Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 76 76 21 2260 2260 349 Max 77 77 22 2262 2262 352 Sum 2737 2737 791 81415 81415 12639 bravais-lattice index = 14 lattice parameter (alat) = 10.2669 a.u. unit-cell volume = 842.1860 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 10.266881 celldm(2)= 1.020799 celldm(3)= 1.023376 celldm(4)= -0.469626 celldm(5)= -0.474088 celldm(6)= 0.000524 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000534 1.020799 0.000000 ) a(3) = ( -0.485170 -0.480350 0.762346 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000524 0.636087 ) b(2) = ( 0.000000 0.979625 0.617255 ) b(3) = ( 0.000000 0.000000 1.311740 ) 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 PseudoPot. # 3 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) Mo 14.00 95.94000 Mo( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2186233), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4372466), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6558699), wk = 0.0066667 k( 5) = ( 0.0000000 0.1959250 0.1234511), wk = 0.0133333 k( 6) = ( 0.0000000 0.1959250 0.3420744), wk = 0.0133333 k( 7) = ( 0.0000000 0.1959250 0.5606977), wk = 0.0133333 k( 8) = ( 0.0000000 0.1959250 -0.5324188), wk = 0.0133333 k( 9) = ( 0.0000000 0.1959250 -0.3137955), wk = 0.0133333 k( 10) = ( 0.0000000 0.1959250 -0.0951722), wk = 0.0133333 k( 11) = ( 0.0000000 0.3918500 0.2469022), wk = 0.0133333 k( 12) = ( 0.0000000 0.3918500 0.4655255), wk = 0.0133333 k( 13) = ( 0.0000000 0.3918500 0.6841488), wk = 0.0133333 k( 14) = ( 0.0000000 0.3918500 -0.4089677), wk = 0.0133333 k( 15) = ( 0.0000000 0.3918500 -0.1903444), wk = 0.0133333 k( 16) = ( 0.0000000 0.3918500 0.0282789), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0001047 0.1272175), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0001047 0.3458408), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0001047 0.5644641), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0001047 -0.5286525), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0001047 -0.3100291), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0001047 -0.0914058), wk = 0.0133333 k( 23) = ( 0.2000000 0.1958203 0.2506686), wk = 0.0133333 k( 24) = ( 0.2000000 0.1958203 0.4692919), wk = 0.0133333 k( 25) = ( 0.2000000 0.1958203 0.6879152), wk = 0.0133333 k( 26) = ( 0.2000000 0.1958203 -0.4052014), wk = 0.0133333 k( 27) = ( 0.2000000 0.1958203 -0.1865781), wk = 0.0133333 k( 28) = ( 0.2000000 0.1958203 0.0320453), wk = 0.0133333 k( 29) = ( 0.2000000 0.3917453 0.3741197), wk = 0.0133333 k( 30) = ( 0.2000000 0.3917453 0.5927430), wk = 0.0133333 k( 31) = ( 0.2000000 0.3917453 0.8113663), wk = 0.0133333 k( 32) = ( 0.2000000 0.3917453 -0.2817503), wk = 0.0133333 k( 33) = ( 0.2000000 0.3917453 -0.0631270), wk = 0.0133333 k( 34) = ( 0.2000000 0.3917453 0.1554964), wk = 0.0133333 k( 35) = ( 0.2000000 -0.3919548 -0.1196847), wk = 0.0133333 k( 36) = ( 0.2000000 -0.3919548 0.0989386), wk = 0.0133333 k( 37) = ( 0.2000000 -0.3919548 0.3175619), wk = 0.0133333 k( 38) = ( 0.2000000 -0.3919548 -0.7755547), wk = 0.0133333 k( 39) = ( 0.2000000 -0.3919548 -0.5569313), wk = 0.0133333 k( 40) = ( 0.2000000 -0.3919548 -0.3383080), wk = 0.0133333 k( 41) = ( 0.2000000 -0.1960297 0.0037664), wk = 0.0133333 k( 42) = ( 0.2000000 -0.1960297 0.2223897), wk = 0.0133333 k( 43) = ( 0.2000000 -0.1960297 0.4410130), wk = 0.0133333 k( 44) = ( 0.2000000 -0.1960297 -0.6521036), wk = 0.0133333 k( 45) = ( 0.2000000 -0.1960297 -0.4334802), wk = 0.0133333 k( 46) = ( 0.2000000 -0.1960297 -0.2148569), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0002094 0.2544349), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0002094 0.4730582), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0002094 0.6916816), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0002094 -0.4014350), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0002094 -0.1828117), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0002094 0.0358116), wk = 0.0133333 k( 53) = ( 0.4000000 0.1957156 0.3778860), wk = 0.0133333 k( 54) = ( 0.4000000 0.1957156 0.5965093), wk = 0.0133333 k( 55) = ( 0.4000000 0.1957156 0.8151327), wk = 0.0133333 k( 56) = ( 0.4000000 0.1957156 -0.2779839), wk = 0.0133333 k( 57) = ( 0.4000000 0.1957156 -0.0593606), wk = 0.0133333 k( 58) = ( 0.4000000 0.1957156 0.1592627), wk = 0.0133333 k( 59) = ( 0.4000000 0.3916406 0.5013371), wk = 0.0133333 k( 60) = ( 0.4000000 0.3916406 0.7199604), wk = 0.0133333 k( 61) = ( 0.4000000 0.3916406 0.9385838), wk = 0.0133333 k( 62) = ( 0.4000000 0.3916406 -0.1545328), wk = 0.0133333 k( 63) = ( 0.4000000 0.3916406 0.0640905), wk = 0.0133333 k( 64) = ( 0.4000000 0.3916406 0.2827138), wk = 0.0133333 k( 65) = ( 0.4000000 -0.3920595 0.0075327), wk = 0.0133333 k( 66) = ( 0.4000000 -0.3920595 0.2261561), wk = 0.0133333 k( 67) = ( 0.4000000 -0.3920595 0.4447794), wk = 0.0133333 k( 68) = ( 0.4000000 -0.3920595 -0.6483372), wk = 0.0133333 k( 69) = ( 0.4000000 -0.3920595 -0.4297139), wk = 0.0133333 k( 70) = ( 0.4000000 -0.3920595 -0.2110906), wk = 0.0133333 k( 71) = ( 0.4000000 -0.1961345 0.1309838), wk = 0.0133333 k( 72) = ( 0.4000000 -0.1961345 0.3496072), wk = 0.0133333 k( 73) = ( 0.4000000 -0.1961345 0.5682305), wk = 0.0133333 k( 74) = ( 0.4000000 -0.1961345 -0.5248861), wk = 0.0133333 k( 75) = ( 0.4000000 -0.1961345 -0.3062628), wk = 0.0133333 k( 76) = ( 0.4000000 -0.1961345 -0.0876395), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0000000 0.1666667), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0000000 -0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 57) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 58) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 63) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 64) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 81415 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 586, 84) NL pseudopotentials 0.68 Mb ( 293, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2262) G-vector shells 0.02 Mb ( 2239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.00 Mb ( 586, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.39 Mb ( 152, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 69.99769, renormalised to 70.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 92.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 31.0 secs total energy = -593.80203662 Ry Harris-Foulkes estimate = -604.57287843 Ry estimated scf accuracy < 12.55479153 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 67.4 secs total energy = -597.15608175 Ry Harris-Foulkes estimate = -632.11873284 Ry estimated scf accuracy < 117.93850532 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 95.9 secs total energy = -604.05274737 Ry Harris-Foulkes estimate = -605.96380086 Ry estimated scf accuracy < 18.08590954 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 115.2 secs total energy = -604.44601250 Ry Harris-Foulkes estimate = -604.45313903 Ry estimated scf accuracy < 8.14897056 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 133.8 secs total energy = -604.40911120 Ry Harris-Foulkes estimate = -604.46108273 Ry estimated scf accuracy < 8.01277603 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 152.3 secs total energy = -604.28422438 Ry Harris-Foulkes estimate = -604.42234263 Ry estimated scf accuracy < 7.54907638 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 170.8 secs total energy = -603.26585902 Ry Harris-Foulkes estimate = -604.29136790 Ry estimated scf accuracy < 6.91867656 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-03, avg # of iterations = 2.9 total cpu time spent up to now is 191.6 secs total energy = -603.48155591 Ry Harris-Foulkes estimate = -603.72960459 Ry estimated scf accuracy < 1.65122836 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 4.8 total cpu time spent up to now is 215.4 secs total energy = -603.41873008 Ry Harris-Foulkes estimate = -603.65744692 Ry estimated scf accuracy < 2.63107328 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.7 total cpu time spent up to now is 234.8 secs total energy = -604.04418295 Ry Harris-Foulkes estimate = -603.89011540 Ry estimated scf accuracy < 9.36765890 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 253.1 secs total energy = -603.23066626 Ry Harris-Foulkes estimate = -604.04920112 Ry estimated scf accuracy < 10.32729250 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 271.5 secs total energy = -603.60799727 Ry Harris-Foulkes estimate = -603.59753162 Ry estimated scf accuracy < 2.15996443 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 289.9 secs total energy = -603.57556005 Ry Harris-Foulkes estimate = -603.65812682 Ry estimated scf accuracy < 3.97867438 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 308.3 secs total energy = -603.76733816 Ry Harris-Foulkes estimate = -603.61261930 Ry estimated scf accuracy < 3.95444462 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 326.7 secs total energy = -603.59276667 Ry Harris-Foulkes estimate = -603.78218616 Ry estimated scf accuracy < 4.81399869 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 345.0 secs total energy = -603.47472469 Ry Harris-Foulkes estimate = -603.60494106 Ry estimated scf accuracy < 3.89740961 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 363.9 secs total energy = -603.39864071 Ry Harris-Foulkes