1485 -35.2918 -35.2918 -35.2851 -35.2851 -34.4136 -34.4136 -34.3987 -34.3987 -34.1550 -34.1550 -34.1477 -34.1477 -17.3124 -17.3124 -17.2578 -17.2578 -16.9902 -16.9902 -16.9773 -16.9773 -0.4810 -0.4810 -0.3491 -0.3491 0.8343 0.8343 0.8590 0.8590 1.0307 1.0307 1.0620 1.0620 1.3912 1.3912 1.4554 1.4554 1.7682 1.7682 1.8159 1.8159 1.9871 1.9871 2.1118 2.1118 7.9365 7.9365 7.9917 7.9917 8.1869 8.1869 8.2289 8.2289 8.4707 8.4707 8.5479 8.5479 9.0753 9.0753 9.1444 9.1444 9.9689 9.9689 10.0678 10.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683-0.1063 ( 6343 PWs) bands (ev): -63.1496 -63.1496 -63.1490 -63.1490 -35.2925 -35.2925 -35.2853 -35.2853 -34.4114 -34.4114 -34.4023 -34.4023 -34.1537 -34.1537 -34.1521 -34.1521 -17.3435 -17.3435 -17.1757 -17.1757 -17.0162 -17.0162 -16.9864 -16.9864 -0.2424 -0.2424 0.1141 0.1141 0.5592 0.5592 0.6467 0.6467 0.8731 0.8731 0.9959 0.9959 1.1064 1.1064 1.1875 1.1875 1.5029 1.5029 1.8482 1.8482 2.2924 2.2924 2.3995 2.3995 8.1348 8.1348 8.1882 8.1882 8.2559 8.2559 8.3583 8.3583 8.3909 8.3909 8.5567 8.5567 8.9434 8.9434 9.0007 9.0007 9.9269 9.9269 10.3277 10.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8664 0.8664 0.3716 0.3716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683 0.0944 ( 6357 PWs) bands (ev): -63.1509 -63.1509 -63.1493 -63.1493 -35.2930 -35.2930 -35.2851 -35.2851 -34.4131 -34.4131 -34.4008 -34.4008 -34.1552 -34.1552 -34.1508 -34.1508 -17.3420 -17.3420 -17.1824 -17.1824 -17.0152 -17.0152 -16.9829 -16.9829 -0.2353 -0.2353 0.1257 0.1257 0.5371 0.5371 0.6300 0.6300 0.9121 0.9121 0.9839 0.9839 1.1404 1.1404 1.3337 1.3337 1.4779 1.4779 1.7962 1.7962 2.2102 2.2102 2.3555 2.3555 8.1146 8.1146 8.1764 8.1764 8.2141 8.2141 8.2931 8.2931 8.4649 8.4649 8.6063 8.6063 8.9607 8.9607 8.9864 8.9864 9.8646 9.8646 10.2526 10.2526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683 0.2951 ( 6338 PWs) bands (ev): -63.1498 -63.1498 -63.1481 -63.1481 -35.2929 -35.2929 -35.2852 -35.2852 -34.4145 -34.4145 -34.3990 -34.3990 -34.1563 -34.1563 -34.1491 -34.1491 -17.3138 -17.3138 -17.2244 -17.2244 -17.0024 -17.0024 -16.9792 -16.9792 -0.4192 -0.4192 -0.1814 -0.1814 0.5603 0.5603 0.6707 0.6707 1.0939 1.0939 1.1970 1.1970 1.3206 1.3206 1.4675 1.4675 1.6766 1.6766 1.7799 1.7799 1.9903 1.9903 2.1765 2.1765 8.0293 8.0293 8.0899 8.0899 8.1556 8.1556 8.2363 8.2363 8.4894 8.4894 8.5791 8.5791 9.0461 9.0461 9.0897 9.0897 9.8804 9.8804 10.0643 10.0643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683-0.5077 ( 6342 PWs) bands (ev): -63.1493 -63.1493 -63.1489 -63.1489 -35.2925 -35.2925 -35.2857 -35.2857 -34.4145 -34.4145 -34.3993 -34.3993 -34.1565 -34.1565 -34.1489 -34.1489 -17.2763 -17.2763 -17.2650 -17.2650 -16.9898 -16.9898 -16.9861 -16.9861 -0.4245 -0.4245 -0.4129 -0.4129 0.5461 0.5461 0.6715 0.6715 1.1900 1.1900 1.2762 1.2762 1.4039 1.4039 1.4982 1.4982 1.7441 1.7441 1.8476 1.8476 2.0007 2.0007 2.0472 2.0472 7.9858 7.9858 8.0296 8.0296 8.1960 8.1960 8.2112 8.2112 8.4632 8.4632 8.5181 8.5181 9.1034 9.1034 9.1438 9.1438 9.9252 9.9252 10.0298 10.