Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31: 7 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 81 38 11 3278 1048 166 Max 82 39 12 3283 1071 169 Sum 2943 1389 403 118129 38175 6005 bravais-lattice index = 14 lattice parameter (alat) = 9.3871 a.u. unit-cell volume = 800.7176 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.387103 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.138580 celldm(5)= -0.138580 celldm(6)= -0.138580 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.138580 0.990351 0.000000 ) a(3) = ( -0.138580 -0.159322 0.977452 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.139930 0.164585 ) b(2) = ( 0.000000 1.009743 0.164585 ) b(3) = ( 0.000000 0.000000 1.023068 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Au 11.00 196.96660 Au( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2046137), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4092273), wk = 0.0160000 k( 4) = ( 0.0000000 0.2019486 0.0329171), wk = 0.0160000 k( 5) = ( 0.0000000 0.2019486 0.2375307), wk = 0.0160000 k( 6) = ( 0.0000000 0.2019486 0.4421444), wk = 0.0160000 k( 7) = ( 0.0000000 0.2019486 -0.3763103), wk = 0.0160000 k( 8) = ( 0.0000000 0.2019486 -0.1716966), wk = 0.0160000 k( 9) = ( 0.0000000 0.4038971 0.0658341), wk = 0.0160000 k( 10) = ( 0.0000000 0.4038971 0.2704478), wk = 0.0160000 k( 11) = ( 0.0000000 0.4038971 0.4750615), wk = 0.0160000 k( 12) = ( 0.0000000 0.4038971 -0.3433932), wk = 0.0160000 k( 13) = ( 0.0000000 0.4038971 -0.1387795), wk = 0.0160000 k( 14) = ( 0.2000000 0.0279861 0.0329171), wk = 0.0160000 k( 15) = ( 0.2000000 0.0279861 0.2375307), wk = 0.0160000 k( 16) = ( 0.2000000 0.0279861 0.4421444), wk = 0.0160000 k( 17) = ( 0.2000000 0.0279861 -0.3763103), wk = 0.0160000 k( 18) = ( 0.2000000 0.0279861 -0.1716966), wk = 0.0160000 k( 19) = ( 0.2000000 0.2299346 0.0658341), wk = 0.0160000 k( 20) = ( 0.2000000 0.2299346 0.2704478), wk = 0.0160000 k( 21) = ( 0.2000000 0.2299346 0.4750615), wk = 0.0160000 k( 22) = ( 0.2000000 0.2299346 -0.3433932), wk = 0.0160000 k( 23) = ( 0.2000000 0.2299346 -0.1387795), wk = 0.0160000 k( 24) = ( 0.2000000 0.4318832 0.0987512), wk = 0.0160000 k( 25) = ( 0.2000000 0.4318832 0.3033649), wk = 0.0160000 k( 26) = ( 0.2000000 0.4318832 0.5079785), wk = 0.0160000 k( 27) = ( 0.2000000 0.4318832 -0.3104761), wk = 0.0160000 k( 28) = ( 0.2000000 0.4318832 -0.1058625), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3759110 -0.0329171), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3759110 0.1716966), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3759110 0.3763103), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3759110 -0.4421444), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3759110 -0.2375307), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1739625 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1739625 0.2046137), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1739625 0.4092273), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1739625 -0.4092273), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1739625 -0.2046137), wk = 0.0160000 k( 39) = ( 0.4000000 0.0559722 0.0658341), wk = 0.0160000 k( 40) = ( 0.4000000 0.0559722 0.2704478), wk = 0.0160000 k( 41) = ( 0.4000000 0.0559722 0.4750615), wk = 0.0160000 k( 42) = ( 0.4000000 0.0559722 -0.3433932), wk = 0.0160000 k( 43) = ( 0.4000000 0.0559722 -0.1387795), wk = 0.0160000 k( 44) = ( 0.4000000 0.2579207 0.0987512), wk = 0.0160000 k( 45) = ( 0.4000000 0.2579207 0.3033649), wk = 0.0160000 k( 46) = ( 0.4000000 0.2579207 0.5079785), wk = 0.0160000 k( 47) = ( 0.4000000 0.2579207 -0.3104761), wk = 0.0160000 k( 48) = ( 0.4000000 0.2579207 -0.1058625), wk = 0.0160000 k( 49) = ( 0.4000000 0.4598693 0.1316683), wk = 0.0160000 k( 50) = ( 0.4000000 0.4598693 0.3362819), wk = 0.0160000 k( 51) = ( 0.4000000 0.4598693 0.5408956), wk = 0.0160000 k( 52) = ( 0.4000000 0.4598693 -0.2775591), wk = 0.0160000 k( 53) = ( 0.4000000 0.4598693 -0.0729454), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3479250 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3479250 0.2046137), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3479250 0.4092273), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3479250 -0.4092273), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3479250 -0.2046137), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1459764 0.0329171), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1459764 0.2375307), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1459764 0.4421444), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1459764 -0.3763103), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1459764 -0.1716966), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 118129 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38175 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 274, 74) NL pseudopotentials 0.32 Mb ( 137, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3283) G-vector shells 0.02 Mb ( 2624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 274, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.34 Mb ( 152, 2, 74) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 61.98106, renormalised to 62.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 19.1 secs total energy = -434.08808494 Ry Harris-Foulkes estimate = -436.88369995 Ry estimated scf accuracy < 3.36375746 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-03, avg # of iterations = 3.0 negative rho (up, down): 7.701E-03 0.000E+00 total cpu time spent up to now is 32.3 secs total energy = -434.67099849 Ry Harris-Foulkes estimate = -438.21197451 Ry estimated scf accuracy < 8.14013235 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-03, avg # of iterations = 2.0 negative rho (up, down): 2.151E-02 0.000E+00 total cpu time spent up to now is 42.8 secs total energy = -436.01432096 Ry Harris-Foulkes estimate = -436.01929954 Ry estimated scf accuracy < 0.01655729 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 8.0 negative rho (up, down): 1.284E-02 0.000E+00 total cpu time spent up to now is 67.8 secs total energy = -436.03477052 Ry Harris-Foulkes estimate = -436.03693105 Ry estimated scf accuracy < 0.00561397 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-06, avg # of iterations = 2.0 negative rho (up, down): 7.647E-03 0.000E+00 total cpu time spent up to now is 77.1 secs total energy = -436.03522788 Ry Harris-Foulkes estimate = -436.03535551 Ry estimated scf accuracy < 0.00044788 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 