estimate = -603.48291248 Ry estimated scf accuracy < 2.84497580 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 382.4 secs total energy = -603.38089751 Ry Harris-Foulkes estimate = -603.40760592 Ry estimated scf accuracy < 1.56306984 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 1.0 total cpu time spent up to now is 400.8 secs total energy = -603.39611361 Ry Harris-Foulkes estimate = -603.38422986 Ry estimated scf accuracy < 0.81628664 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 1.1 total cpu time spent up to now is 419.4 secs total energy = -603.19587954 Ry Harris-Foulkes estimate = -603.39785999 Ry estimated scf accuracy < 1.31640383 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 1.6 total cpu time spent up to now is 438.5 secs total energy = -603.23438566 Ry Harris-Foulkes estimate = -603.64476090 Ry estimated scf accuracy < 9.11374815 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 457.0 secs total energy = -603.36438938 Ry Harris-Foulkes estimate = -603.36545124 Ry estimated scf accuracy < 0.03900255 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 3.4 total cpu time spent up to now is 478.1 secs total energy = -603.36410788 Ry Harris-Foulkes estimate = -603.36504953 Ry estimated scf accuracy < 0.02949311 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.1 total cpu time spent up to now is 496.4 secs total energy = -603.36543378 Ry Harris-Foulkes estimate = -603.36448618 Ry estimated scf accuracy < 0.05257322 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 514.7 secs total energy = -603.35780313 Ry Harris-Foulkes estimate = -603.36679994 Ry estimated scf accuracy < 0.24893524 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.2 total cpu time spent up to now is 533.4 secs total energy = -603.36253179 Ry Harris-Foulkes estimate = -603.36272405 Ry estimated scf accuracy < 0.03037102 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 551.9 secs total energy = -603.36316349 Ry Harris-Foulkes estimate = -603.36274646 Ry estimated scf accuracy < 0.07719748 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 570.3 secs total energy = -603.36218543 Ry Harris-Foulkes estimate = -603.36319992 Ry estimated scf accuracy < 0.10872132 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 588.8 secs total energy = -603.36037134 Ry Harris-Foulkes estimate = -603.36227823 Ry estimated scf accuracy < 0.08910020 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 607.2 secs total energy = -603.36028371 Ry Harris-Foulkes estimate = -603.36088256 Ry estimated scf accuracy < 0.01232499 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 1.4 total cpu time spent up to now is 625.9 secs total energy = -603.36056604 Ry Harris-Foulkes estimate = -603.36060667 Ry estimated scf accuracy < 0.00157200 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 2.9 total cpu time spent up to now is 646.4 secs total energy = -603.36058323 Ry Harris-Foulkes estimate = -603.36058455 Ry estimated scf accuracy < 0.00001690 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 1.3 total cpu time spent up to now is 665.5 secs total energy = -603.36058354 Ry Harris-Foulkes estimate = -603.36058421 Ry estimated scf accuracy < 0.00000356 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.4 total cpu time spent up to now is 684.4 secs total energy = -603.36058372 Ry Harris-Foulkes estimate = -603.36058398 Ry estimated scf accuracy < 0.00000732 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 702.8 secs total energy = -603.36058382 Ry Harris-Foulkes estimate = -603.36058385 Ry estimated scf accuracy < 0.00000012 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.1 total cpu time spent up to now is 725.5 secs total energy = -603.36058382 Ry Harris-Foulkes estimate = -603.36058386 Ry estimated scf accuracy < 0.00000028 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 746.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10191 PWs) bands (ev): -66.0479 -66.0479 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0170 -37.0170 -33.3510 -33.3510 -31.0845 -31.0845 -30.7111 -30.7111 -20.0581 -20.0581 -19.7646 -19.7646 -19.6833 -19.6833 -19.3806 -19.3806 -19.2914 -19.2914 -18.9134 -18.9134 -3.5577 -3.5577 -3.4751 -3.4751 -2.9966 -2.9966 -2.4140 -2.4140 -2.3655 -2.3655 -2.1443 -2.1443 -1.8719 -1.8719 -1.7638 -1.7638 -1.5022 -1.5022 -0.4770 -0.4770 -0.4013 -0.4013 -0.3220 -0.3220 -0.2901 -0.2901 -0.2652 -0.2652 -0.2088 -0.2088 -0.0392 -0.0392 0.0810 0.0810 0.1347 0.1347 4.8309 4.8309 5.0606 5.0606 5.1331 5.1331 5.8913 5.8913 6.0241 6.0241 6.4043 6.4043 6.5099 6.5099 6.8283 6.8283 8.2395 8.2395 9.8850 9.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2186 ( 10158 PWs) bands (ev): -66.0468 -66.0468 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0167 -37.0167 -33.3511 -33.3511 -31.0847 -31.0847 -30.7112 -30.7112 -20.0437 -20.0437 -19.7590 -19.7590 -19.6877 -19.6877 -19.3821 -19.3821 -19.2932 -19.2932 -18.9277 -18.9277 -3.6052 -3.6052 -3.4803 -3.4803 -2.8889 -2.8889 -2.4163 -2.4163 -2.2767 -2.2767 -2.0480 -2.0480 -1.8452 -1.8452 -1.7296 -1.7296 -1.4215 -1.4215 -0.5943 -0.5943 -0.5002 -0.5002 -0.4219 -0.4219 -0.3720 -0.3720 -0.3346 -0.3346 -0.2751 -0.2751 -0.0424 -0.0424 0.0409 0.0409 0.1099 0.1099 4.8346 4.8346 5.1993 5.1993 5.2694 5.2694 5.9952 5.9952 6.0999 6.0999 6.3495 6.3495 6.4447 6.4447 6.8190 6.8190 8.4634 8.4634 9.8416 9.8416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4372 ( 10173 PWs) bands (ev): -66.0474 -66.0474 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0849 -31.0849 -30.7113 -30.7113 -20.0229 -20.0229 -19.7501 -19.7501 -19.6953 -19.6953 -19.3851 -19.3851 -19.2968 -19.2968 -18.9447 -18.9447 -3.7346 -3.7346 -3.4863 -3.4863 -2.7694 -2.7694 -2.4390 -2.4390 -2.0431 -2.0431 -1.8212 -1.8212 -1.7782 -1.7782 -1.6498 -1.6498 -1.1302 -1.1302 -0.9948 -0.9948 -0.6367 -0.6367 -0.5550 -0.5550 -0.4684 -0.4684 -0.3786 -0.3786 -0.2730 -0.2730 -0.2283 -0.2283 -0.1201 -0.1201 0.1056 0.1056 4.8352 4.8352 5.4371 5.4371 5.4990 5.4990 5.9210 5.9210 6.1257 6.1257 6.2818 6.2818 6.4042 6.4042 6.8165 6.8165 8.6867 8.6867 10.0679 10.0679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6559 ( 10180 PWs) bands (ev): -66.0476 -66.0476 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3512 -33.3512 -31.0850 -31.0850 -30.7113 -30.7113 -20.0168 -20.0168 -19.7484 -19.7484 -19.6970 -19.6970 -19.3866 -19.3866 -19.2986 -19.2986 -18.9470 -18.9470 -3.8154 -3.8154 -3.4885 -3.4885 -2.7514 -2.7514 -2.4509 -2.4509 -1.8768 -1.8768 -1.7834 -1.7834 -1.6717 -1.6717 -1.5955 -1.5955 -1.1763 -1.1763 -0.8998 -0.8998 -0.6966 -0.6966 -0.5557 -0.5557 -0.5104 -0.5104 -0.4301 -0.4301 -0.3595 -0.3595 -0.2641 -0.2641 -0.2614 -0.2614 0.1060 0.1060 4.8344 4.8344 5.5199 5.5199 5.5802 5.5802 5.8749 5.8749 6.0304 6.0304 6.2577 6.2577 6.3800 6.3800 6.8204 6.8204 8.6874 8.6874 10.1217 10.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1959 0.1235 ( 10167 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0167 -37.0167 -33.3511 -33.3511 -31.0848 -31.0848 -30.7114 -30.7114 -20.0062 -20.0062 -19.7515 -19.7515 -19.6757 -19.6757 -19.4264 -19.4264 -19.3157 -19.3157 -18.9229 -18.9229 -3.4754 -3.4754 -3.3478 -3.3478 -2.9534 -2.9534 -2.3229 -2.3229 -2.2785 -2.2785 -2.0488 -2.0488 -1.9856 -1.9856 -1.8411 -1.8411 -1.4503 -1.4503 -0.6605 -0.6605 -0.5904 -0.5904 -0.5140 -0.5140 -0.3405 -0.3405 -0.2977 -0.2977 -0.2529 -0.2529 -0.0276 -0.0276 0.0561 0.0561 0.1050 0.1050 5.0137 5.0137 5.2079 5.2079 5.2755 5.2755 5.9899 5.9899 6.1034 6.1034 6.2908 6.2908 6.4494 6.4494 6.8881 6.8881 8.5811 8.5811 9.6578 9.6578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1959 0.3421 ( 10164 PWs) bands (ev): -66.0470 -66.0470 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0167 -37.0167 -33.3512 -33.3512 -31.0850 -31.0850 -30.7115 -30.7115 -19.9847 -19.9847 -19.7387 -19.7387 -19.6892 -19.6892 -19.4288 -19.4288 -19.3186 -19.3186 -18.9407 -18.9407 -3.5678 -3.5678 -3.3723 -3.3723 -2.7929 -2.7929 -2.3007 -2.3007 -2.1409 -2.1409 -1.9455 -1.9455 -1.8759 -1.8759 -1.7821 -1.7821 -1.2787 -1.2787 -0.9300 -0.9300 -0.7481 -0.7481 -0.6371 -0.6371 -0.4272 -0.4272 -0.3509 -0.3509 -0.2878 -0.2878 -0.1169 -0.1169 -0.0201 -0.0201 0.0671 0.0671 5.0183 5.0183 5.4328 5.4328 5.4911 5.4911 6.0050 6.0050 6.1233 6.1233 6.2357 6.2357 6.4103 6.4103 6.8931 6.8931 8.8162 8.8162 9.7567 9.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1959 0.5607 ( 10179 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0168 -37.0168 -33.3513 -33.3513 -31.0851 -31.0851 -30.7115 -30.7115 -19.9720 -19.9720 -19.7323 -19.7323 -19.7023 -19.7023 -19.4277 -19.4277 -19.3209 -19.3209 -18.9450 -18.9450 -3.6898 -3.6898 -3.3810 -3.3810 -2.7270 -2.7270 -2.3228 -2.3228 -1.9931 -1.9931 -1.9233 -1.9233 -1.7802 -1.7802 -1.6621 -1.6621 -1.0659 -1.0659 -1.0048 -1.0048 -0.7759 -0.7759 -0.6595 -0.6595 -0.5640 -0.5640 -0.4684 -0.4684 -0.2797 -0.2797 -0.2514 -0.2514 -0.1478 -0.1478 0.0721 0.0721 5.0168 5.0168 5.5718 5.5718 5.6182 5.6182 5.8897 5.8897 6.0218 6.0218 6.2063 6.2063 6.3816 6.3816 6.8955 6.8955 8.8141 8.8141 9.8843 9.