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1683-0.3070 ( 6333 PWs) bands (ev): -63.1486 -63.1486 -63.1485 -63.1485 -35.2921 -35.2921 -35.2857 -35.2857 -34.4125 -34.4125 -34.4011 -34.4011 -34.1552 -34.1552 -34.1501 -34.1501 -17.3196 -17.3196 -17.2109 -17.2109 -17.0056 -17.0056 -16.9826 -16.9826 -0.4331 -0.4331 -0.1793 -0.1793 0.5642 0.5642 0.7118 0.7118 0.9629 0.9629 1.1482 1.1482 1.2610 1.2610 1.3505 1.3505 1.6579 1.6579 1.9023 1.9023 2.1426 2.1426 2.2672 2.2672 8.0268 8.0268 8.1147 8.1147 8.2460 8.2460 8.3039 8.3039 8.3827 8.3827 8.5426 8.5426 9.0229 9.0229 9.0835 9.0835 9.9229 9.9229 10.2051 10.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.5188 0.5188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3365-0.2125 ( 6330 PWs) bands (ev): -63.1486 -63.1486 -63.1478 -63.1478 -35.2939 -35.2939 -35.2871 -35.2871 -34.4133 -34.4133 -34.4040 -34.4040 -34.1566 -34.1566 -34.1554 -34.1554 -17.2850 -17.2850 -17.1552 -17.1552 -17.0302 -17.0302 -17.0016 -17.0016 -0.2996 -0.2996 0.0121 0.0121 0.4270 0.4270 0.5850 0.5850 0.6230 0.6230 0.8731 0.8731 1.2561 1.2561 1.3605 1.3605 1.6035 1.6035 1.9596 1.9596 2.2978 2.2978 2.3761 2.3761 8.1189 8.1189 8.2101 8.2101 8.3150 8.3150 8.3499 8.3499 8.4101 8.4101 8.5236 8.5236 8.9264 8.9264 8.9731 8.9731 9.9069 9.9069 10.3119 10.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.9234 0.9234 0.1262 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3365-0.0118 ( 6335 PWs) bands (ev): -63.1486 -63.1486 -63.1486 -63.1486 -35.2948 -35.2948 -35.2863 -35.2863 -34.4152 -34.4152 -34.4022 -34.4022 -34.1578 -34.1578 -34.1540 -34.1540 -17.2914 -17.2914 -17.1450 -17.1450 -17.0368 -17.0368 -17.0021 -17.0021 -0.0982 -0.0982 0.2360 0.2360 0.3549 0.3549 0.5365 0.5365 0.6937 0.6937 0.9443 0.9443 1.0736 1.0736 1.1607 1.1607 1.5659 1.5659 1.9319 1.9319 2.2380 2.2380 2.3450 2.3450 8.0924 8.0924 8.1728 8.1728 8.3077 8.3077 8.3396 8.3396 8.4899 8.4899 8.5922 8.5922 8.8923 8.8923 8.9270 8.9270 9.9207 9.9207 10.3206 10.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.9625 0.9625 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3365 0.1889 ( 6346 PWs) bands (ev): -63.1495 -63.1495 -63.1490 -63.1490 -35.2953 -35.2953 -35.2863 -35.2863 -34.4170 -34.4170 -34.4005 -34.4005 -34.1594 -34.1594 -34.1526 -34.1526 -17.2777 -17.2777 -17.1759 -17.1759 -17.0266 -17.0266 -16.9941 -16.9941 -0.2500 -0.2500 0.0420 0.0420 0.3544 0.3544 0.4528 0.4528 0.9888 0.9888 1.0589 1.0589 1.2478 1.2478 1.3451 1.3451 1.6091 1.6091 1.8959 1.8959 2.0528 2.0528 2.2114 2.2114 8.0504 8.0504 8.1395 8.1395 8.2099 8.2099 8.2959 8.2959 8.5366 8.5366 8.5983 8.5983 8.9175 8.9175 9.0103 9.0103 9.8821 9.8821 10.1624 10.1624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 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 0.3365-0.6139 ( 6350 PWs) bands (ev): -63.1499 -63.1499 -63.1489 -63.1489 -35.2947 -35.2947 -35.2870 -35.2870 -34.4168 -34.4168 -34.4009 -34.4009 -34.1596 -34.1596 -34.1525 -34.1525 -17.2440 -17.2440 -17.2215 -17.2215 -17.0088 -17.0088 -16.9961 -16.9961 -0.3718 -0.3718 -0.2818 -0.2818 0.2995 0.2995 0.4210 0.4210 1.1240 1.1240 1.2087 1.2087 1.4093 1.4093 1.5418 1.5418 1.7889 1.7889 1.8876 1.8876 1.9962 1.9962 2.0943 2.0943 8.0557 8.0557 8.1768 8.1768 8.1903 8.1903 8.2242 8.2242 8.4622 8.4622 8.5296 8.5296 9.0124 9.0124 9.0778 9.0778 9.9096 9.9096 10.0230 10.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3365-0.4132 ( 6336 PWs) bands (ev): -63.1486 -63.1486 -63.1484 -63.1484 -35.2937 -35.2937 -35.2877 -35.2877 -34.4145 -34.4145 -34.4031 -34.4031 -34.1584 -34.1584 -34.1535 -34.1535 -17.2607 -17.2607 -17.1974 -17.1974 -17.0126 -17.0126 -16.9983 -16.9983 -0.4146 -0.4146 -0.2710 -0.2710 0.3098 0.3098 0.4556 0.4556 0.8898 0.8898 1.0916 1.0916 1.4971 1.4971 1.5217 1.5217 1.7174 1.7174 1.9976 1.9976 2.1215 2.1215 2.2408 2.2408 8.1117 8.1117 8.1700 8.1700 8.2748 8.2748 8.2956 8.2956 8.3551 8.3551 8.5026 8.5026 9.0185 9.0185 9.0538 9.0538 9.8679 9.8679 10.1565 10.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9985 0.9985 0.8913 0.8913 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5048-0.3188 ( 6318 PWs) bands (ev): -63.1476 -63.1476 -63.1469 -63.1469 -35.2951 -35.2951 -35.2891 -35.2891 -34.4151 -34.4151 -34.4060 -34.4060 -34.1597 -34.1597 -34.1583 -34.1583 -17.2223 -17.2223 -17.1412 -17.1412 -17.0395 -17.0395 -17.0181 -17.0181 -0.3687 -0.3687 -0.1700 -0.1700 0.2533 0.2533 0.3438 0.3438 0.6701 0.6701 0.8347 0.8347 1.3710 1.3710 1.4708 1.4708 1.7924 1.7924 2.0296 2.0296 2.3277 2.3277 2.3800 2.3800 8.1383 8.1383 8.2528 8.2528 8.2814 8.2814 8.3864 8.3864 8.4568 8.4568 8.5061 8.5061 8.8650 8.8650 8.9406 8.9406 9.8945 9.8945 10.2757 10.2757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.4524 0.4524 0.0046 0.0046 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5048-0.1181 ( 6329 PWs) bands (ev): -63.1480 -63.1480 -63.1479 -63.1479 -35.2965 -35.2965 -35.2881 -35.2881 -34.4173 -34.4173 -34.4040 -34.4040 -34.1607 -34.1607 -34.1571 -34.1571 -17.2259 -17.2259 -17.1204 -17.1204 -17.0551 -17.0551 -17.0242 -17.0242 -0.1853 -0.1853 0.0520 0.0520 0.3578 0.3578 0.4319 0.4319 0.6272 0.6272 0.7711 0.7711 1.1748 1.1748 1.2719 1.2719 1.7323 1.7323 1.9914 1.9914 2.2419 2.2419 2.3190 2.3190 8.0311 8.0311 8.1450 8.1450 8.3714 8.3714 8.4023 8.4023 8.4895 8.4895 8.5957 8.5957 8.8236 8.8236 8.8803 8.8803 10.0082 10.0082 10.3403 10.3403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7128 0.7128 0.2040 0.2040 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5048 0.0826 ( 6335 PWs) bands (ev): -63.1488 -63.1488 -63.1479 -63.1479 -35.2973 -35.2973 -35.2875 -35.2875 -34.4194 -34.4194 -34.4021 -34.4021 -34.1619 -34.1619 -34.1557 -34.1557 -17.2183 -17.2183 -17.1358 -17.1358 -17.0531 -17.0531 -17.0206 -17.0206 -0.0954 -0.0954 0.0698 0.0698 0.3337 0.3337 0.4242 0.4242 0.7484 0.7484 0.9686 0.9686 1.0770 1.0770 1.2409 1.2409 1.7475 1.7475 1.9149 1.9149 2.0989 2.0989 2.1834 2.1834 7.9904 7.9904 8.0495 8.0495 8.3389 8.3389 8.3845 8.3845 8.5690 8.5690 8.6160 8.6160 8.8296 8.8296 8.8857 8.8857 10.0705 10.0705 10.2800 10.