4.8 negative rho (up, down): 7.916E-03 0.000E+00 total cpu time spent up to now is 91.0 secs total energy = -436.03528665 Ry Harris-Foulkes estimate = -436.03531340 Ry estimated scf accuracy < 0.00007232 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.0 negative rho (up, down): 8.474E-03 0.000E+00 total cpu time spent up to now is 101.4 secs total energy = -436.03529208 Ry Harris-Foulkes estimate = -436.03529662 Ry estimated scf accuracy < 0.00001253 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 2.3 negative rho (up, down): 8.608E-03 0.000E+00 total cpu time spent up to now is 110.7 secs total energy = -436.03529267 Ry Harris-Foulkes estimate = -436.03529305 Ry estimated scf accuracy < 0.00000084 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 negative rho (up, down): 8.619E-03 0.000E+00 total cpu time spent up to now is 122.7 secs total energy = -436.03529286 Ry Harris-Foulkes estimate = -436.03529290 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 2.0 negative rho (up, down): 8.597E-03 0.000E+00 total cpu time spent up to now is 133.4 secs total energy = -436.03529288 Ry Harris-Foulkes estimate = -436.03529289 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 2.0 negative rho (up, down): 8.593E-03 0.000E+00 total cpu time spent up to now is 142.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4793 PWs) bands (ev): -24.2065 -24.2065 -20.3608 -20.3608 -19.7598 -19.7598 -19.7558 -19.7558 -19.6173 -19.6173 -19.3627 -19.3627 -19.3057 -19.3057 -7.8949 -7.8949 -7.6347 -7.6347 -7.6309 -7.6309 -5.7834 -5.7834 -5.6244 -5.6244 -4.8076 -4.8076 -4.3994 -4.3994 -4.0063 -4.0063 -3.6326 -3.6326 -1.8756 -1.8756 -1.4509 -1.4509 -1.3254 -1.3254 -0.4865 -0.4865 -0.4864 -0.4864 -0.3341 -0.3341 -0.2780 -0.2780 0.2598 0.2598 0.2638 0.2638 0.2834 0.2834 0.3053 0.3053 0.6947 0.6947 0.8306 0.8306 0.8790 0.8790 1.2747 1.2747 3.9182 3.9182 4.0486 4.0486 8.4286 8.4286 13.5157 13.5157 13.5223 13.5223 13.8565 13.8787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2046 ( 4772 PWs) bands (ev): -24.2046 -24.2046 -20.3401 -20.3401 -19.7561 -19.7561 -19.7521 -19.7521 -19.6329 -19.6329 -19.3752 -19.3752 -19.3163 -19.3163 -7.9013 -7.9013 -7.6477 -7.6477 -7.6329 -7.6329 -5.7416 -5.7416 -5.5703 -5.5703 -4.7394 -4.7394 -4.3852 -4.3852 -3.9627 -3.9627 -3.5695 -3.5695 -1.9876 -1.9876 -1.5768 -1.5768 -1.4243 -1.4243 -0.5125 -0.5125 -0.4937 -0.4937 -0.4591 -0.4591 -0.1860 -0.1860 0.0620 0.0620 0.2542 0.2542 0.3087 0.3087 0.3443 0.3443 0.7174 0.7174 0.8054 0.8054 0.9126 0.9126 1.3130 1.3130 4.0179 4.0179 4.1635 4.1635 8.8407 8.8407 12.7833 12.7833 13.3926 13.3926 13.5173 13.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.4092 ( 4789 PWs) bands (ev): -24.2016 -24.2016 -20.3039 -20.3039 -19.7481 -19.7481 -19.7347 -19.7347 -19.6769 -19.6769 -19.3967 -19.3967 -19.3299 -19.3299 -7.9130 -7.9130 -7.6684 -7.6684 -7.6344 -7.6344 -5.6776 -5.6776 -5.4768 -5.4768 -4.6260 -4.6260 -4.3646 -4.3646 -3.8700 -3.8700 -3.4186 -3.4186 -2.2253 -2.2253 -1.8463 -1.8463 -1.5512 -1.5512 -0.7333 -0.7333 -0.5264 -0.5264 -0.4618 -0.4618 -0.1086 -0.1086 0.0750 0.0750 0.2607 0.2607 0.3006 0.3006 0.3979 0.3979 0.5025 0.5025 0.8317 0.8317 0.9652 0.9652 1.3725 1.3725 4.1359 4.1359 4.3789 4.3789 9.8388 9.8388 11.5636 11.5636 13.0936 13.0936 13.3268 13.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2019 0.0329 ( 4772 PWs) bands (ev): -24.2046 -24.2046 -20.3401 -20.3401 -19.7561 -19.7561 -19.7521 -19.7521 -19.6329 -19.6329 -19.3752 -19.3752 -19.3163 -19.3163 -7.9013 -7.9013 -7.6477 -7.6477 -7.6329 -7.6329 -5.7416 -5.7416 -5.5703 -5.5703 -4.7394 -4.7394 -4.3852 -4.3852 -3.9627 -3.9627 -3.5695 -3.5695 -1.9876 -1.9876 -1.5768 -1.5768 -1.4243 -1.4243 -0.5125 -0.5125 -0.4937 -0.4937 -0.4591 -0.4591 -0.1860 -0.1860 0.0620 0.0620 0.2542 0.2542 0.3087 0.3087 0.3443 0.3443 0.7174 0.7174 0.8054 0.8054 0.9126 0.9126 1.3130 1.3130 4.0179 4.0179 4.1635 4.1635 8.8407 8.8407 12.7833 12.7833 13.3926 13.3926 13.5173 13.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2019 0.2375 ( 4776 PWs) bands (ev): -24.2026 -24.2026 -20.3170 -20.3170 -19.7457 -19.7457 -19.7364 -19.7364 -19.6577 -19.6577 -19.3937 -19.3937 -19.3354 -19.3354 -7.9046 -7.9046 -7.6553 -7.6553 -7.6306 -7.6306 -5.6993 -5.6993 -5.5062 -5.5062 -4.6735 -4.6735 -4.3645 -4.3645 -3.9167 -3.9167 -3.4568 -3.4568 -2.1431 -2.1431 -1.7180 -1.7180 -1.5328 -1.5328 -0.6550 -0.6550 -0.5073 -0.5073 -0.4862 -0.4862 -0.1373 -0.1373 -0.0321 -0.0321 0.1891 0.1891 0.2942 0.2942 0.3693 0.3693 0.7418 0.7418 0.8058 0.8058 0.9562 0.9562 1.3460 1.3460 4.1276 4.1276 4.3118 4.3118 9.3300 9.3300 12.5974 12.5974 12.7572 12.7572 13.5425 13.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2019 0.4421 ( 4797 PWs) bands (ev): -24.2001 -24.2001 -20.2800 -20.2800 -19.7579 -19.7579 -19.7290 -19.7290 -19.6890 -19.6890 -19.4102 -19.4102 -19.3319 -19.3319 -7.9082 -7.9082 -7.6626 -7.6626 -7.6280 -7.6280 -5.6749 -5.6749 -5.4640 -5.4640 -4.6188 -4.6188 -4.3489 -4.3489 -3.8448 -3.8448 -3.4059 -3.4059 -2.2415 -2.2415 -1.8338 -1.8338 -1.6245 -1.6245 -0.7602 -0.7602 -0.5400 -0.5400 -0.4603 -0.4603 -0.1496 -0.1496 0.0877 0.0877 0.1536 0.1536 0.2915 0.2915 0.4087 0.4087 0.5595 0.5595 0.8150 0.8150 0.9854 0.9854 1.3890 1.3890 4.2157 4.2157 4.3707 4.3707 10.2258 10.2258 11.6291 11.6291 12.8282 12.8282 13.3595 13.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2019-0.3763 ( 4787 PWs) bands (ev): -24.2005 -24.2005 -20.2826 -20.2826 -19.7820 -19.7820 -19.7432 -19.7432 -19.6693 -19.6693 -19.4047 -19.4047 -19.3108 -19.3108 -7.9060 -7.9060 -7.6584 -7.6584 -7.6307 -7.6307 -5.7118 -5.7118 -5.4961 -5.4961 -4.6509 -4.6509 -4.3576 -4.3576 -3.8605 -3.8605 -3.4957 -3.4957 -2.1803 -2.1803 -1.7477 -1.7477 -1.5320 -1.5320 -0.6383 -0.6383 -0.5271 -0.5271 -0.4393 -0.4393 -0.1668 -0.1668 0.1105 0.1105 0.1789 0.1789 0.3086 0.3086 0.4059 0.4059 0.5155 0.5155 0.8046 0.8046 0.9618 0.9618 1.3791 1.3791 4.1048 4.1048 4.3134 4.3134 9.9311 9.9311 11.9188 11.9188 13.0973 13.0973 13.3719 13.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2019-0.1717 ( 4784 PWs) bands (ev): -24.2033 -24.2033 -20.3207 -20.3207 -19.7778 -19.7778 -19.7560 -19.7560 -19.6382 -19.6382 -19.3791 -19.3791 -19.3051 -19.3051 -7.9018 -7.9018 -7.6473 -7.6473 -7.6356 -7.6356 -5.7512 -5.7512 -5.5626 -5.5626 -4.7213 -4.7213 -4.3783 -4.3783 -3.9395 -3.9395 -3.5960 -3.5960 -2.0159 -2.0159 -1.5977 -1.5977 -1.4017 -1.4017 -0.4969 -0.4969 -0.4738 -0.4738 -0.4059 -0.4059 -0.1296 -0.1296 -0.0146 -0.0146 0.1551 0.1551 0.3123 0.3123 0.3896 0.3896 0.6943 0.6943 0.7947 0.7947 0.9091 0.9091 1.3305 1.3305 3.9878 3.9878 4.1787 4.1787 9.0901 9.0901 12.7853 12.7853 13.1469 13.1469 13.6066 13.