Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:32:48 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 19 2641 2641 385 Max 71 71 20 2645 2645 387 Sum 2541 2541 703 95153 95153 13899 bravais-lattice index = 14 lattice parameter (alat) = 10.0043 a.u. unit-cell volume = 983.8080 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.004253 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.103840 celldm(5)= -0.103840 celldm(6)= -0.103840 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.103840 0.994594 0.000000 ) a(3) = ( -0.103840 -0.115246 0.987894 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.104405 0.117292 ) b(2) = ( 0.000000 1.005435 0.117292 ) b(3) = ( 0.000000 0.000000 1.012254 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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 0.2024508), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4049015), wk = 0.0160000 k( 4) = ( 0.0000000 0.2010871 0.0234585), wk = 0.0160000 k( 5) = ( 0.0000000 0.2010871 0.2259093), wk = 0.0160000 k( 6) = ( 0.0000000 0.2010871 0.4283600), wk = 0.0160000 k( 7) = ( 0.0000000 0.2010871 -0.3814431), wk = 0.0160000 k( 8) = ( 0.0000000 0.2010871 -0.1789923), wk = 0.0160000 k( 9) = ( 0.0000000 0.4021742 0.0469170), wk = 0.0160000 k( 10) = ( 0.0000000 0.4021742 0.2493677), wk = 0.0160000 k( 11) = ( 0.0000000 0.4021742 0.4518185), wk = 0.0160000 k( 12) = ( 0.0000000 0.4021742 -0.3579846), wk = 0.0160000 k( 13) = ( 0.0000000 0.4021742 -0.1555338), wk = 0.0160000 k( 14) = ( 0.2000000 0.0208809 0.0234585), wk = 0.0160000 k( 15) = ( 0.2000000 0.0208809 0.2259093), wk = 0.0160000 k( 16) = ( 0.2000000 0.0208809 0.4283600), wk = 0.0160000 k( 17) = ( 0.2000000 0.0208809 -0.3814431), wk = 0.0160000 k( 18) = ( 0.2000000 0.0208809 -0.1789923), wk = 0.0160000 k( 19) = ( 0.2000000 0.2219680 0.0469170), wk = 0.0160000 k( 20) = ( 0.2000000 0.2219680 0.2493677), wk = 0.0160000 k( 21) = ( 0.2000000 0.2219680 0.4518185), wk = 0.0160000 k( 22) = ( 0.2000000 0.2219680 -0.3579846), wk = 0.0160000 k( 23) = ( 0.2000000 0.2219680 -0.1555338), wk = 0.0160000 k( 24) = ( 0.2000000 0.4230551 0.0703755), wk = 0.0160000 k( 25) = ( 0.2000000 0.4230551 0.2728262), wk = 0.0160000 k( 26) = ( 0.2000000 0.4230551 0.4752770), wk = 0.0160000 k( 27) = ( 0.2000000 0.4230551 -0.3345261), wk = 0.0160000 k( 28) = ( 0.2000000 0.4230551 -0.1320753), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3812932 -0.0234585), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3812932 0.1789923), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3812932 0.3814431), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3812932 -0.4283600), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3812932 -0.2259093), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1802061 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1802061 0.2024508), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1802061 0.4049015), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1802061 -0.4049015), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1802061 -0.2024508), wk = 0.0160000 k( 39) = ( 0.4000000 0.0417619 0.0469170), wk = 0.0160000 k( 40) = ( 0.4000000 0.0417619 0.2493677), wk = 0.0160000 k( 41) = ( 0.4000000 0.0417619 0.4518185), wk = 0.0160000 k( 42) = ( 0.4000000 0.0417619 -0.3579846), wk = 0.0160000 k( 43) = ( 0.4000000 0.0417619 -0.1555338), wk = 0.0160000 k( 44) = ( 0.4000000 0.2428490 0.0703755), wk = 0.0160000 k( 45) = ( 0.4000000 0.2428490 0.2728262), wk = 0.0160000 k( 46) = ( 0.4000000 0.2428490 0.4752770), wk = 0.0160000 k( 47) = ( 0.4000000 0.2428490 -0.3345261), wk = 0.0160000 k( 48) = ( 0.4000000 0.2428490 -0.1320753), wk = 0.0160000 k( 49) = ( 0.4000000 0.4439360 0.0938339), wk = 0.0160000 k( 50) = ( 0.4000000 0.4439360 0.2962847), wk = 0.0160000 k( 51) = ( 0.4000000 0.4439360 0.4987355), wk = 0.0160000 k( 52) = ( 0.4000000 0.4439360 -0.3110676), wk = 0.0160000 k( 53) = ( 0.4000000 0.4439360 -0.1086168), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3604123 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3604123 0.2024508), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3604123 0.4049015), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3604123 -0.4049015), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3604123 -0.2024508), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1593252 0.0234585), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1593252 0.2259093), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1593252 0.4283600), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1593252 -0.3814431), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1593252 -0.1789923), 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: 95153 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 678, 76) NL pseudopotentials 0.93 Mb ( 339, 180) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2642) G-vector shells 0.02 Mb ( 2102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.15 Mb ( 678, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.42 Mb ( 180, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.96049, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 120.