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.4869 0.4869 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 0.5048-0.7202 ( 6346 PWs) bands (ev): -63.1490 -63.1490 -63.1489 -63.1489 -35.2970 -35.2970 -35.2881 -35.2881 -34.4193 -34.4193 -34.4024 -34.4024 -34.1624 -34.1624 -34.1556 -34.1556 -17.2018 -17.2018 -17.1708 -17.1708 -17.0385 -17.0385 -17.0136 -17.0136 -0.2523 -0.2523 -0.1339 -0.1339 0.2022 0.2022 0.3578 0.3578 0.9441 0.9441 1.0562 1.0562 1.2527 1.2527 1.3810 1.3810 1.8384 1.8384 1.9373 1.9373 2.0970 2.0970 2.1334 2.1334 8.0129 8.0129 8.0946 8.0946 8.3154 8.3154 8.3467 8.3467 8.5149 8.5149 8.5851 8.5851 8.8572 8.8572 8.9514 8.9514 10.0195 10.0195 10.1615 10.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.9386 0.9386 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5048-0.5195 ( 6337 PWs) bands (ev): -63.1485 -63.1485 -63.1482 -63.1482 -35.2957 -35.2957 -35.2891 -35.2891 -34.4169 -34.4169 -34.4046 -34.4046 -34.1614 -34.1614 -34.1567 -34.1567 -17.2042 -17.2042 -17.1735 -17.1735 -17.0245 -17.0245 -17.0183 -17.0183 -0.3688 -0.3688 -0.2880 -0.2880 0.1727 0.1727 0.3024 0.3024 0.8161 0.8161 0.9902 0.9902 1.4124 1.4124 1.5075 1.5075 1.8826 1.8826 2.0570 2.0570 2.1897 2.1897 2.2774 2.2774 8.1075 8.1075 8.2500 8.2500 8.3028 8.3028 8.3440 8.3440 8.3755 8.3755 8.5275 8.5275 8.9058 8.9058 8.9640 8.9640 9.9057 9.9057 10.1681 10.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.9489 0.9489 0.6478 0.6478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6730 0.4251 ( 6306 PWs) bands (ev): -63.1466 -63.1466 -63.1461 -63.1461 -35.2956 -35.2956 -35.2899 -35.2899 -34.4159 -34.4159 -34.4067 -34.4067 -34.1610 -34.1610 -34.1592 -34.1592 -17.1928 -17.1928 -17.1407 -17.1407 -17.0368 -17.0368 -17.0296 -17.0296 -0.3952 -0.3952 -0.2663 -0.2663 0.1851 0.1851 0.2638 0.2638 0.7148 0.7148 0.8046 0.8046 1.4083 1.4083 1.4731 1.4731 1.8924 1.8924 2.0632 2.0632 2.3634 2.3634 2.3910 2.3910 8.1848 8.1848 8.2048 8.2048 8.3575 8.3575 8.4148 8.4148 8.4382 8.4382 8.4975 8.4975 8.8351 8.8351 8.9105 8.9105 9.8925 9.8925 10.2442 10.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8732 0.8732 0.0926 0.0926 0.0180 0.0180 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6730 0.6258 ( 6330 PWs) bands (ev): -63.1482 -63.1482 -63.1476 -63.1476 -35.2968 -35.2968 -35.2893 -35.2893 -34.4181 -34.4181 -34.4051 -34.4051 -34.1623 -34.1623 -34.1581 -34.1581 -17.1869 -17.1869 -17.1398 -17.1398 -17.0476 -17.0476 -17.0284 -17.0284 -0.3167 -0.3167 -0.1643 -0.1643 0.1981 0.1981 0.3247 0.3247 0.7570 0.7570 0.8504 0.8504 1.2735 1.2735 1.4093 1.4093 1.8747 1.8747 2.0338 2.0338 2.2466 2.2466 2.3089 2.3089 8.0525 8.0525 8.1811 8.1811 8.3459 8.3459 8.4143 