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4039 0.0658 ( 4789 PWs) bands (ev): -24.2016 -24.2016 -20.3039 -20.3039 -19.7481 -19.7481 -19.7347 -19.7347 -19.6769 -19.6769 -19.3967 -19.3967 -19.3299 -19.3299 -7.9130 -7.9130 -7.6684 -7.6684 -7.6344 -7.6344 -5.6776 -5.6776 -5.4768 -5.4768 -4.6260 -4.6260 -4.3646 -4.3646 -3.8700 -3.8700 -3.4186 -3.4186 -2.2253 -2.2253 -1.8463 -1.8463 -1.5512 -1.5512 -0.7333 -0.7333 -0.5264 -0.5264 -0.4618 -0.4618 -0.1086 -0.1086 0.0750 0.0750 0.2607 0.2607 0.3006 0.3006 0.3979 0.3979 0.5025 0.5025 0.8317 0.8317 0.9652 0.9652 1.3725 1.3725 4.1359 4.1359 4.3789 4.3789 9.8388 9.8388 11.5636 11.5636 13.0935 13.0936 13.3268 13.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4039 0.2704 ( 4797 PWs) bands (ev): -24.2001 -24.2001 -20.2800 -20.2800 -19.7579 -19.7579 -19.7290 -19.7290 -19.6890 -19.6890 -19.4102 -19.4102 -19.3319 -19.3319 -7.9082 -7.9082 -7.6626 -7.6626 -7.6280 -7.6280 -5.6749 -5.6749 -5.4640 -5.4640 -4.6188 -4.6188 -4.3489 -4.3489 -3.8448 -3.8448 -3.4059 -3.4059 -2.2415 -2.2415 -1.8338 -1.8338 -1.6245 -1.6245 -0.7602 -0.7602 -0.5400 -0.5400 -0.4603 -0.4603 -0.1496 -0.1496 0.0877 0.0877 0.1536 0.1536 0.2915 0.2915 0.4086 0.4086 0.5595 0.5595 0.8150 0.8150 0.9854 0.9854 1.3890 1.3890 4.2157 4.2157 4.3707 4.3707 10.2258 10.2258 11.6291 11.6291 12.8282 12.8282 13.3593 13.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4039 0.4751 ( 4775 PWs) bands (ev): -24.1981 -24.1981 -20.2406 -20.2406 -19.7975 -19.7975 -19.7175 -19.7175 -19.7071 -19.7071 -19.4397 -19.4397 -19.3032 -19.3032 -7.8996 -7.8996 -7.6526 -7.6526 -7.6153 -7.6153 -5.7227 -5.7227 -5.4614 -5.4614 -4.6436 -4.6436 -4.3311 -4.3311 -3.8012 -3.8012 -3.4527 -3.4527 -2.2444 -2.2444 -1.8381 -1.8381 -1.5723 -1.5723 -0.7327 -0.7327 -0.6417 -0.6417 -0.3410 -0.3410 -0.1213 -0.1213 0.1128 0.1128 0.1845 0.1845 0.2473 0.2473 0.4269 0.4269 0.5503 0.5503 0.6955 0.6955 0.9793 0.9793 1.4213 1.4213 4.1272 4.1272 4.3976 4.3976 10.7156 10.7156 12.1627 12.1627 12.3472 12.3472 13.3616 13.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4039-0.3434 ( 4794 PWs) bands (ev): -24.1984 -24.1984 -20.2428 -20.2428 -19.8065 -19.8065 -19.7367 -19.7367 -19.6885 -19.6885 -19.4378 -19.4378 -19.2900 -19.2900 -7.8979 -7.8979 -7.6493 -7.6493 -7.6180 -7.6180 -5.7541 -5.7541 -5.4733 -5.4733 -4.6623 -4.6623 -4.3355 -4.3355 -3.8114 -3.8114 -3.4898 -3.4898 -2.2343 -2.2343 -1.8391 -1.8391 -1.4647 -1.4647 -0.7361 -0.7361 -0.5394 -0.5394 -0.3181 -0.3181 -0.1424 -0.1424 0.1030 0.1030 0.2572 0.2572 0.3239 0.3239 0.3450 0.3450 0.4963 0.4963 0.7000 0.7000 0.9649 0.9649 1.4153 1.4153 4.0113 4.0113 4.4010 4.4010 10.4746 10.4746 12.1517 12.1517 13.0551 13.0551 13.1506 13.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4039-0.1388 ( 4787 PWs) bands (ev): -24.2005 -24.2005 -20.2826 -20.2826 -19.7820 -19.7820 -19.7432 -19.7432 -19.6693 -19.6693 -19.4047 -19.4047 -19.3108 -19.3108 -7.9060 -7.9060 -7.6584 -7.6584 -7.6307 -7.6307 -5.7118 -5.7118 -5.4961 -5.4961 -4.6509 -4.6509 -4.3576 -4.3576 -3.8605 -3.8605 -3.4957 -3.4957 -2.1803 -2.1803 -1.7477 -1.7477 -1.5320 -1.5320 -0.6383 -0.6383 -0.5271 -0.5271 -0.4393 -0.4393 -0.1668 -0.1668 0.1105 0.1105 0.1788 0.1788 0.3086 0.3086 0.4059 0.4059 0.5155 0.5155 0.8046 0.8046 0.9618 0.9618 1.3791 1.3791 4.1048 4.1048 4.3134 4.3134 9.9311 9.9311 11.9188 11.9188 13.0973 13.0973 13.3734 13.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0280 0.0329 ( 4772 PWs) bands (ev): -24.2046 -24.2046 -20.3401 -20.3401 -19.7561 -19.7561 -19.7521 -19.7521 -19.6329 -19.6329 -19.3752 -19.3752 -19.3163 -19.3163 -7.9013 -7.9013 -7.6477 -7.6477 -7.6329 -7.6329 -5.7416 -5.7416 -5.5703 -5.5703 -4.7394 -4.7394 -4.3852 -4.3852 -3.9627 -3.9627 -3.5695 -3.5695 -1.9876 -1.9876 -1.5768 -1.5768 -1.4243 -1.4243 -0.5125 -0.5125 -0.4937 -0.4937 -0.4591 -0.4591 -0.1860 -0.1860 0.0620 0.0620 0.2542 0.2542 0.3087 0.3087 0.3443 0.3443 0.7174 0.7174 0.8054 0.8054 0.9126 0.9126 1.3130 1.3130 4.0179 4.0179 4.1635 4.1635 8.8407 8.8407 12.7833 12.7833 13.3926 13.3928 13.5173 13.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0280 0.2375 ( 4776 PWs) bands (ev): -24.2026 -24.2026 -20.3170 -20.3170 -19.7457 -19.7457 -19.7364 -19.7364 -19.6577 -19.6577 -19.3937 -19.3937 -19.3354 -19.3354 -7.9046 -7.9046 -7.6553 -7.6553 -7.6306 -7.6306 -5.6993 -5.6993 -5.5062 -5.5062 -4.6735 -4.6735 -4.3645 -4.3645 -3.9167 -3.9167 -3.4568 -3.4568 -2.1431 -2.1431 -1.7180 -1.7180 -1.5328 -1.5328 -0.6550 -0.6550 -0.5073 -0.5073 -0.4862 -0.4862 -0.1373 -0.1373 -0.0321 -0.0321 0.1891 0.1891 0.2942 0.2942 0.3693 0.3693 0.7417 0.7417 0.8058 0.8058 0.9562 0.9562 1.3460 1.3460 4.1276 4.1276 4.3118 4.3118 9.3300 9.3300 12.5974 12.5974 12.7572 12.7572 13.5425 13.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0280 0.4421 ( 4797 PWs) bands (ev): -24.2001 -24.2001 -20.2800 -20.2800 -19.7580 -19.7580 -19.7290 -19.7290 -19.6890 -19.6890 -19.4102 -19.4102 -19.3319 -19.3319 -7.9082 -7.9082 -7.6626 -7.6626 -7.6280 -7.6280 -5.6749 -5.6749 -5.4640 -5.4640 -4.6188 -4.6188 -4.3489 -4.3489 -3.8448 -3.8448 -3.4059 -3.4059 -2.2415 -2.2415 -1.8338 -1.8338 -1.6245 -1.6245 -0.7602 -0.7602 -0.5400 -0.5400 -0.4603 -0.4603 -0.1496 -0.1496 0.0877 0.0877 0.1536 0.1536 0.2915 0.2915 0.4087 0.4087 0.5595 0.5595 0.8150 0.8150 0.9854 0.9854 1.3890 1.3890 4.2157 4.2157 4.3707 4.3707 10.2258 10.2258 11.6291 11.6291 12.8282 12.8282 13.3594 13.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0280-0.3763 ( 4787 PWs) bands (ev): -24.2005 -24.2005 -20.2826 -20.2826 -19.7820 -19.7820 -19.7432 -19.7432 -19.6693 -19.6693 -19.4047 -19.4047 -19.3108 -19.3108 -7.9060 -7.9060 -7.6584 -7.6584 -7.6307 -7.6307 -5.7118 -5.7118 -5.4961 -5.4961 -4.6509 -4.6509 -4.3576 -4.3576 -3.8605 -3.8605 -3.4957 -3.4957 -2.1803 -2.1803 -1.7477 -1.7477 -1.5320 -1.5320 -0.6383 -0.6383 -0.5271 -0.5271 -0.4393 -0.4393 -0.1668 -0.1668 0.1105 0.1105 0.1789 0.1789 0.3086 0.3086 0.4059 0.4059 0.5155 0.5155 0.8046 0.8046 0.9618 0.9618 1.3791 1.3791 4.1048 4.1048 4.3134 4.3134 9.9311 9.9311 11.9188 11.9188 13.0973 13.0973 13.3719 13.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.0280-0.1717 ( 4784 PWs) bands (ev): -24.2033 -24.2033 -20.3207 -20.3207 -19.7778 -19.7778 -19.7560 -19.7560 -19.6382 -19.6382 -19.3790 -19.3790 -19.3051 -19.3051 -7.9018 -7.9018 -7.6473 -7.6473 -7.6356 -7.6356 -5.7512 -5.7512 -5.5626 -5.5626 -4.7213 -4.7213 -4.3783 -4.3783 -3.9395 -3.9395 -3.5960 -3.5960 -2.0159 -2.0159 -1.5977 -1.5977 -1.4018 -1.4018 -0.4969 -0.4969 -0.4738 -0.4738 -0.4059 -0.4059 -0.1296 -0.1296 -0.0146 -0.0146 0.1551 0.1551 0.3123 0.3123 0.3896 0.3896 0.6943 0.6943 0.7947 0.7947 0.9091 0.9091 1.3305 1.3305 3.9878 3.9878 4.1787 4.1787 9.0901 9.0901 12.7853 12.7853 13.1469 13.1469 13.6067 13.