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1959-0.5324 ( 10189 PWs) bands (ev): -66.0479 -66.0479 -57.3706 -57.3706 -38.1929 -38.1929 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0851 -31.0851 -30.7115 -30.7115 -19.9718 -19.9718 -19.7325 -19.7325 -19.7024 -19.7024 -19.4285 -19.4285 -19.3218 -19.3218 -18.9432 -18.9432 -3.6719 -3.6719 -3.3774 -3.3774 -2.7327 -2.7327 -2.3307 -2.3307 -2.0062 -2.0062 -1.9420 -1.9420 -1.7950 -1.7950 -1.6512 -1.6512 -1.0717 -1.0717 -1.0521 -1.0521 -0.8113 -0.8113 -0.6579 -0.6579 -0.5047 -0.5047 -0.3910 -0.3910 -0.2888 -0.2888 -0.2603 -0.2603 -0.1394 -0.1394 0.0788 0.0788 5.0173 5.0173 5.5516 5.5516 5.6010 5.6010 5.8963 5.8963 6.0297 6.0297 6.2080 6.2080 6.3927 6.3927 6.8873 6.8873 8.8094 8.8094 9.9295 9.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1959-0.3138 ( 10199 PWs) bands (ev): -66.0483 -66.0483 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0170 -37.0170 -33.3512 -33.3512 -31.0849 -31.0849 -30.7115 -30.7115 -19.9864 -19.9864 -19.7402 -19.7402 -19.6905 -19.6905 -19.4284 -19.4284 -19.3199 -19.3199 -18.9348 -18.9348 -3.5430 -3.5430 -3.3624 -3.3624 -2.8209 -2.8209 -2.3295 -2.3295 -2.1569 -2.1569 -1.9873 -1.9873 -1.9294 -1.9294 -1.7566 -1.7566 -1.3229 -1.3229 -0.8805 -0.8805 -0.7228 -0.7228 -0.6475 -0.6475 -0.3803 -0.3803 -0.3181 -0.3181 -0.2663 -0.2663 -0.0902 -0.0902 -0.0061 -0.0061 0.0833 0.0833 5.0163 5.0163 5.3665 5.3665 5.4315 5.4315 6.0193 6.0193 6.1145 6.1145 6.2438 6.2438 6.4143 6.4143 6.8759 6.8759 8.7783 8.7783 9.8750 9.8750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1959-0.0952 ( 10180 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0168 -37.0168 -33.3511 -33.3511 -31.0847 -31.0847 -30.7114 -30.7114 -20.0081 -20.0081 -19.7522 -19.7522 -19.6772 -19.6772 -19.4252 -19.4252 -19.3163 -19.3163 -18.9188 -18.9188 -3.4687 -3.4687 -3.3410 -3.3410 -2.9777 -2.9777 -2.3592 -2.3592 -2.2632 -2.2632 -2.0898 -2.0898 -1.9930 -1.9930 -1.8271 -1.8271 -1.4518 -1.4518 -0.6589 -0.6589 -0.5710 -0.5710 -0.4628 -0.4628 -0.3531 -0.3531 -0.2727 -0.2727 -0.2545 -0.2545 -0.0046 -0.0046 0.0667 0.0667 0.1084 0.1084 5.0114 5.0114 5.1697 5.1697 5.2429 5.2429 5.9512 5.9512 6.1030 6.1030 6.3055 6.3055 6.4537 6.4537 6.8812 6.8812 8.5399 8.5399 9.7014 9.7014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3919 0.2469 ( 10167 PWs) bands (ev): -66.0470 -66.0470 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0166 -37.0166 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.8959 -19.8959 -19.7199 -19.7199 -19.6534 -19.6534 -19.5536 -19.5536 -19.3494 -19.3494 -18.9375 -18.9375 -3.3537 -3.3537 -3.0864 -3.0864 -2.7674 -2.7674 -2.3764 -2.3764 -2.1275 -2.1275 -2.0272 -2.0272 -1.9084 -1.9084 -1.8098 -1.8098 -1.3618 -1.3618 -1.2327 -1.2327 -0.9167 -0.9167 -0.8811 -0.8811 -0.3484 -0.3484 -0.2437 -0.2437 -0.2224 -0.2224 -0.0991 -0.0991 -0.0573 -0.0573 0.0623 0.0623 5.4358 5.4358 5.5358 5.5358 5.5980 5.5980 5.8904 5.8904 5.9551 5.9551 6.0786 6.0786 6.4087 6.4087 7.3025 7.3025 8.7884 8.7884 9.8291 9.8291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3919 0.4655 ( 10189 PWs) bands (ev): -66.0478 -66.0478 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0168 -37.0168 -33.3514 -33.3514 -31.0852 -31.0852 -30.7119 -30.7119 -19.8838 -19.8838 -19.7127 -19.7127 -19.6816 -19.6816 -19.5410 -19.5410 -19.3506 -19.3506 -18.9401 -18.9401 -3.4279 -3.4279 -3.1296 -3.1296 -2.6456 -2.6456 -2.3851 -2.3851 -2.0897 -2.0897 -2.0173 -2.0173 -1.9196 -1.9196 -1.7416 -1.7416 -1.2521 -1.2521 -1.2245 -1.2245 -0.9340 -0.9340 -0.8960 -0.8960 -0.4346 -0.4346 -0.3300 -0.3300 -0.2121 -0.2121 -0.1424 -0.1424 -0.0644 -0.0644 0.0309 0.0309 5.4395 5.4395 5.6277 5.6277 5.7019 5.7019 5.8083 5.8083 5.9094 5.9094 6.0177 6.0177 6.3935 6.3935 7.3056 7.3056 8.7646 8.7646 9.8186 9.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8518 0.8518 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3919 0.6841 ( 10198 PWs) bands (ev): -66.0482 -66.0482 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0169 -37.0169 -33.3514 -33.3514 -31.0852 -31.0852 -30.7119 -30.7119 -19.8783 -19.8783 -19.7255 -19.7255 -19.6823 -19.6823 -19.5343 -19.5343 -19.3522 -19.3522 -18.9361 -18.9361 -3.4678 -3.4678 -3.1348 -3.1348 -2.6280 -2.6280 -2.3859 -2.3859 -2.1433 -2.1433 -1.9911 -1.9911 -1.9424 -1.9424 -1.7342 -1.7342 -1.2288 -1.2288 -1.1787 -1.1787 -0.8308 -0.8308 -0.7990 -0.7990 -0.5054 -0.5054 -0.4447 -0.4447 -0.2027 -0.2027 -0.1432 -0.1432 -0.0359 -0.0359 0.0100 0.0100 5.4349 5.4349 5.6040 5.6040 5.6617 5.6617 5.7778 5.7778 5.9074 5.9074 6.0174 6.0174 6.3691 6.3691 7.2940 7.2940 8.7376 8.7376 9.8579 9.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9910 0.9910 0.0211 0.0211 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 0.3919-0.4090 ( 10199 PWs) bands (ev): -66.0482 -66.0482 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0170 -37.0170 -33.3514 -33.3514 -31.0852 -31.0852 -30.7119 -30.7119 -19.8826 -19.8826 -19.7088 -19.7088 -19.6793 -19.6793 -19.5493 -19.5493 -19.3537 -19.3537 -18.9359 -18.9359 -3.3898 -3.3898 -3.0882 -3.0882 -2.7054 -2.7054 -2.4211 -2.4211 -2.0957 -2.0957 -2.0229 -2.0229 -1.9000 -1.9000 -1.7314 -1.7314 -1.2978 -1.2978 -1.2354 -1.2354 -1.0410 -1.0410 -0.8806 -0.8806 -0.3499 -0.3499 -0.2762 -0.2762 -0.2221 -0.2221 -0.1217 -0.1217 -0.0136 -0.0136 0.0103 0.0103 5.4403 5.4403 5.6108 5.6108 5.6704 5.6704 5.7989 5.7989 5.9047 5.9047 6.0158 6.0158 6.4345 6.4345 7.2885 7.2885 8.7086 8.7086 9.8985 9.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9830 0.9830 0.0046 0.0046 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 0.3919-0.1903 ( 10193 PWs) bands (ev): -66.0479 -66.0479 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0170 -37.0170 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.8973 -19.8973 -19.7277 -19.7277 -19.6537 -19.6537 -19.5489 -19.5489 -19.3518 -19.3518 -18.9293 -18.9293 -3.3458 -3.3458 -3.0481 -3.0481 -2.8405 -2.8405 -2.4151 -2.4151 -2.1618 -2.1618 -2.0482 -2.0482 -1.9199 -1.9199 -1.8440 -1.8440 -1.3407 -1.3407 -1.2327 -1.2327 -0.8524 -0.8524 -0.7513 -0.7513 -0.3687 -0.3687 -0.2922 -0.2922 -0.2036 -0.2036 -0.0654 -0.0654 0.0140 0.0140 0.0482 0.0482 5.4160 5.4160 5.4462 5.4462 5.5185 5.5185 5.8917 5.8917 5.9583 5.9583 6.0951 6.0951 6.3888 6.3888 7.2808 7.2808 8.7177 8.7177 9.9175 9.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3919 0.0283 ( 10170 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0167 -37.0167 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.9057 -19.9057 -19.7375 -19.7375 -19.6442 -19.6442 -19.5445 -19.5445 -19.3490 -19.3490 -18.9270 -18.9270 -3.3483 -3.3483 -3.0749 -3.0749 -2.8616 -2.8616 -2.3459 -2.3459 -2.2616 -2.2616 -2.0614 -2.0614 -1.9363 -1.9363 -1.8576 -1.8576 -1.3559 -1.3559 -1.2281 -1.2281 -0.7074 -0.7074 -0.5905 -0.5905 -0.4408 -0.4408 -0.3537 -0.3537 -0.2174 -0.2174 -0.0636 -0.0636 0.0105 0.0105 0.0807 0.0807 5.3779 5.3779 5.4013 5.4013 5.4879 5.4879 5.8880 5.8880 5.9322 5.9322 6.1395 6.1395 6.3916 6.3916 7.2871 7.2871 8.7539 8.7539 9.6885 9.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0001 0.1272 ( 10194 PWs) bands (ev): -66.0480 -66.0480 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0170 -37.0170 -33.3511 -33.3511 -31.0847 -31.0847 -30.7115 -30.7115 -20.0070 -20.0070 -19.7533 -19.7533 -19.6801 -19.6801 -19.4224 -19.4224 -19.3179 -19.3179 -18.9173 -18.9173 -3.4669 -3.4669 -3.3483 -3.3483 -2.9414 -2.9414 -2.3212 -2.3212 -2.2611 -2.2611 -2.0703 -2.0703 -1.9685 -1.9685 -1.8548 -1.8548 -1.4736 -1.4736 -0.6182 -0.6182 -0.5644 -0.5644 -0.5285 -0.5285 -0.3913 -0.3913 -0.3025 -0.3025 -0.2598 -0.2598 -0.0364 -0.0364 0.0573 0.0573 0.1143 0.1143 5.0085 5.0085 5.2059 5.2059 5.2729 5.2729 5.9901 5.9901 6.0919 6.0919 6.2982 6.2982 6.4352 6.4352 6.9000 6.9000 8.6434 8.6434 9.6238 9.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0001 0.3458 ( 10174 PWs) bands (ev): -66.0474 -66.0474 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0169 -37.0169 -33.3512 -33.3512 -31.0849 -31.0849 -30.7115 -30.7115 -19.9847 -19.9847 -19.7397 -19.7397 -19.6984 -19.6984 -19.4248 -19.4248 -19.3215 -19.3215 -18.9310 -18.9310 -3.5625 -3.5625 -3.3701 -3.3701 -2.7650 -2.7650 -2.2938 -2.2938 -2.1426 -2.1426 -1.9393 -1.9393 -1.8672 -1.8672 -1.8107 -1.8107 -1.3326 -1.3326 -0.9383 -0.9383 -0.6858 -0.6858 -0.5915 -0.5915 -0.4441 -0.4441 -0.3668 -0.3668 -0.3352 -0.3352 -0.1210 -0.1210 -0.0156 -0.0156 0.0631 0.0631 5.0149 5.0149 5.4291 5.4291 5.4861 5.4861 5.9894 5.9894 6.1127 6.1127 6.2411 6.2411 6.4252 6.4252 6.9023 6.9023 8.8971 8.8971 9.7805 9.7805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0001 0.5645 ( 10159 PWs) bands (ev): -66.0468 -66.0468 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0167 -37.0167 -33.3513 -33.3513 -31.0850 -31.0850 -30.7116 -30.7116 -19.9729 -19.9729 -19.7336 -19.7336 -19.7057 -19.7057 -19.4246 -19.4246 -19.3222 -19.3222 -18.9408 -18.9408 -3.6853 -3.6853 -3.3776 -3.3776 -2.7140 -2.7140 -2.3129 -2.3129 -1.9898 -1.9898 -1.8974 -1.8974 -1.8019 -1.8019 -1.7031 -1.7031 -1.0940 -1.0940 -1.0214 -1.0214 -0.7249 -0.7249 -0.6122 -0.6122 -0.5224 -0.5224 -0.4842 -0.4842 -0.3408 -0.3408 -0.2908 -0.2908 -0.1166 -0.1166 0.0566 0.0566 5.0150 5.0150 5.5702 5.5702 5.6189 5.6189 5.8827 5.8827 6.0208 6.0208 6.2121 6.2121 6.3800 6.3800 6.9084 6.9084 8.8460 8.8460 9.9240 9.