8.4143 8.4656 8.4656 8.5858 8.5858 8.8081 8.8081 8.8890 8.8890 9.9781 9.9781 10.2645 10.2645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9416 0.9416 0.0957 0.0957 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6730 0.8265 ( 6339 PWs) bands (ev): -63.1489 -63.1489 -63.1482 -63.1482 -35.2981 -35.2981 -35.2883 -35.2883 -34.4205 -34.4205 -34.4028 -34.4028 -34.1632 -34.1632 -34.1569 -34.1569 -17.1698 -17.1698 -17.1486 -17.1486 -17.0512 -17.0512 -17.0378 -17.0378 -0.1272 -0.1272 -0.0524 -0.0524 0.2956 0.2956 0.4757 0.4757 0.7109 0.7109 0.9146 0.9146 1.1507 1.1507 1.2554 1.2554 1.8375 1.8375 1.9158 1.9158 2.1082 2.1082 2.1497 2.1497 7.9773 7.9773 8.0210 8.0210 8.3782 8.3782 8.3893 8.3893 8.5630 8.5630 8.6216 8.6216 8.8151 8.8151 8.8490 8.8490 10.1538 10.1538 10.2679 10.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6014 0.6014 0.3989 0.3989 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 8.3838 ev ! total energy = -537.39977443 Ry Harris-Foulkes estimate = -537.39977443 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -295.66041263 Ry hartree contribution = 171.71357817 Ry xc contribution = -77.83199160 Ry ewald contribution = -335.61994638 Ry smearing contrib. (-TS) = -0.00100199 Ry convergence has been achieved in 15 iterations Writing output data file CrF2.save init_run : 3.20s CPU 3.57s WALL ( 1 calls) electrons : 134.38s CPU 142.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 3.06s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 115.99s CPU 123.68s WALL ( 15 calls) sum_band : 17.96s CPU 18.28s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.05s CPU 0.05s WALL ( 16 calls) newd : 0.35s CPU 0.35s WALL ( 16 calls) mix_rho : 0.03s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.41s WALL ( 1953 calls) cegterg : 112.02s CPU 116.18s WALL ( 945 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.41s WALL ( 945 calls) addusdens : 0.05s CPU 0.06s WALL ( 15 calls) Called by *egterg: h_psi : 79.00s CPU 80.93s WALL ( 3066 calls) s_psi : 2.20s CPU 2.21s WALL ( 3066 calls) g_psi : 0.24s CPU 0.19s WALL ( 2058 calls) cdiaghg : 20.34s CPU 20.71s WALL ( 3003 calls) cegterg:over : 4.06s CPU 3.98s WALL ( 2058 calls) cegterg:upda : 2.98s CPU 2.99s WALL ( 2058 calls) cegterg:last : 1.42s CPU 1.43s WALL ( 945 calls) cdiaghg:chol : 1.20s CPU 1.22s WALL ( 3003 calls) cdiaghg:inve : 0.68s CPU 0.74s WALL ( 3003 calls) cdiaghg:para : 1.26s CPU 1.30s WALL ( 6006 calls) Called by h_psi: h_psi:vloc : 70.73s CPU 72.40s WALL ( 3066 calls) h_psi:vnl : 8.02s CPU 8.19s WALL ( 3066 calls) add_vuspsi : 3.96s CPU 4.05s WALL ( 3066 calls) General routines calbec : 5.55s CPU 5.65s WALL ( 4011 calls) fft : 0.08s CPU 0.07s WALL ( 300 calls) fftw : 81.47s CPU 83.47s WALL ( 737188 calls) Parallel routines fft_scatter : 27.72s CPU 28.94s WALL ( 737488 calls) PWSCF : 2m22.67s CPU 2m33.54s WALL This run was terminated on: 17:28: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=