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2299 0.0658 ( 4776 PWs) bands (ev): -24.2026 -24.2026 -20.3170 -20.3170 -19.7457 -19.7457 -19.7364 -19.7364 -19.6577 -19.6577 -19.3937 -19.3937 -19.3354 -19.3354 -7.9046 -7.9046 -7.6553 -7.6553 -7.6306 -7.6306 -5.6993 -5.6993 -5.5062 -5.5062 -4.6735 -4.6735 -4.3645 -4.3645 -3.9167 -3.9167 -3.4568 -3.4568 -2.1431 -2.1431 -1.7180 -1.7180 -1.5328 -1.5328 -0.6550 -0.6550 -0.5073 -0.5073 -0.4862 -0.4862 -0.1373 -0.1373 -0.0321 -0.0321 0.1891 0.1891 0.2942 0.2942 0.3693 0.3693 0.7418 0.7418 0.8058 0.8058 0.9562 0.9562 1.3460 1.3460 4.1276 4.1276 4.3118 4.3118 9.3300 9.3300 12.5974 12.5974 12.7572 12.7572 13.5425 13.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2299 0.2704 ( 4792 PWs) bands (ev): -24.2009 -24.2009 -20.2835 -20.2835 -19.7250 -19.7250 -19.7210 -19.7210 -19.6835 -19.6835 -19.4229 -19.4229 -19.3656 -19.3656 -7.9005 -7.9005 -7.6530 -7.6530 -7.6253 -7.6253 -5.6419 -5.6419 -5.4329 -5.4329 -4.6300 -4.6300 -4.3350 -4.3350 -3.8774 -3.8774 -3.3350 -3.3350 -2.2679 -2.2679 -1.8622 -1.8622 -1.7470 -1.7470 -0.7484 -0.7484 -0.4880 -0.4880 -0.4661 -0.4661 -0.1118 -0.1118 -0.0529 -0.0529 -0.0508 -0.0508 0.3572 0.3572 0.3715 0.3715 0.7638 0.7638 0.8941 0.8941 0.8998 0.8998 1.3369 1.3369 4.3389 4.3389 4.4325 4.4325 9.8335 9.8335 12.5762 12.5762 12.7873 12.7873 13.1680 13.1681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2299 0.4751 ( 4783 PWs) bands (ev): -24.1989 -24.1989 -20.2457 -20.2457 -19.7578 -19.7578 -19.7360 -19.7360 -19.6962 -19.6962 -19.4270 -19.4270 -19.3457 -19.3457 -7.8998 -7.8998 -7.6534 -7.6534 -7.6229 -7.6229 -5.6548 -5.6548 -5.4290 -5.4290 -4.6190 -4.6190 -4.3264 -4.3264 -3.8218 -3.8218 -3.3704 -3.3704 -2.3123 -2.3123 -1.8759 -1.8759 -1.7367 -1.7367 -0.6877 -0.6877 -0.5853 -0.5853 -0.4239 -0.4239 -0.1150 -0.1150 -0.0902 -0.0902 0.0810 0.0810 0.3666 0.3666 0.3824 0.3824 0.6302 0.6302 0.8374 0.8374 0.9553 0.9553 1.3637 1.3637 4.3255 4.3255 4.4179 4.4179 10.5874 10.5874 11.8450 11.8450 12.8236 12.8236 13.3204 13.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2299-0.3434 ( 4788 PWs) bands (ev): -24.1993 -24.1993 -20.2603 -20.2603 -19.7918 -19.7918 -19.7562 -19.7562 -19.6764 -19.6764 -19.4040 -19.4040 -19.3083 -19.3083 -7.9029 -7.9029 -7.6531 -7.6531 -7.6304 -7.6304 -5.7175 -5.7175 -5.4983 -5.4983 -4.6540 -4.6540 -4.3460 -4.3460 -3.8433 -3.8433 -3.5239 -3.5239 -2.1886 -2.1886 -1.7436 -1.7436 -1.5176 -1.5176 -0.6161 -0.6161 -0.5201 -0.5201 -0.4078 -0.4078 -0.1260 -0.1260 -0.1031 -0.1031 0.2188 0.2188 0.3697 0.3697 0.3851 0.3851 0.5245 0.5245 0.8378 0.8378 0.9569 0.9569 1.3734 1.3734 4.0867 4.0867 4.3092 4.3092 10.1316 10.1316 12.2888 12.2888 12.8097 12.8097 13.4276 13.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2299-0.1388 ( 4794 PWs) bands (ev): -24.2017 -24.2017 -20.3044 -20.3044 -19.7858 -19.7858 -19.7496 -19.7496 -19.6591 -19.6591 -19.3768 -19.3768 -19.3074 -19.3074 -7.9056 -7.9056 -7.6504 -7.6504 -7.6396 -7.6396 -5.7473 -5.7473 -5.5427 -5.5427 -4.6833 -4.6833 -4.3669 -4.3669 -3.9062 -3.9062 -3.5536 -3.5536 -2.1237 -2.1237 -1.6549 -1.6549 -1.3827 -1.3827 -0.5711 -0.5711 -0.4557 -0.4557 -0.4218 -0.4218 -0.1192 -0.1192 -0.0088 -0.0088 0.0541 0.0541 0.3600 0.3600 0.3744 0.3744 0.6568 0.6568 0.8763 0.8763 0.9190 0.9190 1.3568 1.3568 3.9512 3.9512 4.2470 4.2470 9.4478 9.4478 12.6980 12.6980 12.8334 12.8334 13.4950 13.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4319 0.0988 ( 4797 PWs) bands (ev): -24.2001 -24.2001 -20.2800 -20.2800 -19.7579 -19.7579 -19.7290 -19.7290 -19.6890 -19.6890 -19.4102 -19.4102 -19.3319 -19.3319 -7.9082 -7.9082 -7.6626 -7.6626 -7.6280 -7.6280 -5.6749 -5.6749 -5.4640 -5.4640 -4.6188 -4.6188 -4.3489 -4.3489 -3.8448 -3.8448 -3.4059 -3.4059 -2.2415 -2.2415 -1.8338 -1.8338 -1.6245 -1.6245 -0.7602 -0.7602 -0.5400 -0.5400 -0.4603 -0.4603 -0.1496 -0.1496 0.0877 0.0877 0.1536 0.1536 0.2915 0.2915 0.4086 0.4086 0.5595 0.5595 0.8150 0.8150 0.9854 0.9854 1.3890 1.3890 4.2157 4.2157 4.3707 4.3707 10.2258 10.2258 11.6291 11.6291 12.8282 12.8282 13.3593 13.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4319 0.3034 ( 4783 PWs) bands (ev): -24.1989 -24.1989 -20.2457 -20.2457 -19.7578 -19.7578 -19.7360 -19.7360 -19.6962 -19.6962 -19.4270 -19.4270 -19.3457 -19.3457 -7.8998 -7.8998 -7.6534 -7.6534 -7.6229 -7.6229 -5.6548 -5.6548 -5.4290 -5.4290 -4.6190 -4.6190 -4.3264 -4.3264 -3.8218 -3.8218 -3.3704 -3.3704 -2.3123 -2.3123 -1.8759 -1.8759 -1.7367 -1.7367 -0.6877 -0.6877 -0.5853 -0.5853 -0.4239 -0.4239 -0.1150 -0.1150 -0.0902 -0.0902 0.0810 0.0810 0.3666 0.3666 0.3824 0.3824 0.6302 0.6302 0.8374 0.8374 0.9553 0.9553 1.3637 1.3637 4.3255 4.3255 4.4179 4.4179 10.5874 10.5874 11.8450 11.8450 12.8236 12.8236 13.3204 13.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4319 0.5080 ( 4762 PWs) bands (ev): -24.1969 -24.1969 -20.2175 -20.2175 -19.7956 -19.7956 -19.7421 -19.7421 -19.7215 -19.7215 -19.4179 -19.4179 -19.3154 -19.3154 -7.9007 -7.9007 -7.6517 -7.6517 -7.6231 -7.6231 -5.7058 -5.7058 -5.4548 -5.4548 -4.6353 -4.6353 -4.3145 -4.3145 -3.7816 -3.7816 -3.4782 -3.4782 -2.2779 -2.2779 -1.8351 -1.8351 -1.5838 -1.5838 -0.7252 -0.7252 -0.5936 -0.5936 -0.4183 -0.4183 -0.0983 -0.0983 -0.0766 -0.0766 0.1636 0.1636 0.3559 0.3559 0.4133 0.4133 0.6175 0.6175 0.7779 0.7779 0.9811 0.9811 1.3933 1.3933 4.1476 4.1476 4.3804 4.3804 11.0190 11.0190 12.3115 12.3115 12.5914 12.5914 13.0171 13.0171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4319-0.3105 ( 4771 PWs) bands (ev): -24.1969 -24.1969 -20.2380 -20.2380 -19.8148 -19.8148 -19.7605 -19.7605 -19.7025 -19.7025 -19.3929 -19.3929 -19.2919 -19.2919 -7.9090 -7.9090 -7.6591 -7.6591 -7.6300 -7.6300 -5.7533 -5.7533 -5.5067 -5.5067 -4.6383 -4.6383 -4.3266 -4.3266 -3.7963 -3.7963 -3.5649 -3.5649 -2.1905 -2.1905 -1.7346 -1.7346 -1.4351 -1.4351 -0.7292 -0.7292 -0.5608 -0.5608 -0.4092 -0.4092 -0.1485 -0.1485 -0.0396 -0.0396 0.3038 0.3038 0.3696 0.3696 0.3963 0.3963 0.5013 0.5013 0.8235 0.8235 1.0024 1.0024 1.4188 1.4188 3.9685 3.9685 4.2664 4.2664 10.7022 10.7022 12.2362 12.2362 12.9824 12.9824 13.0902 13.