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0001-0.5287 ( 10170 PWs) bands (ev): -66.0472 -66.0472 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0169 -37.0169 -33.3513 -33.3513 -31.0851 -31.0851 -30.7116 -30.7116 -19.9750 -19.9750 -19.7344 -19.7344 -19.6961 -19.6961 -19.4253 -19.4253 -19.3209 -19.3209 -18.9489 -18.9489 -3.6662 -3.6662 -3.3747 -3.3747 -2.7469 -2.7469 -2.3185 -2.3185 -1.9855 -1.9855 -1.9300 -1.9300 -1.8108 -1.8108 -1.6848 -1.6848 -1.0492 -1.0492 -1.0339 -1.0339 -0.8747 -0.8747 -0.5868 -0.5868 -0.5246 -0.5246 -0.3791 -0.3791 -0.3523 -0.3523 -0.2499 -0.2499 -0.0935 -0.0935 0.0547 0.0547 5.0146 5.0146 5.5496 5.5496 5.6041 5.6041 5.8955 5.8955 6.0291 6.0291 6.2092 6.2092 6.3877 6.3877 6.9046 6.9046 8.8183 8.8183 9.8792 9.8792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0001-0.3100 ( 10177 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0850 -31.0850 -30.7115 -30.7115 -19.9897 -19.9897 -19.7417 -19.7417 -19.6817 -19.6817 -19.4245 -19.4245 -19.3186 -19.3186 -18.9443 -18.9443 -3.5316 -3.5316 -3.3626 -3.3626 -2.8457 -2.8457 -2.3064 -2.3064 -2.1567 -2.1567 -2.0065 -2.0065 -1.9198 -1.9198 -1.7851 -1.7851 -1.2645 -1.2645 -0.8629 -0.8629 -0.7912 -0.7912 -0.5763 -0.5763 -0.4292 -0.4292 -0.3537 -0.3537 -0.2570 -0.2570 -0.0776 -0.0776 0.0302 0.0302 0.0592 0.0592 5.0134 5.0134 5.3658 5.3658 5.4400 5.4400 6.0244 6.0244 6.1148 6.1148 6.2441 6.2441 6.3991 6.3991 6.8943 6.8943 8.7804 8.7804 9.7428 9.7428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0001-0.0914 ( 10165 PWs) bands (ev): -66.0470 -66.0470 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0168 -37.0168 -33.3511 -33.3511 -31.0847 -31.0847 -30.7114 -30.7114 -20.0098 -20.0098 -19.7540 -19.7540 -19.6742 -19.6742 -19.4213 -19.4213 -19.3162 -19.3162 -18.9225 -18.9225 -3.4571 -3.4571 -3.3419 -3.3419 -2.9863 -2.9863 -2.3346 -2.3346 -2.2671 -2.2671 -2.1111 -2.1111 -1.9841 -1.9841 -1.8550 -1.8550 -1.4179 -1.4179 -0.6432 -0.6432 -0.5672 -0.5672 -0.4426 -0.4426 -0.3881 -0.3881 -0.3295 -0.3295 -0.2388 -0.2388 -0.0039 -0.0039 0.0728 0.0728 0.1180 0.1180 5.0073 5.0073 5.1682 5.1682 5.2465 5.2465 5.9466 5.9466 6.1027 6.1027 6.3099 6.3099 6.4488 6.4488 6.8973 6.8973 8.5755 8.5755 9.6466 9.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1958 0.2507 ( 10172 PWs) bands (ev): -66.0472 -66.0472 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0167 -37.0167 -33.3512 -33.3512 -31.0848 -31.0848 -30.7118 -30.7118 -19.9843 -19.9843 -19.7187 -19.7187 -19.6480 -19.6480 -19.5131 -19.5131 -19.3100 -19.3100 -18.9283 -18.9283 -3.6192 -3.6192 -3.0854 -3.0854 -2.7601 -2.7601 -2.3666 -2.3666 -2.2370 -2.2370 -2.1588 -2.1588 -1.8434 -1.8434 -1.6789 -1.6789 -1.4097 -1.4097 -0.9243 -0.9243 -0.6299 -0.6299 -0.5993 -0.5993 -0.5575 -0.5575 -0.3872 -0.3872 -0.2525 -0.2525 -0.0622 -0.0622 -0.0200 -0.0200 0.0381 0.0381 5.1588 5.1588 5.3161 5.3161 5.5674 5.5674 5.9479 5.9479 6.0280 6.0280 6.2267 6.2267 6.4502 6.4502 7.0229 7.0229 8.9469 8.9469 9.4513 9.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1958 0.4693 ( 10158 PWs) bands (ev): -66.0468 -66.0468 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0166 -37.0166 -33.3513 -33.3513 -31.0850 -31.0850 -30.7118 -30.7118 -19.9678 -19.9678 -19.7173 -19.7173 -19.6580 -19.6580 -19.5075 -19.5075 -19.3135 -19.3135 -18.9387 -18.9387 -3.7200 -3.7200 -3.1167 -3.1167 -2.6495 -2.6495 -2.3513 -2.3513 -2.1866 -2.1866 -2.0060 -2.0060 -1.8081 -1.8081 -1.6269 -1.6269 -1.2088 -1.2088 -0.9874 -0.9874 -0.7501 -0.7501 -0.6415 -0.6415 -0.5683 -0.5683 -0.5022 -0.5022 -0.3302 -0.3302 -0.1767 -0.1767 -0.0760 -0.0760 -0.0029 -0.0029 5.1685 5.1685 5.5187 5.5187 5.7017 5.7017 5.8128 5.8128 6.0414 6.0414 6.1690 6.1690 6.3879 6.3879 7.0266 7.0266 8.9253 8.9253 9.7410 9.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8532 0.8532 0.0017 0.0017 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 0.1958 0.6879 ( 10177 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0169 -37.0169 -33.3513 -33.3513 -31.0850 -31.0850 -30.7118 -30.7118 -19.9645 -19.9645 -19.7142 -19.7142 -19.6623 -19.6623 -19.5030 -19.5030 -19.3145 -19.3145 -18.9439 -18.9439 -3.7615 -3.7615 -3.1240 -3.1240 -2.6505 -2.6505 -2.3479 -2.3479 -2.2124 -2.2124 -1.9175 -1.9175 -1.8200 -1.8200 -1.6299 -1.6299 -1.0942 -1.0942 -0.9294 -0.9294 -0.7814 -0.7814 -0.6733 -0.6733 -0.5618 -0.5618 -0.4784 -0.4784 -0.4043 -0.4043 -0.2468 -0.2468 -0.0737 -0.0737 0.0029 0.0029 5.1681 5.1681 5.5540 5.5540 5.6678 5.6678 5.7749 5.7749 6.0263 6.0263 6.1607 6.1607 6.3493 6.3493 7.0125 7.0125 8.9160 8.9160 9.7495 9.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0262 0.0262 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 0.1958-0.4052 ( 10190 PWs) bands (ev): -66.0479 -66.0479 -57.3706 -57.3706 -38.1929 -38.1929 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0850 -31.0850 -30.7118 -30.7118 -19.9718 -19.9718 -19.7051 -19.7051 -19.6586 -19.6586 -19.5098 -19.5098 -19.3121 -19.3121 -18.9459 -18.9459 -3.6771 -3.6771 -3.0823 -3.0823 -2.7292 -2.7292 -2.3670 -2.3670 -2.2396 -2.2396 -2.0464 -2.0464 -1.8170 -1.8170 -1.6250 -1.6250 -1.2109 -1.2109 -1.0513 -1.0513 -0.7529 -0.7529 -0.6374 -0.6374 -0.5514 -0.5514 -0.4551 -0.4551 -0.2590 -0.2590 -0.0923 -0.0923 -0.0533 -0.0533 0.0143 0.0143 5.1665 5.1665 5.4464 5.4464 5.6506 5.6506 5.8196 5.8196 6.0324 6.0324 6.2050 6.2050 6.4131 6.4131 7.0176 7.0176 8.8655 8.8655 9.7772 9.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1958-0.1866 ( 10176 PWs) bands (ev): -66.0473 -66.0473 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0848 -31.0848 -30.7117 -30.7117 -19.9910 -19.9910 -19.7137 -19.7137 -19.6490 -19.6490 -19.5091 -19.5091 -19.3085 -19.3085 -18.9303 -18.9303 -3.5911 -3.5911 -3.0783 -3.0783 -2.8505 -2.8505 -2.3573 -2.3573 -2.3447 -2.3447 -2.1520 -2.1520 -1.9449 -1.9449 -1.6586 -1.6586 -1.3542 -1.3542 -0.8833 -0.8833 -0.6279 -0.6279 -0.5712 -0.5712 -0.4921 -0.4921 -0.3349 -0.3349 -0.2597 -0.2597 -0.0196 -0.0196 0.0270 0.0270 0.0762 0.0762 5.1418 5.1418 5.2309 5.2309 5.4585 5.4585 5.9399 5.9399 6.0261 6.0261 6.2195 6.2195 6.4658 6.4658 7.0031 7.0031 8.8505 8.8505 9.4405 9.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1958 0.0320 ( 10178 PWs) bands (ev): -66.0474 -66.0474 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0847 -31.0847 -30.7117 -30.7117 -20.0002 -20.0002 -19.7221 -19.7221 -19.6447 -19.6447 -19.5080 -19.5080 -19.3074 -19.3074 -18.9180 -18.9180 -3.5720 -3.5720 -3.1121 -3.1121 -2.8645 -2.8645 -2.3972 -2.3972 -2.3346 -2.3346 -2.1548 -2.1548 -1.9874 -1.9874 -1.6975 -1.6975 -1.4169 -1.4169 -0.6943 -0.6943 -0.6517 -0.6517 -0.5696 -0.5696 -0.4182 -0.4182 -0.3186 -0.3186 -0.2476 -0.2476 -0.0251 -0.0251 0.0266 0.0266 0.1039 0.1039 5.0927 5.0927 5.1942 5.1942 5.4082 5.4082 5.8754 5.8754 6.0568 6.0568 6.2208 6.2208 6.4978 6.4978 6.9990 6.9990 8.8555 8.8555 9.2708 9.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3917 0.3741 ( 10164 PWs) bands (ev): -66.0469 -66.0469 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0166 -37.0166 -33.3513 -33.3513 -31.0850 -31.0850 -30.7119 -30.7119 -19.9186 -19.9186 -19.7430 -19.7430 -19.6476 -19.6476 -19.5256 -19.5256 -19.3331 -19.3331 -18.9384 -18.9384 -3.6061 -3.6061 -3.1173 -3.1173 -2.6900 -2.6900 -2.3128 -2.3128 -2.1039 -2.1039 -1.8727 -1.8727 -1.8507 -1.8507 -1.6785 -1.6785 -1.3168 -1.3168 -1.1176 -1.1176 -0.9030 -0.9030 -0.8589 -0.8589 -0.4923 -0.4923 -0.3774 -0.3774 -0.2479 -0.2479 -0.1751 -0.1751 -0.0740 -0.0740 -0.0173 -0.0173 5.4418 5.4418 5.5378 5.5378 5.6243 5.6243 5.8555 5.8555 5.9508 5.9508 6.1223 6.1223 6.4014 6.4014 7.2315 7.2315 8.6518 8.6518 9.9481 9.9481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 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 k = 0.2000 0.3917 0.5927 ( 10189 PWs) bands (ev): -66.0479 -66.0479 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0169 -37.0169 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.9110 -19.9110 -19.7657 -19.7657 -19.6381 -19.6381 -19.5179 -19.5179 -19.3354 -19.3354 -18.9370 -18.9370 -3.6831 -3.6831 -3.0791 -3.0791 -2.7271 -2.7271 -2.3034 -2.3034 -2.1023 -2.1023 -1.9221 -1.9221 -1.8381 -1.8381 -1.6379 -1.6379 -1.2217 -1.2217 -1.1088 -1.1088 -0.8906 -0.8906 -0.6595 -0.6595 -0.5715 -0.5715 -0.3836 -0.3836 -0.3476 -0.3476 -0.2156 -0.2156 -0.1035 -0.1035 0.0207 0.0207 5.3924 5.3924 5.4798 5.4798 5.6572 5.6572 5.8567 5.8567 5.8987 5.8987 6.1196 6.1196 6.3499 6.3499 7.2050 7.2050 8.6683 8.6683 9.9285 9.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 k = 0.2000 0.3917 0.8114 ( 10199 PWs) bands (ev): -66.0482 -66.0482 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0170 -37.0170 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.9117 -19.9117 -19.7519 -19.7519 -19.6469 -19.6469 -19.5201 -19.5201 -19.3359 -19.3359 -18.9391 -18.9391 -3.6453 -3.6453 -3.0770 -3.0770 -2.7093 -2.7093 -2.3523 -2.3523 -2.0746 -2.0746 -1.9787 -1.9787 -1.8014 -1.8014 -1.6592 -1.6592 -1.2114 -1.2114 -1.1445 -1.1445 -0.8580 -0.8580 -0.8102 -0.8102 -0.5382 -0.5382 -0.3763 -0.3763 -0.2913 -0.2913 -0.1617 -0.1617 -0.1109 -0.1109 0.0230 0.0230 5.4300 5.4300 5.4860 5.4860 5.6257 5.6257 5.8534 5.8534 5.9406 5.9406 6.1000 6.1000 6.3674 6.3674 7.2056 7.2056 8.6418 8.6418 9.9321 9.