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4319-0.1059 ( 4781 PWs) bands (ev): -24.1989 -24.1989 -20.2757 -20.2757 -19.7868 -19.7868 -19.7608 -19.7608 -19.6843 -19.6843 -19.3759 -19.3759 -19.3097 -19.3097 -7.9133 -7.9133 -7.6647 -7.6647 -7.6344 -7.6344 -5.7291 -5.7291 -5.5181 -5.5181 -4.6296 -4.6296 -4.3490 -4.3490 -3.8371 -3.8371 -3.5238 -3.5238 -2.1637 -2.1637 -1.7077 -1.7077 -1.4752 -1.4752 -0.7256 -0.7256 -0.4972 -0.4972 -0.4678 -0.4678 -0.1807 -0.1807 0.0244 0.0244 0.1997 0.1997 0.3369 0.3369 0.4314 0.4314 0.5147 0.5147 0.8780 0.8780 0.9891 0.9891 1.4099 1.4099 4.0274 4.0274 4.2451 4.2451 10.2553 10.2553 11.8915 11.8915 12.9053 12.9053 13.3431 13.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3759-0.0329 ( 4787 PWs) bands (ev): -24.2005 -24.2005 -20.2826 -20.2826 -19.7820 -19.7820 -19.7432 -19.7432 -19.6693 -19.6693 -19.4047 -19.4047 -19.3108 -19.3108 -7.9060 -7.9060 -7.6584 -7.6584 -7.6307 -7.6307 -5.7118 -5.7118 -5.4961 -5.4961 -4.6509 -4.6509 -4.3576 -4.3576 -3.8605 -3.8605 -3.4957 -3.4957 -2.1803 -2.1803 -1.7477 -1.7477 -1.5320 -1.5320 -0.6383 -0.6383 -0.5271 -0.5271 -0.4393 -0.4393 -0.1668 -0.1668 0.1105 0.1105 0.1788 0.1788 0.3086 0.3086 0.4059 0.4059 0.5155 0.5155 0.8046 0.8046 0.9618 0.9618 1.3791 1.3791 4.1048 4.1048 4.3134 4.3134 9.9311 9.9311 11.9188 11.9188 13.0973 13.0973 13.3719 13.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3759 0.1717 ( 4788 PWs) bands (ev): -24.1993 -24.1993 -20.2603 -20.2603 -19.7918 -19.7918 -19.7563 -19.7563 -19.6764 -19.6764 -19.4040 -19.4040 -19.3083 -19.3083 -7.9029 -7.9029 -7.6531 -7.6531 -7.6304 -7.6304 -5.7175 -5.7175 -5.4983 -5.4983 -4.6540 -4.6540 -4.3460 -4.3460 -3.8433 -3.8433 -3.5239 -3.5239 -2.1886 -2.1886 -1.7436 -1.7436 -1.5176 -1.5176 -0.6161 -0.6161 -0.5201 -0.5201 -0.4078 -0.4078 -0.1260 -0.1260 -0.1031 -0.1031 0.2188 0.2188 0.3697 0.3697 0.3851 0.3851 0.5245 0.5245 0.8378 0.8378 0.9569 0.9569 1.3734 1.3734 4.0867 4.0867 4.3092 4.3092 10.1316 10.1316 12.2888 12.2888 12.8097 12.8097 13.4277 13.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3759 0.3763 ( 4771 PWs) bands (ev): -24.1969 -24.1969 -20.2380 -20.2380 -19.8148 -19.8148 -19.7605 -19.7605 -19.7025 -19.7025 -19.3929 -19.3929 -19.2919 -19.2919 -7.9090 -7.9090 -7.6591 -7.6591 -7.6300 -7.6300 -5.7533 -5.7533 -5.5067 -5.5067 -4.6383 -4.6383 -4.3266 -4.3266 -3.7963 -3.7963 -3.5649 -3.5649 -2.1905 -2.1905 -1.7346 -1.7346 -1.4351 -1.4351 -0.7292 -0.7292 -0.5608 -0.5608 -0.4092 -0.4092 -0.1485 -0.1485 -0.0396 -0.0396 0.3038 0.3038 0.3696 0.3696 0.3963 0.3963 0.5013 0.5013 0.8235 0.8235 1.0024 1.0024 1.4188 1.4188 3.9685 3.9685 4.2664 4.2664 10.7022 10.7022 12.2362 12.2362 12.9824 12.9824 13.0901 13.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3759-0.4421 ( 4766 PWs) bands (ev): -24.1967 -24.1967 -20.2477 -20.2477 -19.8080 -19.8080 -19.7814 -19.7814 -19.6907 -19.6907 -19.3757 -19.3757 -19.2950 -19.2950 -7.9155 -7.9155 -7.6658 -7.6658 -7.6326 -7.6326 -5.7525 -5.7525 -5.5260 -5.5260 -4.6236 -4.6236 -4.3278 -4.3278 -3.7946 -3.7946 -3.5841 -3.5841 -2.1378 -2.1378 -1.6494 -1.6494 -1.4731 -1.4731 -0.7057 -0.7057 -0.6457 -0.6457 -0.4613 -0.4613 -0.1451 -0.1451 -0.0271 -0.0271 0.2912 0.2912 0.3611 0.3611 0.4615 0.4615 0.4727 0.4727 0.8520 0.8520 1.0217 1.0217 1.4411 1.4411 4.0288 4.0288 4.1405 4.1405 10.7764 10.7764 12.2007 12.2007 12.4716 12.4716 13.3431 13.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3759-0.2375 ( 4781 PWs) bands (ev): -24.1989 -24.1989 -20.2757 -20.2757 -19.7868 -19.7868 -19.7608 -19.7608 -19.6843 -19.6843 -19.3759 -19.3759 -19.3097 -19.3097 -7.9133 -7.9133 -7.6647 -7.6647 -7.6344 -7.6344 -5.7291 -5.7291 -5.5181 -5.5181 -4.6296 -4.6296 -4.3490 -4.3490 -3.8371 -3.8371 -3.5238 -3.5238 -2.1637 -2.1637 -1.7077 -1.7077 -1.4752 -1.4752 -0.7256 -0.7256 -0.4972 -0.4972 -0.4678 -0.4678 -0.1807 -0.1807 0.0244 0.0244 0.1997 0.1997 0.3369 0.3369 0.4314 0.4314 0.5147 0.5147 0.8780 0.8780 0.9891 0.9891 1.4099 1.4099 4.0274 4.0274 4.2451 4.2451 10.2553 10.2553 11.8915 11.8915 12.9053 12.9053 13.3431 13.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1740 0.0000 ( 4784 PWs) bands (ev): -24.2033 -24.2033 -20.3207 -20.3207 -19.7778 -19.7778 -19.7560 -19.7560 -19.6382 -19.6382 -19.3791 -19.3791 -19.3051 -19.3051 -7.9018 -7.9018 -7.6473 -7.6473 -7.6356 -7.6356 -5.7512 -5.7512 -5.5626 -5.5626 -4.7213 -4.7213 -4.3783 -4.3783 -3.9395 -3.9395 -3.5960 -3.5960 -2.0159 -2.0159 -1.5977 -1.5977 -1.4017 -1.4017 -0.4969 -0.4969 -0.4738 -0.4738 -0.4059 -0.4059 -0.1296 -0.1296 -0.0147 -0.0147 0.1551 0.1551 0.3123 0.3123 0.3896 0.3896 0.6943 0.6943 0.7947 0.7947 0.9091 0.9091 1.3305 1.3305 3.9878 3.9878 4.1787 4.1787 9.0901 9.0901 12.7853 12.7853 13.1469 13.1469 13.6067 13.6264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1740 0.2046 ( 4794 PWs) bands (ev): -24.2017 -24.2017 -20.3044 -20.3044 -19.7858 -19.7858 -19.7496 -19.7496 -19.6592 -19.6592 -19.3768 -19.3768 -19.3074 -19.3074 -7.9056 -7.9056 -7.6504 -7.6504 -7.6396 -7.6396 -5.7473 -5.7473 -5.5427 -5.5427 -4.6833 -4.6833 -4.3669 -4.3669 -3.9062 -3.9062 -3.5536 -3.5536 -2.1237 -2.1237 -1.6549 -1.6549 -1.3827 -1.3827 -0.5711 -0.5711 -0.4557 -0.4557 -0.4218 -0.4218 -0.1192 -0.1192 -0.0089 -0.0089 0.0541 0.0541 0.3600 0.3600 0.3744 0.3744 0.6568 0.6568 0.8763 0.8763 0.9190 0.9190 1.3568 1.3568 3.9512 3.9512 4.2470 4.2470 9.4478 9.4478 12.6980 12.6980 12.8334 12.8334 13.4950 13.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1740 0.4092 ( 4781 PWs) bands (ev): -24.1989 -24.1989 -20.2757 -20.2757 -19.7868 -19.7868 -19.7608 -19.7608 -19.6843 -19.6843 -19.3759 -19.3759 -19.3097 -19.3097 -7.9133 -7.9133 -7.6647 -7.6647 -7.6344 -7.6344 -5.7291 -5.7291 -5.5181 -5.5181 -4.6296 -4.6296 -4.3490 -4.3490 -3.8371 -3.8371 -3.5238 -3.5238 -2.1637 -2.1637 -1.7077 -1.7077 -1.4752 -1.4752 -0.7256 -0.7256 -0.4972 -0.4972 -0.4678 -0.4678 -0.1807 -0.1807 0.0244 0.0244 0.1997 0.1997 0.3369 0.3369 0.4314 0.4314 0.5147 0.5147 0.8780 0.8780 0.9891 0.9891 1.4099 1.4099 4.0274 4.0274 4.2451 4.2451 10.2553 10.2553 11.8915 11.8915 12.9053 12.9053 13.3431 13.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1740-0.4092 ( 4781 PWs) bands (ev): -24.1989 -24.1989 -20.2757 -20.2757 -19.7868 -19.7868 -19.7608 -19.7608 -19.6843 -19.6843 -19.3759 -19.3759 -19.3097 -19.3097 -7.9133 -7.9133 -7.6647 -7.6647 -7.6344 -7.6344 -5.7291 -5.7291 -5.5181 -5.5181 -4.6296 -4.6296 -4.3490 -4.3490 -3.8371 -3.8371 -3.5238 -3.5238 -2.1637 -2.1637 -1.7077 -1.7077 -1.4752 -1.4752 -0.7256 -0.7256 -0.4972 -0.4972 -0.4678 -0.4678 -0.1807 -0.1807 0.0244 0.0244 0.1997 0.1997 0.3369 0.3369 0.4314 0.4314 0.5147 0.5147 0.8780 0.8780 0.9891 0.9891 1.4099 1.4099 4.0274 4.0274 4.2451 4.2451 10.2553 10.2553 11.8915 11.8915 12.9053 12.9053 13.3431 13.