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 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 k = 0.2000 0.3917-0.2818 ( 10191 PWs) bands (ev): -66.0479 -66.0479 -57.3706 -57.3706 -38.1929 -38.1929 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.9244 -19.9244 -19.7197 -19.7197 -19.6693 -19.6693 -19.5234 -19.5234 -19.3335 -19.3335 -18.9355 -18.9355 -3.5557 -3.5557 -3.1555 -3.1555 -2.6842 -2.6842 -2.3584 -2.3584 -2.2291 -2.2291 -1.9072 -1.9072 -1.7551 -1.7551 -1.6755 -1.6755 -1.2824 -1.2824 -1.2084 -1.2084 -0.9857 -0.9857 -0.6828 -0.6828 -0.4674 -0.4674 -0.3558 -0.3558 -0.2772 -0.2772 -0.1294 -0.1294 -0.0535 -0.0535 0.0325 0.0325 5.3509 5.3509 5.5189 5.5189 5.6714 5.6714 5.7889 5.7889 5.8861 5.8861 6.1561 6.1561 6.4282 6.4282 7.2338 7.2338 8.5829 8.5829 10.1048 10.1048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9818 0.9818 0.0095 0.0095 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 0.3917-0.0631 ( 10184 PWs) bands (ev): -66.0476 -66.0476 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0849 -31.0849 -30.7119 -30.7119 -19.9394 -19.9394 -19.7077 -19.7077 -19.6841 -19.6841 -19.5174 -19.5174 -19.3301 -19.3301 -18.9254 -18.9254 -3.5151 -3.5151 -3.2583 -3.2583 -2.6813 -2.6813 -2.3781 -2.3781 -2.3065 -2.3065 -1.9221 -1.9221 -1.7940 -1.7940 -1.6719 -1.6719 -1.2743 -1.2743 -1.1534 -1.1534 -0.8746 -0.8746 -0.5536 -0.5536 -0.4635 -0.4635 -0.3684 -0.3684 -0.3069 -0.3069 -0.1462 -0.1462 -0.0503 -0.0503 0.0957 0.0957 5.1927 5.1927 5.5143 5.5143 5.6420 5.6420 5.7711 5.7711 5.8963 5.8963 6.1083 6.1083 6.4756 6.4756 7.2357 7.2357 8.5587 8.5587 9.8684 9.8684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0341 0.0341 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 0.3917 0.1555 ( 10182 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0168 -37.0168 -33.3513 -33.3513 -31.0850 -31.0850 -30.7119 -30.7119 -19.9344 -19.9344 -19.7149 -19.7149 -19.6743 -19.6743 -19.5212 -19.5212 -19.3302 -19.3302 -18.9304 -18.9304 -3.5302 -3.5302 -3.2147 -3.2147 -2.6638 -2.6638 -2.3418 -2.3418 -2.2878 -2.2878 -1.8865 -1.8865 -1.8007 -1.8007 -1.6836 -1.6836 -1.3157 -1.3157 -1.1401 -1.1401 -0.9337 -0.9337 -0.6215 -0.6215 -0.4910 -0.4910 -0.3160 -0.3160 -0.2958 -0.2958 -0.1600 -0.1600 -0.1029 -0.1029 0.0785 0.0785 5.2713 5.2713 5.5262 5.5262 5.6983 5.6983 5.7953 5.7953 5.8988 5.8988 6.1330 6.1330 6.4489 6.4489 7.2450 7.2450 8.5788 8.5788 9.9472 9.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8817 0.8817 0.0059 0.0059 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 = 0.2000-0.3920-0.1197 ( 10144 PWs) bands (ev): -66.0462 -66.0462 -57.3706 -57.3706 -38.1926 -38.1926 -37.2980 -37.2980 -37.0166 -37.0166 -33.3513 -33.3513 -31.0851 -31.0851 -30.7117 -30.7117 -19.8776 -19.8776 -19.8277 -19.8277 -19.6668 -19.6668 -19.4484 -19.4484 -19.3501 -19.3501 -18.9339 -18.9339 -3.5082 -3.5082 -3.3221 -3.3221 -2.7745 -2.7745 -2.1610 -2.1610 -2.0929 -2.0929 -1.9689 -1.9689 -1.9189 -1.9189 -1.7247 -1.7247 -1.2955 -1.2955 -1.1612 -1.1612 -0.9219 -0.9219 -0.5326 -0.5326 -0.4895 -0.4895 -0.3640 -0.3640 -0.2620 -0.2620 -0.1880 -0.1880 -0.0076 -0.0076 0.0358 0.0358 5.2235 5.2235 5.4863 5.4863 5.6278 5.6278 5.8494 5.8494 5.9662 5.9662 6.1633 6.1633 6.4042 6.4042 7.1663 7.1663 8.6442 8.6442 10.0361 10.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 k = 0.2000-0.3920 0.0989 ( 10185 PWs) bands (ev): -66.0477 -66.0477 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0851 -31.0851 -30.7117 -30.7117 -19.8770 -19.8770 -19.8296 -19.8296 -19.6700 -19.6700 -19.4475 -19.4475 -19.3515 -19.3515 -18.9281 -18.9281 -3.5172 -3.5172 -3.3118 -3.3118 -2.7687 -2.7687 -2.2407 -2.2407 -2.0888 -2.0888 -1.9730 -1.9730 -1.8922 -1.8922 -1.7382 -1.7382 -1.2941 -1.2941 -1.1508 -1.1508 -0.8357 -0.8357 -0.6099 -0.6099 -0.4572 -0.4572 -0.3094 -0.3094 -0.2733 -0.2733 -0.1944 -0.1944 -0.0258 -0.0258 0.0547 0.0547 5.1811 5.1811 5.4815 5.4815 5.6173 5.6173 5.8423 5.8423 5.9530 5.9530 6.1554 6.1554 6.4047 6.4047 7.1633 7.1633 8.5942 8.5942 10.1581 10.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 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 k = 0.2000-0.3920 0.3176 ( 10199 PWs) bands (ev): -66.0482 -66.0482 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0170 -37.0170 -33.3513 -33.3513 -31.0852 -31.0852 -30.7118 -30.7118 -19.8695 -19.8695 -19.8093 -19.8093 -19.6889 -19.6889 -19.4517 -19.4517 -19.3531 -19.3531 -18.9326 -18.9326 -3.4793 -3.4793 -3.3293 -3.3293 -2.7200 -2.7200 -2.1830 -2.1830 -2.0546 -2.0546 -1.9361 -1.9361 -1.8692 -1.8692 -1.7456 -1.7456 -1.3123 -1.3123 -1.1376 -1.1376 -0.8954 -0.8954 -0.8107 -0.8107 -0.4602 -0.4602 -0.3329 -0.3329 -0.2572 -0.2572 -0.1926 -0.1926 -0.0334 -0.0334 -0.0024 -0.0024 5.3675 5.3675 5.4928 5.4928 5.6102 5.6102 5.8762 5.8762 5.9891 5.9891 6.1196 6.1196 6.4100 6.4100 7.1481 7.1481 8.6366 8.6366 10.0024 10.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.2000-0.3920-0.7756 ( 10196 PWs) bands (ev): -66.0481 -66.0481 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0169 -37.0169 -33.3513 -33.3513 -31.0852 -31.0852 -30.7118 -30.7118 -19.8718 -19.8718 -19.7985 -19.7985 -19.7012 -19.7012 -19.4492 -19.4492 -19.3514 -19.3514 -18.9324 -18.9324 -3.5232 -3.5232 -3.3420 -3.3420 -2.7286 -2.7286 -2.2449 -2.2449 -2.0467 -2.0467 -1.9095 -1.9095 -1.7873 -1.7873 -1.6489 -1.6489 -1.2519 -1.2519 -1.1249 -1.1249 -0.9209 -0.9209 -0.7048 -0.7048 -0.4540 -0.4540 -0.4295 -0.4295 -0.3329 -0.3329 -0.2750 -0.2750 -0.0943 -0.0943 0.0479 0.0479 5.4161 5.4161 5.4870 5.4870 5.6072 5.6072 5.8533 5.8533 5.9614 5.9614 6.0809 6.0809 6.4049 6.4049 7.1519 7.1519 8.5845 8.5845 10.0806 10.0806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 k = 0.2000-0.3920-0.5569 ( 10184 PWs) bands (ev): -66.0476 -66.0476 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0168 -37.0168 -33.3513 -33.3513 -31.0852 -31.0852 -30.7118 -30.7118 -19.8749 -19.8749 -19.7984 -19.7984 -19.6988 -19.6988 -19.4468 -19.4468 -19.3494 -19.3494 -18.9363 -18.9363 -3.5362 -3.5362 -3.3418 -3.3418 -2.7307 -2.7307 -2.2550 -2.2550 -2.0496 -2.0496 -1.9310 -1.9310 -1.7680 -1.7680 -1.6473 -1.6473 -1.1733 -1.1733 -1.1411 -1.1411 -0.8707 -0.8707 -0.6783 -0.6783 -0.5407 -0.5407 -0.4210 -0.4210 -0.3851 -0.3851 -0.2607 -0.2607 -0.1276 -0.1276 0.0858 0.0858 5.3973 5.3973 5.4846 5.4846 5.6323 5.6323 5.8573 5.8573 5.9544 5.9544 6.0743 6.0743 6.4068 6.4068 7.1605 7.1605 8.5885 8.5885 10.0635 10.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0001 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 k = 0.2000-0.3920-0.3383 ( 10178 PWs) bands (ev): -66.0474 -66.0474 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0168 -37.0168 -33.3513 -33.3513 -31.0852 -31.0852 -30.7117 -30.7117 -19.8744 -19.8744 -19.8053 -19.8053 -19.6839 -19.6839 -19.4500 -19.4500 -19.3500 -19.3500 -18.9423 -18.9423 -3.4800 -3.4800 -3.3423 -3.3423 -2.7319 -2.7319 -2.1369 -2.1369 -2.0340 -2.0340 -1.9579 -1.9579 -1.8774 -1.8774 -1.7097 -1.7097 -1.2592 -1.2592 -1.1552 -1.1552 -0.9535 -0.9535 -0.7955 -0.7955 -0.4202 -0.4202 -0.3892 -0.3892 -0.3146 -0.3146 -0.1616 -0.1616 -0.1304 -0.1304 0.0646 0.0646 5.4237 5.4237 5.5032 5.5032 5.5939 5.5939 5.8884 5.8884 6.0129 6.0129 6.1127 6.1127 6.4053 6.4053 7.1569 7.1569 8.6743 8.6743 9.9493 9.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1960 0.0038 ( 10173 PWs) bands (ev): -66.0473 -66.0473 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0849 -31.0849 -30.7114 -30.7114 -19.9659 -19.9659 -19.7930 -19.7930 -19.6779 -19.6779 -19.4013 -19.4013 -19.3403 -19.3403 -18.9208 -18.9208 -3.5132 -3.5132 -3.3215 -3.3215 -2.8946 -2.8946 -2.2696 -2.2696 -2.1912 -2.1912 -2.1211 -2.1211 -2.0557 -2.0557 -1.7810 -1.7810 -1.4009 -1.4009 -0.7046 -0.7046 -0.6432 -0.6432 -0.5563 -0.5563 -0.3710 -0.3710 -0.3160 -0.3160 -0.2389 -0.2389 -0.0749 -0.0749 0.0445 0.0445 0.1093 0.1093 5.0630 5.0630 5.1702 5.1702 5.4091 5.4091 5.8579 5.8579 6.1137 6.1137 6.2566 6.2566 6.4634 6.4634 6.9398 6.9398 8.6878 8.6878 9.6630 9.6630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1960 0.2224 ( 10187 PWs) bands (ev): -66.0478 -66.0478 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3512 -33.3512 -31.0850 -31.0850 -30.7115 -30.7115 -19.9511 -19.9511 -19.7866 -19.7866 -19.6909 -19.6909 -19.4043 -19.4043 -19.3435 -19.3435 -18.9242 -18.9242 -3.5279 -3.5279 -3.3238 -3.3238 -2.7988 -2.7988 -2.2395 -2.2395 -2.1391 -2.1391 -2.0923 -2.0923 -2.0061 -2.0061 -1.7526 -1.7526 -1.4016 -1.4016 -0.8243 -0.8243 -0.6506 -0.6506 -0.5946 -0.5946 -0.4776 -0.4776 -0.3707 -0.3707 -0.2685 -0.2685 -0.0881 -0.0881 0.0188 0.0188 0.0686 0.0686 5.1383 5.1383 5.2313 5.2313 5.5086 5.5086 5.9894 5.9894 6.0680 6.0680 6.2443 6.2443 6.4125 6.4125 6.9318 6.9318 8.8343 8.8343 9.8143 9.8143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1960 0.4410 ( 10187 PWs) bands (ev): -66.0478 -66.0478 -57.3706 -57.3706 -38.1929 -38.1929 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0851 -31.0851 -30.7116 -30.7116 -19.9297 -19.9297 -19.7828 -19.7828 -19.7039 -19.7039 -19.4059 -19.4059 -19.3453 -19.3453 -18.9340 -18.9340 -3.6027 -3.6027 -3.3506 -3.3506 -2.6989 -2.6989 -2.2089 -2.2089 -2.0906 -2.0906 -2.0520 -2.0520 -1.8143 -1.8143 -1.6891 -1.6891 -1.2449 -1.2449 -0.9733 -0.9733 -0.6816 -0.6816 -0.6549 -0.6549 -0.5555 -0.5555 -0.4847 -0.4847 -0.3126 -0.3126 -0.2476 -0.2476 -0.0276 -0.0276 0.0252 0.0252 5.1529 5.1529 5.4520 5.4520 5.6359 5.6359 5.9324 5.9324 6.0285 6.0285 6.1830 6.1830 6.4252 6.4252 6.9177 6.9177 8.8974 8.8974 9.8851 9.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.2000-0.1960-0.6521 ( 10191 PWs) bands (ev): -66.0479 -66.0479 -57.3706 -57.3706 -38.1929 -38.1929 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0852 -31.0852 -30.7116 -30.7116 -19.9245 -19.9245 -19.7876 -19.7876 -19.7003 -19.7003 -19.4046 -19.4046 -19.3435 -19.3435 -18.9407 -18.9407 -3.6658 -3.6658 -3.3636 -3.3636 -2.6961 -2.6961 -2.2068 -2.2068 -2.1152 -2.1152 -2.0433 -2.0433 -1.7119 -1.7119 -1.5960 -1.5960 -1.1060 -1.1060 -0.9466 -0.9466 -0.6860 -0.6860 -0.6505 -0.6505 -0.5354 -0.5354 -0.4936 -0.4936 -0.4733 -0.4733 -0.4001 -0.4001 -0.0218 -0.0218 0.0182 0.0182 5.1519 5.1519 5.5100 5.5100 5.6420 5.6420 5.9201 5.9201 5.9720 5.9720 6.1427 6.1427 6.4009 6.4009 6.9216 6.9216 8.8539 8.8539 9.8583 9.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 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 = 0.2000-0.1960-0.4335 ( 10169 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0852 -31.0852 -30.7115 -30.7115 -19.9324 -19.9324 -19.7843 -19.7843 -19.6906 -19.6906 -19.4042 -19.4042 -19.3431 -19.3431 -18.9478 -18.9478 -3.6028 -3.6028 -3.3502 -3.3502 -2.7343 -2.7343 -2.1945 -2.1945 -2.1276 -2.1276 -2.0217 -2.0217 -1.7776 -1.7776 -1.7287 -1.7287 -1.1630 -1.1630 -0.9912 -0.9912 -0.7263 -0.7263 -0.6441 -0.6441 -0.5498 -0.5498 -0.5057 -0.5057 -0.3472 -0.3472 -0.2297 -0.2297 -0.0052 -0.0052 0.0440 0.0440 5.1539 5.1539 5.4526 5.4526 5.6391 5.6391 5.9579 5.9579 6.0207 6.0207 6.1771 6.1771 6.4133 6.4133 6.9256 6.9256 8.8939 8.8939 9.7395 9.7395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 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 = 0.2000-0.1960-0.2149 ( 10169 PWs) bands (ev): -66.0472 -66.0472 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0167 -37.0167 -33.3512 -33.3512 -31.0850 -31.0850 -30.7115 -30.7115 -19.9524 -19.9524 -19.7887 -19.7887 -19.6785 -19.6785 -19.4027 -19.4027 -19.3415 -19.3415 -18.9376 -18.9376 -3.5274 -3.5274 -3.3263 -3.3263 -2.8327 -2.8327 -2.1976 -2.1976 -2.1493 -2.1493 -2.0981 -2.0981 -2.0149 -2.0149 -1.7704 -1.7704 -1.3240 -1.3240 -0.9099 -0.9099 -0.6392 -0.6392 -0.5275 -0.5275 -0.4800 -0.4800 -0.3992 -0.3992 -0.3099 -0.3099 -0.0516 -0.0516 0.0103 0.0103 0.0875 0.0875 5.1409 5.1409 5.2310 5.2310 5.5139 5.5139 5.9763 5.9763 6.0884 6.0884 6.2452 6.2452 6.4046 6.4046 6.9372 6.9372 8.8437 8.8437 9.6480 9.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0002 0.2544 ( 10162 PWs) bands (ev): -66.0469 -66.0469 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0167 -37.0167 -33.3513 -33.3513 -31.0849 -31.0849 -30.7120 -30.7120 -19.9013 -19.9013 -19.7269 -19.7269 -19.6584 -19.6584 -19.5491 -19.5491 -19.3506 -19.3506 -18.9226 -18.9226 -3.3189 -3.3189 -3.0818 -3.0818 -2.7362 -2.7362 -2.3459 -2.3459 -2.1491 -2.1491 -2.0535 -2.0535 -1.9023 -1.9023 -1.8466 -1.8466 -1.4489 -1.4489 -1.1414 -1.1414 -0.9290 -0.9290 -0.8329 -0.8329 -0.3620 -0.3620 -0.2780 -0.2780 -0.2169 -0.2169 -0.1378 -0.1378 -0.0709 -0.0709 0.0701 0.0701 5.4240 5.4240 5.5363 5.5363 5.5955 5.5955 5.8725 5.8725 5.9603 5.9603 6.0669 6.0669 6.4233 6.4233 7.3167 7.3167 8.8809 8.8809 9.9195 9.9195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0002 0.4731 ( 10180 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0169 -37.0169 -33.3513 -33.3513 -31.0850 -31.0850 -30.7121 -30.7121 -19.8901 -19.8901 -19.7214 -19.7214 -19.6793 -19.6793 -19.5392 -19.5392 -19.3507 -19.3507 -18.9281 -18.9281 -3.4015 -3.4015 -3.1201 -3.1201 -2.6158 -2.6158 -2.3582 -2.3582 -2.0798 -2.0798 -2.0456 -2.0456 -1.9133 -1.9133 -1.8191 -1.8191 -1.3800 -1.3800 -1.0825 -1.0825 -0.9388 -0.9388 -0.8419 -0.8419 -0.4125 -0.4125 -0.3599 -0.3599 -0.2279 -0.2279 -0.1888 -0.1888 -0.0878 -0.0878 0.0354 0.0354 5.4343 5.4343 5.6308 5.6308 5.6943 5.6943 5.7856 5.7856 5.9195 5.9195 6.0159 6.0159 6.3955 6.3955 7.3235 7.3235 8.8345 8.8345 9.8503 9.8503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9091 0.9091 0.0120 0.0120 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 = 0.4000-0.0002 0.6917 ( 10170 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0168 -37.0168 -33.3514 -33.3514 -31.0851 -31.0851 -30.7120 -30.7120 -19.8892 -19.8892 -19.7220 -19.7220 -19.6780 -19.6780 -19.5323 -19.5323 -19.3481 -19.3481 -18.9391 -18.9391 -3.4520 -3.4520 -3.1241 -3.1241 -2.6280 -2.6280 -2.3578 -2.3578 -2.0983 -2.0983 -2.0405 -2.0405 -1.9212 -1.9212 -1.8200 -1.8200 -1.3074 -1.3074 -1.0126 -1.0126 -0.8806 -0.8806 -0.7727 -0.7727 -0.5316 -0.5316 -0.4392 -0.4392 -0.2534 -0.2534 -0.1138 -0.1138 -0.0821 -0.0821 0.0367 0.0367 5.4304 5.4304 5.6014 5.6014 5.6581 5.6581 5.7558 5.7558 5.9135 5.9135 6.0352 6.0352 6.3591 6.3591 7.3252 7.3252 8.8336 8.8336 9.8164 9.8164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9931 0.9931 0.0985 0.0985 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 = 0.4000-0.0002-0.4014 ( 10165 PWs) bands (ev): -66.0470 -66.0470 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0168 -37.0168 -33.3514 -33.3514 -31.0852 -31.0852 -30.7120 -30.7120 -19.8961 -19.8961 -19.6967 -19.6967 -19.6745 -19.6745 -19.5451 -19.5451 -19.3471 -19.3471 -18.9508 -18.9508 -3.3656 -3.3656 -3.0954 -3.0954 -2.7164 -2.7164 -2.3951 -2.3951 -2.1010 -2.1010 -2.0220 -2.0220 -1.9138 -1.9138 -1.7731 -1.7731 -1.2984 -1.2984 -1.1281 -1.1281 -1.0435 -1.0435 -0.9170 -0.9170 -0.4113 -0.4113 -0.2722 -0.2722 -0.2524 -0.2524 -0.1020 -0.1020 -0.0500 -0.0500 0.0700 0.0700 5.4318 5.4318 5.6162 5.6162 5.6618 5.6618 5.7943 5.7943 5.9085 5.9085 6.0318 6.0318 6.4121 6.4121 7.3259 7.3259 8.8352 8.8352 9.6843 9.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9909 0.9909 0.0064 0.0064 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 = 0.4000-0.0002-0.1828 ( 10168 PWs) bands (ev): -66.0470 -66.0470 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0168 -37.0168 -33.3514 -33.3514 -31.0851 -31.0851 -30.7120 -30.7120 -19.9075 -19.9075 -19.7246 -19.7246 -19.6453 -19.6453 -19.5450 -19.5450 -19.3460 -19.3460 -18.9406 -18.9406 -3.3170 -3.3170 -3.0642 -3.0642 -2.8382 -2.8382 -2.3779 -2.3779 -2.1578 -2.1578 -2.0845 -2.0845 -1.9153 -1.9153 -1.8976 -1.8976 -1.3019 -1.3019 -1.1709 -1.1709 -0.8915 -0.8915 -0.7399 -0.7399 -0.3970 -0.3970 -0.3163 -0.3163 -0.2294 -0.2294 -0.0987 -0.0987 0.0146 0.0146 0.1080 0.1080 5.4007 5.4007 5.4484 5.4484 5.5218 5.5218 5.8774 5.8774 5.9542 5.9542 6.1164 6.1164 6.3753 6.3753 7.3146 7.3146 8.8804 8.8804 9.6355 9.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0002 0.0358 ( 10182 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0169 -37.0169 -33.3513 -33.3513 -31.0849 -31.0849 -30.7120 -30.7120 -19.9126 -19.9126 -19.7410 -19.7410 -19.6416 -19.6416 -19.5418 -19.5418 -19.3470 -19.3470 -18.9234 -18.9234 -3.3194 -3.3194 -3.0722 -3.0722 -2.8516 -2.8516 -2.3310 -2.3310 -2.2277 -2.2277 -2.0576 -2.0576 -2.0073 -2.0073 -1.8941 -1.8941 -1.3542 -1.3542 -1.1643 -1.1643 -0.7169 -0.7169 -0.6041 -0.6041 -0.4162 -0.4162 -0.3785 -0.3785 -0.2414 -0.2414 -0.0929 -0.0929 -0.0170 -0.0170 0.1148 0.1148 5.3626 5.3626 5.4045 5.4045 5.4853 5.4853 5.8726 5.8726 5.9343 5.9343 6.1553 6.1553 6.3704 6.3704 7.3090 7.3090 8.9080 8.9080 9.5833 9.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1957 0.3779 ( 10157 PWs) bands (ev): -66.0467 -66.0467 -57.3706 -57.3706 -38.1927 -38.1927 -37.2980 -37.2980 -37.0167 -37.0167 -33.3513 -33.3513 -31.0849 -31.0849 -30.7120 -30.7120 -19.9223 -19.9223 -19.7452 -19.7452 -19.6488 -19.6488 -19.5282 -19.5282 -19.3320 -19.3320 -18.9291 -18.9291 -3.5918 -3.5918 -3.1120 -3.1120 -2.6659 -2.6659 -2.2927 -2.2927 -2.1182 -2.1182 -1.9164 -1.9164 -1.8550 -1.8550 -1.6631 -1.6631 -1.3713 -1.3713 -1.0513 -1.0513 -0.9212 -0.9212 -0.8150 -0.8150 -0.4897 -0.4897 -0.4152 -0.4152 -0.2356 -0.2356 -0.1923 -0.1923 -0.1389 -0.1389 0.0184 0.0184 5.4384 5.4384 5.5312 5.5312 5.6255 5.6255 5.8578 5.8578 5.9474 5.9474 6.1072 6.1072 6.4154 6.4154 7.2401 7.2401 8.7010 8.7010 9.9157 9.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 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 k = 0.4000 0.1957 0.5965 ( 10185 PWs) bands (ev): -66.0477 -66.0477 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0850 -31.0850 -30.7120 -30.7120 -19.9167 -19.9167 -19.7638 -19.7638 -19.6359 -19.6359 -19.5217 -19.5217 -19.3321 -19.3321 -18.9348 -18.9348 -3.6725 -3.6725 -3.0802 -3.0802 -2.7150 -2.7150 -2.2796 -2.2796 -2.0542 -2.0542 -1.9621 -1.9621 -1.8912 -1.8912 -1.6537 -1.6537 -1.2603 -1.2603 -1.0188 -1.0188 -0.8679 -0.8679 -0.6332 -0.6332 -0.5844 -0.5844 -0.4836 -0.4836 -0.2973 -0.2973 -0.1984 -0.1984 -0.1820 -0.1820 0.0479 0.0479 5.3884 5.3884 5.4768 5.4768 5.6594 5.6594 5.8563 5.8563 5.8976 5.8976 6.1218 6.1218 6.3415 6.3415 7.2131 7.2131 8.7448 8.7448 9.9021 9.9021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 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 k = 0.4000 0.1957 0.8151 ( 10185 PWs) bands (ev): -66.0477 -66.0477 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0851 -31.0851 -30.7120 -30.7120 -19.9201 -19.9201 -19.7444 -19.7444 -19.6409 -19.6409 -19.5240 -19.5240 -19.3305 -19.3305 -18.9461 -18.9461 -3.6342 -3.6342 -3.0892 -3.0892 -2.7167 -2.7167 -2.3108 -2.3108 -2.0448 -2.0448 -1.9728 -1.9728 -1.8716 -1.8716 -1.6639 -1.6639 -1.2352 -1.2352 -1.0696 -1.0696 -0.8913 -0.8913 -0.7876 -0.7876 -0.5545 -0.5545 -0.4090 -0.4090 -0.2883 -0.2883 -0.2031 -0.2031 -0.0656 -0.0656 0.0261 0.0261 5.4266 5.4266 5.4823 5.4823 5.6307 5.6307 5.8603 5.8603 5.9224 5.9224 6.1139 6.1139 6.3587 6.3587 7.2153 7.2153 8.7208 8.7208 9.8758 9.