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1740-0.2046 ( 4794 PWs) bands (ev): -24.2017 -24.2017 -20.3044 -20.3044 -19.7858 -19.7858 -19.7496 -19.7496 -19.6591 -19.6591 -19.3768 -19.3768 -19.3074 -19.3074 -7.9056 -7.9056 -7.6504 -7.6504 -7.6396 -7.6396 -5.7473 -5.7473 -5.5427 -5.5427 -4.6833 -4.6833 -4.3669 -4.3669 -3.9062 -3.9062 -3.5536 -3.5536 -2.1237 -2.1237 -1.6549 -1.6549 -1.3827 -1.3827 -0.5711 -0.5711 -0.4557 -0.4557 -0.4218 -0.4218 -0.1192 -0.1192 -0.0088 -0.0088 0.0541 0.0541 0.3600 0.3600 0.3744 0.3744 0.6568 0.6568 0.8763 0.8763 0.9190 0.9190 1.3568 1.3568 3.9512 3.9512 4.2470 4.2470 9.4478 9.4478 12.6980 12.6980 12.8334 12.8334 13.4950 13.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0560 0.0658 ( 4789 PWs) bands (ev): -24.2016 -24.2016 -20.3039 -20.3039 -19.7481 -19.7481 -19.7347 -19.7347 -19.6769 -19.6769 -19.3967 -19.3967 -19.3299 -19.3299 -7.9130 -7.9130 -7.6684 -7.6684 -7.6344 -7.6344 -5.6776 -5.6776 -5.4768 -5.4768 -4.6260 -4.6260 -4.3646 -4.3646 -3.8700 -3.8700 -3.4186 -3.4186 -2.2253 -2.2253 -1.8463 -1.8463 -1.5512 -1.5512 -0.7333 -0.7333 -0.5264 -0.5264 -0.4618 -0.4618 -0.1086 -0.1086 0.0750 0.0750 0.2607 0.2607 0.3006 0.3006 0.3979 0.3979 0.5025 0.5025 0.8317 0.8317 0.9652 0.9652 1.3725 1.3725 4.1359 4.1359 4.3789 4.3789 9.8388 9.8388 11.5636 11.5636 13.0935 13.0935 13.3268 13.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0560 0.2704 ( 4797 PWs) bands (ev): -24.2001 -24.2001 -20.2800 -20.2800 -19.7580 -19.7580 -19.7290 -19.7290 -19.6890 -19.6890 -19.4102 -19.4102 -19.3319 -19.3319 -7.9082 -7.9082 -7.6626 -7.6626 -7.6280 -7.6280 -5.6749 -5.6749 -5.4640 -5.4640 -4.6188 -4.6188 -4.3489 -4.3489 -3.8448 -3.8448 -3.4059 -3.4059 -2.2415 -2.2415 -1.8338 -1.8338 -1.6245 -1.6245 -0.7602 -0.7602 -0.5400 -0.5400 -0.4603 -0.4603 -0.1496 -0.1496 0.0877 0.0877 0.1536 0.1536 0.2915 0.2915 0.4087 0.4087 0.5595 0.5595 0.8150 0.8150 0.9854 0.9854 1.3890 1.3890 4.2157 4.2157 4.3707 4.3707 10.2258 10.2258 11.6291 11.6291 12.8282 12.8282 13.3594 13.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0560 0.4751 ( 4775 PWs) bands (ev): -24.1981 -24.1981 -20.2406 -20.2406 -19.7975 -19.7975 -19.7174 -19.7174 -19.7071 -19.7071 -19.4397 -19.4397 -19.3032 -19.3032 -7.8996 -7.8996 -7.6526 -7.6526 -7.6153 -7.6153 -5.7227 -5.7227 -5.4614 -5.4614 -4.6436 -4.6436 -4.3311 -4.3311 -3.8012 -3.8012 -3.4527 -3.4527 -2.2444 -2.2444 -1.8381 -1.8381 -1.5723 -1.5723 -0.7327 -0.7327 -0.6417 -0.6417 -0.3410 -0.3410 -0.1213 -0.1213 0.1128 0.1128 0.1845 0.1845 0.2473 0.2473 0.4269 0.4269 0.5503 0.5503 0.6955 0.6955 0.9793 0.9793 1.4212 1.4212 4.1272 4.1272 4.3976 4.3976 10.7156 10.7156 12.1627 12.1627 12.3472 12.3472 13.3616 13.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0560-0.3434 ( 4794 PWs) bands (ev): -24.1984 -24.1984 -20.2428 -20.2428 -19.8065 -19.8065 -19.7367 -19.7367 -19.6885 -19.6885 -19.4378 -19.4378 -19.2900 -19.2900 -7.8979 -7.8979 -7.6493 -7.6493 -7.6180 -7.6180 -5.7541 -5.7541 -5.4733 -5.4733 -4.6623 -4.6623 -4.3355 -4.3355 -3.8114 -3.8114 -3.4898 -3.4898 -2.2343 -2.2343 -1.8391 -1.8391 -1.4647 -1.4647 -0.7361 -0.7361 -0.5394 -0.5394 -0.3181 -0.3181 -0.1424 -0.1424 0.1030 0.1030 0.2572 0.2572 0.3239 0.3239 0.3450 0.3450 0.4963 0.4963 0.7000 0.7000 0.9649 0.9649 1.4153 1.4153 4.0113 4.0113 4.4010 4.4010 10.4746 10.4746 12.1517 12.1517 13.0551 13.0551 13.1506 13.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.0560-0.1388 ( 4787 PWs) bands (ev): -24.2005 -24.2005 -20.2826 -20.2826 -19.7820 -19.7820 -19.7432 -19.7432 -19.6693 -19.6693 -19.4047 -19.4047 -19.3108 -19.3108 -7.9060 -7.9060 -7.6584 -7.6584 -7.6307 -7.6307 -5.7118 -5.7118 -5.4961 -5.4961 -4.6509 -4.6509 -4.3576 -4.3576 -3.8605 -3.8605 -3.4957 -3.4957 -2.1803 -2.1803 -1.7477 -1.7477 -1.5320 -1.5320 -0.6383 -0.6383 -0.5271 -0.5271 -0.4393 -0.4393 -0.1668 -0.1668 0.1105 0.1105 0.1789 0.1789 0.3086 0.3086 0.4059 0.4059 0.5155 0.5155 0.8046 0.8046 0.9618 0.9618 1.3791 1.3791 4.1048 4.1048 4.3134 4.3134 9.9311 9.9311 11.9188 11.9188 13.0973 13.0973 13.3719 13.3720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2579 0.0988 ( 4797 PWs) bands (ev): -24.2001 -24.2001 -20.2800 -20.2800 -19.7579 -19.7579 -19.7290 -19.7290 -19.6890 -19.6890 -19.4102 -19.4102 -19.3319 -19.3319 -7.9082 -7.9082 -7.6626 -7.6626 -7.6280 -7.6280 -5.6749 -5.6749 -5.4640 -5.4640 -4.6188 -4.6188 -4.3489 -4.3489 -3.8448 -3.8448 -3.4059 -3.4059 -2.2415 -2.2415 -1.8338 -1.8338 -1.6245 -1.6245 -0.7602 -0.7602 -0.5400 -0.5400 -0.4603 -0.4603 -0.1496 -0.1496 0.0877 0.0877 0.1536 0.1536 0.2915 0.2915 0.4087 0.4087 0.5595 0.5595 0.8150 0.8150 0.9854 0.9854 1.3890 1.3890 4.2157 4.2157 4.3707 4.3707 10.2258 10.2258 11.6291 11.6291 12.8282 12.8282 13.3593 13.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2579 0.3034 ( 4783 PWs) bands (ev): -24.1989 -24.1989 -20.2457 -20.2457 -19.7578 -19.7578 -19.7360 -19.7360 -19.6962 -19.6962 -19.4270 -19.4270 -19.3457 -19.3457 -7.8998 -7.8998 -7.6534 -7.6534 -7.6229 -7.6229 -5.6548 -5.6548 -5.4290 -5.4290 -4.6190 -4.6190 -4.3264 -4.3264 -3.8218 -3.8218 -3.3704 -3.3704 -2.3123 -2.3123 -1.8759 -1.8759 -1.7367 -1.7367 -0.6877 -0.6877 -0.5853 -0.5853 -0.4239 -0.4239 -0.1150 -0.1150 -0.0902 -0.0902 0.0810 0.0810 0.3666 0.3666 0.3824 0.3824 0.6302 0.6302 0.8374 0.8374 0.9553 0.9553 1.3637 1.3637 4.3255 4.3255 4.4179 4.4179 10.5874 10.5874 11.8450 11.8450 12.8236 12.8236 13.3203 13.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2579 0.5080 ( 4762 PWs) bands (ev): -24.1969 -24.1969 -20.2175 -20.2175 -19.7956 -19.7956 -19.7421 -19.7421 -19.7215 -19.7215 -19.4179 -19.4179 -19.3154 -19.3154 -7.9007 -7.9007 -7.6517 -7.6517 -7.6231 -7.6231 -5.7058 -5.7058 -5.4548 -5.4548 -4.6353 -4.6353 -4.3145 -4.3145 -3.7816 -3.7816 -3.4782 -3.4782 -2.2779 -2.2779 -1.8351 -1.8351 -1.5838 -1.5838 -0.7252 -0.7252 -0.5936 -0.5936 -0.4183 -0.4183 -0.0983 -0.0983 -0.0766 -0.0766 0.1636 0.1636 0.3559 0.3559 0.4133 0.4133 0.6175 0.6175 0.7779 0.7779 0.9811 0.9811 1.3933 1.3933 4.1476 4.1476 4.3804 4.3804 11.0190 11.0190 12.3115 12.3115 12.5913 12.5913 13.0171 13.0171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2579-0.3105 ( 4771 PWs) bands (ev): -24.1969 -24.1969 -20.2380 -20.2380 -19.8148 -19.8148 -19.7605 -19.7605 -19.7025 -19.7025 -19.3929 -19.3929 -19.2919 -19.2919 -7.9090 -7.9090 -7.6591 -7.6591 -7.6300 -7.6300 -5.7533 -5.7533 -5.5067 -5.5067 -4.6383 -4.6383 -4.3266 -4.3266 -3.7963 -3.7963 -3.5649 -3.5649 -2.1905 -2.1905 -1.7346 -1.7346 -1.4351 -1.4351 -0.7292 -0.7292 -0.5608 -0.5608 -0.4092 -0.4092 -0.1485 -0.1485 -0.0396 -0.0396 0.3038 0.3038 0.3696 0.3696 0.3963 0.3963 0.5013 0.5013 0.8235 0.8235 1.0024 1.0024 1.4188 1.4188 3.9685 3.9685 4.2664 4.2664 10.7022 10.7022 12.2362 12.2362 12.9824 12.9824 13.0901 13.