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0001 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 k = 0.4000 0.1957-0.2780 ( 10176 PWs) bands (ev): -66.0473 -66.0473 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0850 -31.0850 -30.7120 -30.7120 -19.9324 -19.9324 -19.7108 -19.7108 -19.6641 -19.6641 -19.5266 -19.5266 -19.3278 -19.3278 -18.9446 -18.9446 -3.5382 -3.5382 -3.1672 -3.1672 -2.6988 -2.6988 -2.3192 -2.3192 -2.2392 -2.2392 -1.9212 -1.9212 -1.8027 -1.8027 -1.6586 -1.6586 -1.2595 -1.2595 -1.1069 -1.1069 -1.0235 -1.0235 -0.7268 -0.7268 -0.5138 -0.5138 -0.3203 -0.3203 -0.2569 -0.2569 -0.2023 -0.2023 -0.0451 -0.0451 0.0650 0.0650 5.3491 5.3491 5.5224 5.5224 5.6685 5.6685 5.7946 5.7946 5.8886 5.8886 6.1529 6.1529 6.4166 6.4166 7.2471 7.2471 8.6409 8.6409 9.9053 9.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9852 0.0063 0.0063 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 0.1957-0.0594 ( 10174 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0849 -31.0849 -30.7120 -30.7120 -19.9450 -19.9450 -19.7053 -19.7053 -19.6801 -19.6801 -19.5202 -19.5202 -19.3263 -19.3263 -18.9272 -18.9272 -3.4969 -3.4969 -3.2604 -3.2604 -2.6929 -2.6929 -2.3673 -2.3673 -2.2916 -2.2916 -1.9209 -1.9209 -1.8496 -1.8496 -1.6454 -1.6454 -1.2740 -1.2740 -1.1040 -1.1040 -0.8851 -0.8851 -0.6202 -0.6202 -0.4539 -0.4539 -0.3374 -0.3374 -0.2739 -0.2739 -0.2073 -0.2073 -0.0656 -0.0656 0.1153 0.1153 5.1906 5.1906 5.5105 5.5105 5.6410 5.6410 5.7777 5.7777 5.8930 5.8930 6.1032 6.1032 6.4725 6.4725 7.2531 7.2531 8.5921 8.5921 9.8428 9.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0214 0.0214 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 0.1957 0.1593 ( 10172 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0848 -31.0848 -30.7120 -30.7120 -19.9386 -19.9386 -19.7173 -19.7173 -19.6727 -19.6727 -19.5241 -19.5241 -19.3289 -19.3289 -18.9231 -18.9231 -3.5138 -3.5138 -3.2100 -3.2100 -2.6616 -2.6616 -2.3111 -2.3111 -2.2859 -2.2859 -1.9262 -1.9262 -1.8167 -1.8167 -1.6586 -1.6586 -1.3517 -1.3517 -1.0896 -1.0896 -0.9503 -0.9503 -0.6429 -0.6429 -0.4899 -0.4899 -0.3132 -0.3132 -0.2694 -0.2694 -0.1885 -0.1885 -0.1125 -0.1125 0.0714 0.0714 5.2679 5.2679 5.5185 5.5185 5.6956 5.6956 5.8055 5.8055 5.8911 5.8911 6.1340 6.1340 6.4450 6.4450 7.2594 7.2594 8.6014 8.6014 9.9882 9.9882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9013 0.9013 0.0028 0.0028 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 0.3916 0.5013 ( 10175 PWs) bands (ev): -66.0474 -66.0474 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3512 -33.3512 -31.0850 -31.0850 -30.7118 -30.7118 -19.9338 -19.9338 -19.8154 -19.8154 -19.6641 -19.6641 -19.4292 -19.4292 -19.3214 -19.3214 -18.9347 -18.9347 -3.8100 -3.8100 -3.3347 -3.3347 -2.7806 -2.7806 -2.1691 -2.1691 -1.9423 -1.9423 -1.8364 -1.8364 -1.6359 -1.6359 -1.4332 -1.4332 -1.2692 -1.2692 -0.9799 -0.9799 -0.8260 -0.8260 -0.7901 -0.7901 -0.6214 -0.6214 -0.4977 -0.4977 -0.3987 -0.3987 -0.2346 -0.2346 -0.2092 -0.2092 0.0302 0.0302 5.2157 5.2157 5.4680 5.4680 5.7175 5.7175 5.7885 5.7885 5.9965 5.9965 6.1632 6.1632 6.4060 6.4060 7.0599 7.0599 8.4682 8.4682 10.1773 10.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6449 0.6449 0.0098 0.0098 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 0.3916 0.7200 ( 10171 PWs) bands (ev): -66.0473 -66.0473 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0850 -31.0850 -30.7118 -30.7118 -19.9336 -19.9336 -19.8165 -19.8165 -19.6614 -19.6614 -19.4283 -19.4283 -19.3216 -19.3216 -18.9371 -18.9371 -3.8221 -3.8221 -3.3284 -3.3284 -2.7901 -2.7901 -2.1969 -2.1969 -1.9343 -1.9343 -1.8444 -1.8444 -1.6307 -1.6307 -1.4235 -1.4235 -1.2333 -1.2333 -0.9912 -0.9912 -0.8383 -0.8383 -0.7843 -0.7843 -0.6551 -0.6551 -0.4453 -0.4453 -0.3554 -0.3554 -0.2653 -0.2653 -0.2243 -0.2243 0.0518 0.0518 5.1784 5.1784 5.4734 5.4734 5.7179 5.7179 5.7912 5.7912 5.9588 5.9588 6.1713 6.1713 6.4059 6.4059 7.0560 7.0560 8.4562 8.4562 10.2165 10.2165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6383 0.6383 0.0080 0.0080 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 0.3916 0.9386 ( 10182 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1929 -38.1929 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0850 -31.0850 -30.7118 -30.7118 -19.9383 -19.9383 -19.7930 -19.7930 -19.6768 -19.6768 -19.4308 -19.4308 -19.3190 -19.3190 -18.9417 -18.9417 -3.7526 -3.7526 -3.3587 -3.3587 -2.7604 -2.7604 -2.1987 -2.1987 -1.9965 -1.9965 -1.8066 -1.8066 -1.6512 -1.6512 -1.4319 -1.4319 -1.2592 -1.2592 -1.0086 -1.0086 -0.8430 -0.8430 -0.7584 -0.7584 -0.6420 -0.6420 -0.5495 -0.5495 -0.3471 -0.3471 -0.2958 -0.2958 -0.0583 -0.0583 -0.0368 -0.0368 5.3442 5.3442 5.3960 5.3960 5.7006 5.7006 5.7470 5.7470 6.0804 6.0804 6.1793 6.1793 6.3929 6.3929 7.0649 7.0649 8.4469 8.4469 10.1579 10.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8632 0.8632 0.1724 0.1724 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 0.3916-0.1545 ( 10186 PWs) bands (ev): -66.0476 -66.0476 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0168 -37.0168 -33.3512 -33.3512 -31.0849 -31.0849 -30.7118 -30.7118 -19.9533 -19.9533 -19.7726 -19.7726 -19.6932 -19.6932 -19.4321 -19.4321 -19.3160 -19.3160 -18.9312 -18.9312 -3.7209 -3.7209 -3.4089 -3.4089 -2.7943 -2.7943 -2.3942 -2.3942 -1.8238 -1.8238 -1.7273 -1.7273 -1.6475 -1.6475 -1.4503 -1.4503 -1.2643 -1.2643 -1.0484 -1.0484 -0.9141 -0.9141 -0.7650 -0.7650 -0.5158 -0.5158 -0.4399 -0.4399 -0.4055 -0.4055 -0.2486 -0.2486 -0.1982 -0.1982 0.0876 0.0876 5.1522 5.1522 5.5433 5.5433 5.6773 5.6773 5.7184 5.7184 5.9812 5.9812 6.1257 6.1257 6.4943 6.4943 7.1006 7.1006 8.3081 8.3081 10.4374 10.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 0.6306 0.6306 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 0.3916 0.0641 ( 10171 PWs) bands (ev): -66.0470 -66.0470 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0168 -37.0168 -33.3512 -33.3512 -31.0849 -31.0849 -30.7118 -30.7118 -19.9560 -19.9560 -19.7713 -19.7713 -19.6970 -19.6970 -19.4317 -19.4317 -19.3156 -19.3156 -18.9263 -18.9263 -3.7200 -3.7200 -3.4168 -3.4168 -2.7909 -2.7909 -2.4111 -2.4111 -1.8029 -1.8029 -1.7343 -1.7343 -1.6620 -1.6620 -1.4509 -1.4509 -1.2488 -1.2488 -0.9630 -0.9630 -0.9183 -0.9183 -0.8587 -0.8587 -0.5272 -0.5272 -0.3931 -0.3931 -0.3701 -0.3701 -0.2842 -0.2842 -0.2145 -0.2145 0.0938 0.0938 5.1245 5.1245 5.5602 5.5602 5.6723 5.6723 5.7224 5.7224 5.9797 5.9797 6.1102 6.1102 6.5128 6.5128 7.1093 7.1093 8.2806 8.2806 10.5133 10.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.5599 0.5599 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 0.3916 0.2827 ( 10165 PWs) bands (ev): -66.0469 -66.0469 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0849 -31.0849 -30.7118 -30.7118 -19.9414 -19.9414 -19.7901 -19.7901 -19.6839 -19.6839 -19.4312 -19.4312 -19.3184 -19.3184 -18.9344 -18.9344 -3.7385 -3.7385 -3.3737 -3.3737 -2.7437 -2.7437 -2.2403 -2.2403 -1.9247 -1.9247 -1.8194 -1.8194 -1.6336 -1.6336 -1.4572 -1.4572 -1.2934 -1.2934 -0.9539 -0.9539 -0.8471 -0.8471 -0.7985 -0.7985 -0.6725 -0.6725 -0.5058 -0.5058 -0.3672 -0.3672 -0.2778 -0.2778 -0.1188 -0.1188 -0.0101 -0.0101 5.3223 5.3223 5.4394 5.4394 5.7060 5.7060 5.7439 5.7439 6.0729 6.0729 6.1850 6.1850 6.4219 6.4219 7.0814 7.0814 8.4197 8.4197 10.1795 10.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8088 0.8088 0.2074 0.2074 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 = 0.4000-0.3921 0.0075 ( 10168 PWs) bands (ev): -66.0472 -66.0472 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0850 -31.0850 -30.7116 -30.7116 -19.9109 -19.9109 -19.8565 -19.8565 -19.6680 -19.6680 -19.3974 -19.3974 -19.3330 -19.3330 -18.9317 -18.9317 -3.7825 -3.7825 -3.4139 -3.4139 -2.7870 -2.7870 -2.2523 -2.2523 -1.9554 -1.9554 -1.7167 -1.7167 -1.6351 -1.6351 -1.5127 -1.5127 -1.2212 -1.2212 -0.9915 -0.9915 -0.9567 -0.9567 -0.8019 -0.8019 -0.5452 -0.5452 -0.4143 -0.4143 -0.3090 -0.3090 -0.2228 -0.2228 -0.1707 -0.1707 0.0495 0.0495 5.0750 5.0750 5.5000 5.5000 5.6732 5.6732 5.8226 5.8226 5.9135 5.9135 6.1689 6.1689 6.4693 6.4693 7.0465 7.0465 8.4204 8.4204 10.3545 10.3545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9793 0.9793 0.0008 0.0008 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 = 0.4000-0.3921 0.2262 ( 10165 PWs) bands (ev): -66.0470 -66.0470 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0168 -37.0168 -33.3512 -33.3512 -31.0850 -31.0850 -30.7117 -30.7117 -19.9085 -19.9085 -19.8451 -19.8451 -19.6802 -19.6802 -19.3984 -19.3984 -19.3336 -19.3336 -18.9327 -18.9327 -3.7440 -3.7440 -3.4158 -3.4158 -2.7461 -2.7461 -2.1816 -2.1816 -2.0278 -2.0278 -1.7273 -1.7273 -1.6428 -1.6428 -1.5186 -1.5186 -1.2584 -1.2584 -0.9898 -0.9898 -0.8656 -0.8656 -0.8230 -0.8230 -0.5111 -0.5111 -0.4987 -0.4987 -0.3497 -0.3497 -0.3144 -0.3144 -0.1157 -0.1157 0.0054 0.0054 5.2067 5.2067 5.4787 5.4787 5.6645 5.6645 5.8142 5.8142 6.0500 6.0500 6.1739 6.1739 6.4138 6.4138 7.0353 7.0353 8.4662 8.4662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0015 0.0015 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 = 0.4000-0.3921 0.4448 ( 10188 PWs) bands (ev): -66.0477 -66.0477 -57.3706 -57.3706 -38.1929 -38.1929 -37.2983 -37.2983 -37.0169 -37.0169 -33.3512 -33.3512 -31.0850 -31.0850 -30.7117 -30.7117 -19.9189 -19.9189 -19.8210 -19.8210 -19.6953 -19.6953 -19.4001 -19.4001 -19.3318 -19.3318 -18.9313 -18.9313 -3.7259 -3.7259 -3.4218 -3.4218 -2.7677 -2.7677 -2.2877 -2.2877 -1.8477 -1.8477 -1.7231 -1.7231 -1.6157 -1.6157 -1.5263 -1.5263 -1.3049 -1.3049 -1.0082 -1.0082 -0.7745 -0.7745 -0.6988 -0.6988 -0.6412 -0.6412 -0.5178 -0.5178 -0.4889 -0.4889 -0.2564 -0.2564 -0.1847 -0.1847 0.0362 0.0362 5.2955 5.2955 5.4583 5.4583 5.6164 5.6164 5.7956 5.7956 6.0890 6.0890 6.1624 6.1624 6.4217 6.4217 7.0308 7.0308 8.4035 8.4035 10.2373 10.2373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0058 0.0058 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 = 0.4000-0.3921-0.6483 ( 10183 PWs) bands (ev): -66.0474 -66.0474 -57.3706 -57.3706 -38.1929 -38.1929 -37.2982 -37.2982 -37.0168 -37.0168 -33.3512 -33.3512 -31.0850 -31.0850 -30.7117 -30.7117 -19.9292 -19.9292 -19.8133 -19.8133 -19.6961 -19.6961 -19.4007 -19.4007 -19.3291 -19.3291 -18.9291 -18.9291 -3.7464 -3.7464 -3.4245 -3.4245 -2.8166 -2.8166 -2.3912 -2.3912 -1.7419 -1.7419 -1.6417 -1.6417 -1.6210 -1.6210 -1.4996 -1.4996 -1.2950 -1.2950 -1.0097 -1.0097 -0.7665 -0.7665 -0.7267 -0.7267 -0.6344 -0.6344 -0.4832 -0.4832 -0.4121 -0.4121 -0.3575 -0.3575 -0.2396 -0.2396 0.1060 0.1060 5.1781 5.1781 5.5373 5.5373 5.6020 5.6020 5.7851 5.7851 5.9996 5.9996 6.1205 6.1205 6.4790 6.4790 7.0430 7.0430 8.3185 8.3185 10.4257 10.4257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0125 0.0125 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 = 0.4000-0.3921-0.4297 ( 10177 PWs) bands (ev): -66.0473 -66.0473 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0169 -37.0169 -33.3513 -33.3513 -31.0850 -31.0850 -30.7117 -30.7117 -19.9205 -19.9205 -19.8210 -19.8210 -19.6881 -19.6881 -19.3997 -19.3997 -19.3299 -19.3299 -18.9397 -18.9397 -3.7258 -3.7258 -3.4234 -3.4234 -2.7833 -2.7833 -2.2895 -2.2895 -1.8410 -1.8410 -1.7410 -1.7410 -1.6427 -1.6427 -1.4862 -1.4862 -1.2625 -1.2625 -0.9672 -0.9672 -0.8311 -0.8311 -0.6937 -0.6937 -0.6436 -0.6436 -0.5976 -0.5976 -0.3933 -0.3933 -0.2785 -0.2785 -0.2250 -0.2250 0.0741 0.0741 5.2959 5.2959 5.4646 5.4646 5.6199 5.6199 5.8010 5.8010 6.0876 6.0876 6.1603 6.1603 6.4160 6.4160 7.0306 7.0306 8.4083 8.4083 10.2303 10.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0039 0.0039 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 = 0.4000-0.3921-0.2111 ( 10152 PWs) bands (ev): -66.0465 -66.0465 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0166 -37.0166 -33.3513 -33.3513 -31.0851 -31.0851 -30.7117 -30.7117 -19.9104 -19.9104 -19.8444 -19.8444 -19.6731 -19.6731 -19.3981 -19.3981 -19.3320 -19.3320 -18.9409 -18.9409 -3.7449 -3.7449 -3.4187 -3.4187 -2.7710 -2.7710 -2.1392 -2.1392 -2.0458 -2.0458 -1.7236 -1.7236 -1.6444 -1.6444 -1.4987 -1.4987 -1.2364 -1.2364 -1.0240 -1.0240 -0.9652 -0.9652 -0.6828 -0.6828 -0.5984 -0.5984 -0.4675 -0.4675 -0.3913 -0.3913 -0.2943 -0.2943 -0.0596 -0.0596 -0.0141 -0.0141 5.2088 5.2088 5.4779 5.4779 5.6685 5.6685 5.8190 5.8190 6.0407 6.0407 6.1842 6.1842 6.4104 6.4104 7.0314 7.0314 8.4765 8.4765 10.1890 10.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9852 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1961 0.1310 ( 10168 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0850 -31.0850 -30.7118 -30.7118 -19.8802 -19.8802 -19.8292 -19.8292 -19.6740 -19.6740 -19.4420 -19.4420 -19.3537 -19.3537 -18.9247 -18.9247 -3.4998 -3.4998 -3.3112 -3.3112 -2.7388 -2.7388 -2.1706 -2.1706 -2.0850 -2.0850 -2.0202 -2.0202 -1.8973 -1.8973 -1.7634 -1.7634 -1.3168 -1.3168 -1.0966 -1.0966 -0.8760 -0.8760 -0.5696 -0.5696 -0.4994 -0.4994 -0.3599 -0.3599 -0.2728 -0.2728 -0.2006 -0.2006 -0.0779 -0.0779 0.0822 0.0822 5.2171 5.2171 5.4815 5.4815 5.6273 5.6273 5.8522 5.8522 5.9657 5.9657 6.1493 6.1493 6.3998 6.3998 7.1762 7.1762 8.7195 8.7195 10.0329 10.0329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 k = 0.4000-0.1961 0.3496 ( 10181 PWs) bands (ev): -66.0475 -66.0475 -57.3706 -57.3706 -38.1928 -38.1928 -37.2982 -37.2982 -37.0168 -37.0168 -33.3513 -33.3513 -31.0850 -31.0850 -30.7119 -30.7119 -19.8767 -19.8767 -19.8044 -19.8044 -19.6979 -19.6979 -19.4438 -19.4438 -19.3555 -19.3555 -18.9266 -18.9266 -3.4776 -3.4776 -3.3195 -3.3195 -2.6884 -2.6884 -2.1487 -2.1487 -2.0805 -2.0805 -1.9205 -1.9205 -1.8467 -1.8467 -1.7675 -1.7675 -1.3664 -1.3664 -1.0543 -1.0543 -0.9222 -0.9222 -0.7793 -0.7793 -0.5147 -0.5147 -0.3612 -0.3612 -0.2767 -0.2767 -0.2128 -0.2128 -0.0905 -0.0905 0.0244 0.0244 5.4128 5.4128 5.5067 5.5067 5.5926 5.5926 5.8725 5.8725 5.9989 5.9989 6.1134 6.1134 6.4273 6.4273 7.1650 7.1650 8.7113 8.7113 9.9583 9.9583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1961 0.5682 ( 10172 PWs) bands (ev): -66.0471 -66.0471 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.8802 -19.8802 -19.7960 -19.7960 -19.7044 -19.7044 -19.4412 -19.4412 -19.3527 -19.3527 -18.9296 -18.9296 -3.5345 -3.5345 -3.3211 -3.3211 -2.7192 -2.7192 -2.2565 -2.2565 -2.0581 -2.0581 -1.8768 -1.8768 -1.7685 -1.7685 -1.7057 -1.7057 -1.2896 -1.2896 -1.0094 -1.0094 -0.9067 -0.9067 -0.6715 -0.6715 -0.5357 -0.5357 -0.4127 -0.4127 -0.3443 -0.3443 -0.2833 -0.2833 -0.1590 -0.1590 0.0680 0.0680 5.3947 5.3947 5.4861 5.4861 5.6277 5.6277 5.8447 5.8447 5.9588 5.9588 6.0790 6.0790 6.4029 6.4029 7.1752 7.1752 8.6130 8.6130 10.0878 10.0878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 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 k = 0.4000-0.1961-0.5249 ( 10175 PWs) bands (ev): -66.0472 -66.0472 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0851 -31.0851 -30.7119 -30.7119 -19.8811 -19.8811 -19.7961 -19.7961 -19.6933 -19.6933 -19.4420 -19.4420 -19.3507 -19.3507 -18.9416 -18.9416 -3.5230 -3.5230 -3.3238 -3.3238 -2.7425 -2.7425 -2.2266 -2.2266 -2.0828 -2.0828 -1.8978 -1.8978 -1.7630 -1.7630 -1.6888 -1.6888 -1.2630 -1.2630 -1.0236 -1.0236 -0.9195 -0.9195 -0.7239 -0.7239 -0.5541 -0.5541 -0.4230 -0.4230 -0.3046 -0.3046 -0.2422 -0.2422 -0.1720 -0.1720 0.1004 0.1004 5.4063 5.4063 5.4912 5.4912 5.6096 5.6096 5.8555 5.8555 5.9573 5.9573 6.0797 6.0797 6.4011 6.4011 7.1733 7.1733 8.6373 8.6373 9.9727 9.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 k = 0.4000-0.1961-0.3063 ( 10173 PWs) bands (ev): -66.0472 -66.0472 -57.3706 -57.3706 -38.1928 -38.1928 -37.2981 -37.2981 -37.0168 -37.0168 -33.3513 -33.3513 -31.0852 -31.0852 -30.7118 -30.7118 -19.8796 -19.8796 -19.8074 -19.8074 -19.6754 -19.6754 -19.4435 -19.4435 -19.3517 -19.3517 -18.9482 -18.9482 -3.4741 -3.4741 -3.3241 -3.3241 -2.7480 -2.7480 -2.1271 -2.1271 -2.0583 -2.0583 -1.9815 -1.9815 -1.8706 -1.8706 -1.7441 -1.7441 -1.2596 -1.2596 -1.1386 -1.1386 -0.9215 -0.9215 -0.7818 -0.7818 -0.4752 -0.4752 -0.4061 -0.4061 -0.2778 -0.2778 -0.1679 -0.1679 -0.0660 -0.0660 0.0712 0.0712 5.3655 5.3655 5.4908 5.4908 5.6172 5.6172 5.8769 5.8769 5.9902 5.9902 6.1255 6.1255 6.3929 6.3929 7.1638 7.1638 8.7324 8.7324 9.8564 9.8564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.4000-0.1961-0.0876 ( 10165 PWs) bands (ev): -66.0469 -66.0469 -57.3706 -57.3706 -38.1927 -38.1927 -37.2981 -37.2981 -37.0167 -37.0167 -33.3513 -33.3513 -31.0851 -31.0851 -30.7118 -30.7118 -19.8816 -19.8816 -19.8312 -19.8312 -19.6648 -19.6648 -19.4404 -19.4404 -19.3517 -19.3517 -18.9342 -18.9342 -3.5126 -3.5126 -3.3104 -3.3104 -2.7670 -2.7670 -2.1560 -2.1560 -2.1011 -2.1011 -2.0436 -2.0436 -1.9032 -1.9032 -1.7478 -1.7478 -1.2558 -1.2558 -1.1435 -1.1435 -0.8426 -0.8426 -0.5647 -0.5647 -0.4871 -0.4871 -0.4130 -0.4130 -0.2787 -0.2787 -0.1724 -0.1724 -0.0075 -0.0075 0.0760 0.0760 5.1789 5.1789 5.4772 5.4772 5.6232 5.6232 5.8147 5.8147 5.9578 5.9578 6.1758 6.1758 6.3962 6.3962 7.1765 7.1765 8.7183 8.7183 9.9550 9.9550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7257 ev ! total energy = -603.36058384 Ry Harris-Foulkes estimate = -603.36058384 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -418.05990865 Ry hartree contribution = 235.51959918 Ry xc contribution = -96.66039287 Ry ewald contribution = -324.15964285 Ry smearing contrib. (-TS) = -0.00023864 Ry convergence has been achieved in 37 iterations Writing output data file CrMoF6.save init_run : 7.28s CPU 7.74s WALL ( 1 calls) electrons : 723.71s CPU 737.04s WALL ( 1 calls) Called by init_run: wfcinit : 6.91s CPU 7.14s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 606.19s CPU 618.14s WALL ( 37 calls) sum_band : 115.00s CPU 116.14s WALL ( 37 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 38 calls) v_h : 0.01s CPU 0.01s WALL ( 38 calls) v_xc : 0.18s CPU 0.17s WALL ( 38 calls) newd : 2.14s CPU 2.16s WALL ( 38 calls) mix_rho : 0.21s CPU 0.22s WALL ( 37 calls) Called by c_bands: init_us_2 : 2.93s CPU 2.91s WALL ( 5700 calls) cegterg : 579.45s CPU 584.44s WALL ( 2812 calls) Called by sum_band: sum_band:bec : 5.22s CPU 5.28s WALL ( 2812 calls) addusdens : 1.66s CPU 1.66s WALL ( 37 calls) Called by *egterg: h_psi : 431.30s CPU 435.42s WALL ( 7448 calls) s_psi : 18.56s CPU 18.40s WALL ( 7448 calls) g_psi : 0.99s CPU 0.97s WALL ( 4560 calls) cdiaghg : 59.87s CPU 60.47s WALL ( 7372 calls) cegterg:over : 20.08s CPU 20.19s WALL ( 4560 calls) cegterg:upda : 13.92s CPU 13.99s WALL ( 4560 calls) cegterg:last : 8.95s CPU 9.08s WALL ( 2812 calls) cdiaghg:chol : 3.58s CPU 3.66s WALL ( 7372 calls) cdiaghg:inve : 2.08s CPU 2.04s WALL ( 7372 calls) cdiaghg:para : 4.01s CPU 4.04s WALL ( 14744 calls) Called by h_psi: h_psi:vloc : 386.68s CPU 390.49s WALL ( 7448 calls) h_psi:vnl : 42.71s CPU 42.98s WALL ( 7448 calls) add_vuspsi : 20.71s CPU 20.89s WALL ( 7448 calls) General routines calbec : 32.01s CPU 32.15s WALL ( 10260 calls) fft : 0.22s CPU 0.24s WALL ( 718 calls) fftw : 453.71s CPU 458.24s WALL ( 2489240 calls) Parallel routines fft_scatter : 158.24s CPU 159.93s WALL ( 2489958 calls) PWSCF : 12m21.95s CPU 12m41.66s WALL This run was terminated on: 17:38:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=