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2579-0.1059 ( 4781 PWs) bands (ev): -24.1989 -24.1989 -20.2757 -20.2757 -19.7868 -19.7868 -19.7608 -19.7608 -19.6843 -19.6843 -19.3759 -19.3759 -19.3097 -19.3097 -7.9133 -7.9133 -7.6647 -7.6647 -7.6344 -7.6344 -5.7291 -5.7291 -5.5181 -5.5181 -4.6296 -4.6296 -4.3490 -4.3490 -3.8371 -3.8371 -3.5238 -3.5238 -2.1637 -2.1637 -1.7077 -1.7077 -1.4752 -1.4752 -0.7256 -0.7256 -0.4972 -0.4972 -0.4678 -0.4678 -0.1807 -0.1807 0.0244 0.0244 0.1997 0.1997 0.3369 0.3369 0.4314 0.4314 0.5147 0.5147 0.8780 0.8780 0.9891 0.9891 1.4099 1.4099 4.0274 4.0274 4.2451 4.2451 10.2553 10.2553 11.8915 11.8915 12.9053 12.9053 13.3431 13.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4599 0.1317 ( 4775 PWs) bands (ev): -24.1981 -24.1981 -20.2406 -20.2406 -19.7975 -19.7975 -19.7175 -19.7175 -19.7071 -19.7071 -19.4397 -19.4397 -19.3032 -19.3032 -7.8996 -7.8996 -7.6526 -7.6526 -7.6153 -7.6153 -5.7227 -5.7227 -5.4614 -5.4614 -4.6436 -4.6436 -4.3311 -4.3311 -3.8012 -3.8012 -3.4527 -3.4527 -2.2444 -2.2444 -1.8381 -1.8381 -1.5723 -1.5723 -0.7327 -0.7327 -0.6417 -0.6417 -0.3410 -0.3410 -0.1213 -0.1213 0.1128 0.1128 0.1845 0.1845 0.2473 0.2473 0.4269 0.4269 0.5503 0.5503 0.6955 0.6955 0.9793 0.9793 1.4213 1.4213 4.1272 4.1272 4.3976 4.3976 10.7156 10.7156 12.1627 12.1627 12.3472 12.3472 13.3612 13.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4599 0.3363 ( 4762 PWs) bands (ev): -24.1969 -24.1969 -20.2175 -20.2175 -19.7956 -19.7956 -19.7421 -19.7421 -19.7215 -19.7215 -19.4179 -19.4179 -19.3154 -19.3154 -7.9007 -7.9007 -7.6517 -7.6517 -7.6231 -7.6231 -5.7058 -5.7058 -5.4548 -5.4548 -4.6353 -4.6353 -4.3145 -4.3145 -3.7816 -3.7816 -3.4782 -3.4782 -2.2779 -2.2779 -1.8351 -1.8351 -1.5838 -1.5838 -0.7251 -0.7251 -0.5936 -0.5936 -0.4183 -0.4183 -0.0983 -0.0983 -0.0766 -0.0766 0.1636 0.1636 0.3559 0.3559 0.4133 0.4133 0.6175 0.6175 0.7779 0.7779 0.9811 0.9811 1.3933 1.3933 4.1476 4.1476 4.3804 4.3804 11.0190 11.0190 12.3115 12.3116 12.5914 12.5914 13.0171 13.0171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4599 0.5409 ( 4786 PWs) bands (ev): -24.1947 -24.1947 -20.2105 -20.2105 -19.8096 -19.8096 -19.8047 -19.8047 -19.7138 -19.7138 -19.3646 -19.3646 -19.3024 -19.3024 -7.9182 -7.9182 -7.6654 -7.6654 -7.6436 -7.6436 -5.7346 -5.7346 -5.5051 -5.5051 -4.6129 -4.6129 -4.2964 -4.2964 -3.7556 -3.7556 -3.6202 -3.6202 -2.2105 -2.2105 -1.6619 -1.6619 -1.4885 -1.4885 -0.6911 -0.6911 -0.6439 -0.6439 -0.5803 -0.5803 -0.0702 -0.0702 -0.0625 -0.0625 0.1819 0.1819 0.4356 0.4356 0.4401 0.4401 0.6415 0.6415 0.8420 0.8420 1.0396 1.0396 1.4178 1.4178 4.0435 4.0435 4.1313 4.1313 11.4521 11.4521 12.3174 12.3174 12.4131 12.4131 13.1796 13.1796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4599-0.2776 ( 4754 PWs) bands (ev): -24.1946 -24.1946 -20.2297 -20.2297 -19.8260 -19.8260 -19.8138 -19.8138 -19.6942 -19.6942 -19.3491 -19.3491 -19.2855 -19.2855 -7.9275 -7.9275 -7.6756 -7.6756 -7.6481 -7.6481 -5.7665 -5.7665 -5.5452 -5.5452 -4.6038 -4.6038 -4.3030 -4.3030 -3.7799 -3.7799 -3.6420 -3.6420 -2.1698 -2.1698 -1.5979 -1.5979 -1.4052 -1.4052 -0.7032 -0.7032 -0.6039 -0.6039 -0.5510 -0.5510 -0.1143 -0.1143 -0.0604 -0.0604 0.2937 0.2937 0.4339 0.4339 0.4461 0.4461 0.5461 0.5461 0.9021 0.9021 1.0539 1.0539 1.4472 1.4472 3.9065 3.9065 4.0375 4.0375 11.1698 11.1698 12.2785 12.2785 12.5869 12.5870 13.3101 13.3103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4599-0.0729 ( 4766 PWs) bands (ev): -24.1967 -24.1967 -20.2477 -20.2477 -19.8080 -19.8080 -19.7814 -19.7814 -19.6907 -19.6907 -19.3757 -19.3757 -19.2950 -19.2950 -7.9155 -7.9155 -7.6658 -7.6658 -7.6326 -7.6326 -5.7525 -5.7525 -5.5260 -5.5260 -4.6236 -4.6236 -4.3278 -4.3278 -3.7946 -3.7946 -3.5841 -3.5841 -2.1378 -2.1378 -1.6494 -1.6494 -1.4731 -1.4731 -0.7057 -0.7057 -0.6457 -0.6457 -0.4613 -0.4613 -0.1451 -0.1451 -0.0271 -0.0271 0.2912 0.2912 0.3611 0.3611 0.4615 0.4615 0.4727 0.4727 0.8520 0.8520 1.0217 1.0217 1.4411 1.4411 4.0288 4.0288 4.1405 4.1405 10.7764 10.7764 12.2007 12.2007 12.4716 12.4716 13.3432 13.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3479 0.0000 ( 4794 PWs) bands (ev): -24.1984 -24.1984 -20.2428 -20.2428 -19.8065 -19.8065 -19.7367 -19.7367 -19.6885 -19.6885 -19.4378 -19.4378 -19.2900 -19.2900 -7.8979 -7.8979 -7.6493 -7.6493 -7.6180 -7.6180 -5.7541 -5.7541 -5.4733 -5.4733 -4.6623 -4.6623 -4.3355 -4.3355 -3.8114 -3.8114 -3.4898 -3.4898 -2.2343 -2.2343 -1.8391 -1.8391 -1.4647 -1.4647 -0.7361 -0.7361 -0.5394 -0.5394 -0.3181 -0.3181 -0.1424 -0.1424 0.1030 0.1030 0.2572 0.2572 0.3239 0.3239 0.3450 0.3450 0.4963 0.4963 0.7000 0.7000 0.9649 0.9649 1.4153 1.4153 4.0113 4.0113 4.4010 4.4010 10.4746 10.4746 12.1517 12.1517 13.0551 13.0551 13.1506 13.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3479 0.2046 ( 4771 PWs) bands (ev): -24.1969 -24.1969 -20.2380 -20.2380 -19.8148 -19.8148 -19.7605 -19.7605 -19.7025 -19.7025 -19.3929 -19.3929 -19.2919 -19.2919 -7.9090 -7.9090 -7.6591 -7.6591 -7.6300 -7.6300 -5.7533 -5.7533 -5.5067 -5.5067 -4.6383 -4.6383 -4.3266 -4.3266 -3.7963 -3.7963 -3.5649 -3.5649 -2.1905 -2.1905 -1.7346 -1.7346 -1.4351 -1.4351 -0.7292 -0.7292 -0.5608 -0.5608 -0.4092 -0.4092 -0.1485 -0.1485 -0.0396 -0.0396 0.3038 0.3038 0.3696 0.3696 0.3963 0.3963 0.5013 0.5013 0.8235 0.8235 1.0024 1.0024 1.4188 1.4188 3.9685 3.9685 4.2664 4.2664 10.7022 10.7022 12.2362 12.2362 12.9824 12.9824 13.0901 13.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3479 0.4092 ( 4754 PWs) bands (ev): -24.1946 -24.1946 -20.2297 -20.2297 -19.8260 -19.8260 -19.8138 -19.8138 -19.6942 -19.6942 -19.3491 -19.3491 -19.2854 -19.2854 -7.9275 -7.9275 -7.6756 -7.6756 -7.6481 -7.6481 -5.7665 -5.7665 -5.5452 -5.5452 -4.6038 -4.6038 -4.3030 -4.3030 -3.7799 -3.7799 -3.6420 -3.6420 -2.1698 -2.1698 -1.5979 -1.5979 -1.4052 -1.4052 -0.7032 -0.7032 -0.6039 -0.6039 -0.5510 -0.5510 -0.1143 -0.1143 -0.0604 -0.0604 0.2937 0.2937 0.4339 0.4339 0.4461 0.4461 0.5461 0.5461 0.9021 0.9021 1.0539 1.0539 1.4472 1.4472 3.9065 3.9065 4.0375 4.0375 11.1698 11.1698 12.2785 12.2785 12.5870 12.5870 13.3102 13.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3479-0.4092 ( 4754 PWs) bands (ev): -24.1946 -24.1946 -20.2297 -20.2297 -19.8260 -19.8260 -19.8138 -19.8138 -19.6942 -19.6942 -19.3491 -19.3491 -19.2855 -19.2855 -7.9275 -7.9275 -7.6756 -7.6756 -7.6481 -7.6481 -5.7665 -5.7665 -5.5452 -5.5452 -4.6038 -4.6038 -4.3030 -4.3030 -3.7799 -3.7799 -3.6420 -3.6420 -2.1698 -2.1698 -1.5979 -1.5979 -1.4052 -1.4052 -0.7032 -0.7032 -0.6039 -0.6039 -0.5510 -0.5510 -0.1143 -0.1143 -0.0604 -0.0604 0.2937 0.2937 0.4339 0.4339 0.4461 0.4461 0.5461 0.5461 0.9021 0.9021 1.0539 1.0539 1.4472 1.4472 3.9065 3.9065 4.0375 4.0375 11.1698 11.1698 12.2785 12.2785 12.5870 12.5870 13.3101 13.3102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3479-0.2046 ( 4771 PWs) bands (ev): -24.1969 -24.1969 -20.2380 -20.2380 -19.8148 -19.8148 -19.7605 -19.7605 -19.7025 -19.7025 -19.3929 -19.3929 -19.2919 -19.2919 -7.9090 -7.9090 -7.6591 -7.6591 -7.6300 -7.6300 -5.7533 -5.7533 -5.5067 -5.5067 -4.6383 -4.6383 -4.3266 -4.3266 -3.7963 -3.7963 -3.5649 -3.5649 -2.1905 -2.1905 -1.7346 -1.7346 -1.4351 -1.4351 -0.7292 -0.7292 -0.5608 -0.5608 -0.4092 -0.4092 -0.1485 -0.1485 -0.0396 -0.0396 0.3038 0.3038 0.3696 0.3696 0.3963 0.3963 0.5013 0.5013 0.8235 0.8235 1.0024 1.0024 1.4188 1.4188 3.9685 3.9685 4.2664 4.2664 10.7022 10.7022 12.2362 12.2362 12.9824 12.9824 13.0901 13.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1460 0.0329 ( 4787 PWs) bands (ev): -24.2005 -24.2005 -20.2826 -20.2826 -19.7820 -19.7820 -19.7432 -19.7432 -19.6693 -19.6693 -19.4047 -19.4047 -19.3108 -19.3108 -7.9060 -7.9060 -7.6584 -7.6584 -7.6307 -7.6307 -5.7118 -5.7118 -5.4961 -5.4961 -4.6509 -4.6509 -4.3576 -4.3576 -3.8605 -3.8605 -3.4957 -3.4957 -2.1803 -2.1803 -1.7477 -1.7477 -1.5320 -1.5320 -0.6383 -0.6383 -0.5271 -0.5271 -0.4393 -0.4393 -0.1668 -0.1668 0.1105 0.1105 0.1789 0.1789 0.3086 0.3086 0.4059 0.4059 0.5155 0.5155 0.8046 0.8046 0.9618 0.9618 1.3791 1.3791 4.1048 4.1048 4.3134 4.3134 9.9311 9.9311 11.9188 11.9188 13.0973 13.0973 13.3719 13.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1460 0.2375 ( 4781 PWs) bands (ev): -24.1989 -24.1989 -20.2757 -20.2757 -19.7868 -19.7868 -19.7608 -19.7608 -19.6843 -19.6843 -19.3759 -19.3759 -19.3097 -19.3097 -7.9133 -7.9133 -7.6647 -7.6647 -7.6344 -7.6344 -5.7291 -5.7291 -5.5181 -5.5181 -4.6296 -4.6296 -4.3490 -4.3490 -3.8371 -3.8371 -3.5238 -3.5238 -2.1637 -2.1637 -1.7077 -1.7077 -1.4752 -1.4752 -0.7256 -0.7256 -0.4972 -0.4972 -0.4678 -0.4678 -0.1807 -0.1807 0.0244 0.0244 0.1997 0.1997 0.3369 0.3369 0.4314 0.4314 0.5147 0.5147 0.8780 0.8780 0.9891 0.9891 1.4099 1.4099 4.0274 4.0274 4.2451 4.2451 10.2553 10.2553 11.8915 11.8915 12.9053 12.9053 13.3431 13.3431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1460 0.4421 ( 4766 PWs) bands (ev): -24.1967 -24.1967 -20.2477 -20.2477 -19.8080 -19.8080 -19.7814 -19.7814 -19.6907 -19.6907 -19.3756 -19.3756 -19.2950 -19.2950 -7.9155 -7.9155 -7.6658 -7.6658 -7.6326 -7.6326 -5.7525 -5.7525 -5.5260 -5.5260 -4.6236 -4.6236 -4.3278 -4.3278 -3.7946 -3.7946 -3.5841 -3.5841 -2.1378 -2.1378 -1.6494 -1.6494 -1.4731 -1.4731 -0.7057 -0.7057 -0.6457 -0.6457 -0.4613 -0.4613 -0.1451 -0.1451 -0.0271 -0.0271 0.2912 0.2912 0.3611 0.3611 0.4615 0.4615 0.4727 0.4727 0.8520 0.8520 1.0217 1.0217 1.4411 1.4411 4.0288 4.0288 4.1405 4.1405 10.7764 10.7764 12.2007 12.2007 12.4716 12.4716 13.3432 13.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1460-0.3763 ( 4771 PWs) bands (ev): -24.1969 -24.1969 -20.2380 -20.2380 -19.8148 -19.8148 -19.7605 -19.7605 -19.7025 -19.7025 -19.3929 -19.3929 -19.2919 -19.2919 -7.9090 -7.9090 -7.6591 -7.6591 -7.6300 -7.6300 -5.7533 -5.7533 -5.5067 -5.5067 -4.6383 -4.6383 -4.3266 -4.3266 -3.7963 -3.7963 -3.5649 -3.5649 -2.1905 -2.1905 -1.7346 -1.7346 -1.4351 -1.4351 -0.7292 -0.7292 -0.5608 -0.5608 -0.4092 -0.4092 -0.1485 -0.1485 -0.0396 -0.0396 0.3038 0.3038 0.3696 0.3696 0.3963 0.3963 0.5013 0.5013 0.8235 0.8235 1.0024 1.0024 1.4188 1.4188 3.9685 3.9685 4.2664 4.2664 10.7022 10.7022 12.2362 12.2362 12.9824 12.9824 13.0902 13.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.1460-0.1717 ( 4788 PWs) bands (ev): -24.1993 -24.1993 -20.2603 -20.2603 -19.7918 -19.7918 -19.7562 -19.7562 -19.6764 -19.6764 -19.4040 -19.4040 -19.3083 -19.3083 -7.9029 -7.9029 -7.6531 -7.6531 -7.6304 -7.6304 -5.7175 -5.7175 -5.4983 -5.4983 -4.6540 -4.6540 -4.3460 -4.3460 -3.8433 -3.8433 -3.5239 -3.5239 -2.1886 -2.1886 -1.7436 -1.7436 -1.5176 -1.5176 -0.6161 -0.6161 -0.5201 -0.5201 -0.4078 -0.4078 -0.1260 -0.1260 -0.1031 -0.1031 0.2188 0.2188 0.3697 0.3697 0.3851 0.3851 0.5245 0.5245 0.8378 0.8378 0.9569 0.9569 1.3734 1.3734 4.0867 4.0867 4.3092 4.3092 10.1316 10.1316 12.2888 12.2888 12.8097 12.8097 13.4277 13.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 1.9873 ev ! total energy = -436.03529288 Ry Harris-Foulkes estimate = -436.03529288 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -206.74964125 Ry hartree contribution = 139.62288594 Ry xc contribution = -100.28805777 Ry ewald contribution = -268.62047981 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KAuF6.save init_run : 3.69s CPU 3.82s WALL ( 1 calls) electrons : 134.49s CPU 136.57s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 3.27s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 116.11s CPU 117.94s WALL ( 11 calls) sum_band : 17.03s CPU 17.24s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.30s CPU 1.34s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.33s WALL ( 1449 calls) cegterg : 112.99s CPU 114.59s WALL ( 693 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.01s WALL ( 693 calls) addusdens : 1.24s CPU 1.25s WALL ( 11 calls) Called by *egterg: h_psi : 69.62s CPU 70.53s WALL ( 3117 calls) s_psi : 3.78s CPU 3.84s WALL ( 3117 calls) g_psi : 0.15s CPU 0.14s WALL ( 2361 calls) cdiaghg : 31.08s CPU 31.52s WALL ( 3054 calls) cegterg:over : 3.92s CPU 3.95s WALL ( 2361 calls) cegterg:upda : 3.08s CPU 3.19s WALL ( 2361 calls) cegterg:last : 1.05s CPU 1.04s WALL ( 693 calls) cdiaghg:chol : 1.76s CPU 1.85s WALL ( 3054 calls) cdiaghg:inve : 1.24s CPU 1.23s WALL ( 3054 calls) cdiaghg:para : 2.21s CPU 2.26s WALL ( 6108 calls) Called by h_psi: h_psi:vloc : 60.92s CPU 61.97s WALL ( 3117 calls) h_psi:vnl : 8.42s CPU 8.29s WALL ( 3117 calls) add_vuspsi : 4.17s CPU 4.02s WALL ( 3117 calls) General routines calbec : 5.68s CPU 5.69s WALL ( 3810 calls) fft : 0.14s CPU 0.13s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 67.36s CPU 68.40s WALL ( 656832 calls) interpolate : 0.05s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 21.79s CPU 22.29s WALL ( 657280 calls) PWSCF : 2m24.38s CPU 2m28.72s WALL This run was terminated on: 13:33:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=