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 27.7 secs total energy = -449.89522228 Ry Harris-Foulkes estimate = -451.05123254 Ry estimated scf accuracy < 1.48669619 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 3.6 total cpu time spent up to now is 51.8 secs total energy = -449.60650049 Ry Harris-Foulkes estimate = -451.54648437 Ry estimated scf accuracy < 4.98361668 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 3.8 total cpu time spent up to now is 73.9 secs total energy = -450.65940965 Ry Harris-Foulkes estimate = -450.70379845 Ry estimated scf accuracy < 0.12623572 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 4.4 total cpu time spent up to now is 92.7 secs total energy = -450.66222739 Ry Harris-Foulkes estimate = -450.67129191 Ry estimated scf accuracy < 0.02140880 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 4.4 total cpu time spent up to now is 114.1 secs total energy = -450.66705849 Ry Harris-Foulkes estimate = -450.66716857 Ry estimated scf accuracy < 0.00037229 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-07, avg # of iterations = 5.1 total cpu time spent up to now is 137.9 secs total energy = -450.66714104 Ry Harris-Foulkes estimate = -450.66716303 Ry estimated scf accuracy < 0.00003628 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 2.8 total cpu time spent up to now is 158.3 secs total energy = -450.66715354 Ry Harris-Foulkes estimate = -450.66715604 Ry estimated scf accuracy < 0.00000500 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 176.7 secs total energy = -450.66715487 Ry Harris-Foulkes estimate = -450.66715490 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 202.6 secs total energy = -450.66715492 Ry Harris-Foulkes estimate = -450.66715493 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 220.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11919 PWs) bands (ev): -52.7027 -52.7027 -30.5654 -30.5654 -28.6252 -28.6252 -28.5971 -28.5971 -19.6283 -19.6283 -19.5638 -19.5638 -19.5638 -19.5638 -18.6844 -18.6844 -18.4954 -18.4954 -18.4710 -18.4710 -14.5557 -14.5557 -3.4349 -3.4349 -2.8249 -2.8249 -2.8244 -2.8244 -2.2803 -2.2803 -2.2604 -2.2604 -2.1884 -2.1884 -2.1858 -2.1858 -2.1272 -2.1272 -1.7056 -1.7056 -0.7016 -0.7016 -0.5850 -0.5850 -0.5169 -0.5169 -0.2505 -0.2505 -0.1794 -0.1794 -0.1043 -0.1043 -0.0456 -0.0456 0.1269 0.1269 0.1401 0.1401 0.1616 0.1616 0.2198 0.2198 0.4049 0.4049 6.4511 6.4511 6.4913 6.4913 6.6058 6.6058 8.9166 8.9166 10.2717 10.2717 10.2738 10.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2025 ( 11878 PWs) bands (ev): -52.7027 -52.7027 -30.5655 -30.5655 -28.6254 -28.6254 -28.5972 -28.5972 -19.6127 -19.6127 -19.5683 -19.5683 -19.5608 -19.5608 -18.6895 -18.6895 -18.5004 -18.5004 -18.4754 -18.4754 -14.5558 -14.5558 -3.5100 -3.5100 -2.8833 -2.8833 -2.7962 -2.7962 -2.4950 -2.4950 -2.3287 -2.3287 -2.1861 -2.1861 -1.9946 -1.9946 -1.7594 -1.7594 -1.5601 -1.5601 -0.7392 -0.7392 -0.6203 -0.6203 -0.5538 -0.5538 -0.2780 -0.2780 -0.2327 -0.2327 -0.1901 -0.1901 -0.1325 -0.1325 0.0270 0.0270 0.0877 0.0877 0.2142 0.2142 0.2785 0.2785 0.4139 0.4139 6.4625 6.4625 6.4955 6.4955 6.6106 6.6106 9.2955 9.2955 10.4040 10.4040 10.4411 10.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4049 ( 11881 PWs) bands (ev): -52.7027 -52.7027 -30.5657 -30.5657 -28.6258 -28.6258 -28.5975 -28.5975 -19.5983 -19.5983 -19.5714 -19.5714 -19.5469 -19.5469 -18.7026 -18.7026 -18.5147 -18.5147 -18.4736 -18.4736 -14.5560 -14.5560 -3.6090 -3.6090 -2.9990 -2.9990 -2.8074 -2.8074 -2.5878 -2.5878 -2.3061 -2.3061 -2.0272 -2.0272 -1.8212 -1.8212 -1.4546 -1.4546 -1.1929 -1.1929 -0.8644 -0.8644 -0.7688 -0.7688 -0.6316 -0.6316 -0.4471 -0.4471 -0.4068 -0.4068 -0.2800 -0.2800 -0.1464 -0.1464 -0.0781 -0.0781 0.0442 0.0442 0.2783 0.2783 0.3412 0.3412 0.4082 0.4082 6.4761 6.4761 6.5031 6.5031 6.6190 6.6190 10.1570 10.1570 10.6822 10.6822 10.8101 10.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.0235 ( 11878 PWs) bands (ev): -52.7027 -52.7027 -30.5655 -30.5655 -28.6254 -28.6254 -28.5972 -28.5972 -19.6127 -19.6127 -19.5683 -19.5683 -19.5608 -19.5608 -18.6895 -18.6895 -18.5004 -18.5004 -18.4754 -18.4754 -14.5558 -14.5558 -3.5100 -3.5100 -2.8833 -2.8833 -2.7962 -2.7962 -2.4950 -2.4950 -2.3287 -2.3287 -2.1861 -2.1861 -1.9946 -1.9946 -1.7594 -1.7594 -1.5601 -1.5601 -0.7392 -0.7392 -0.6203 -0.6203 -0.5538 -0.5538 -0.2780 -0.2780 -0.2327 -0.2327 -0.1901 -0.1901 -0.1325 -0.1325 0.0270 0.0270 0.0877 0.0877 0.2142 0.2142 0.2785 0.2785 0.4139 0.4139 6.4625 6.4625 6.4955 6.4955 6.6106 6.6106 9.2955 9.2955 10.4040 10.4040 10.4411 10.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.2259 ( 11876 PWs) bands (ev): -52.7027 -52.7027 -30.5656 -30.5656 -28.6256 -28.6256 -28.5974 -28.5974 -19.5971 -19.5971 -19.5675 -19.5675 -19.5617 -19.5617 -18.6943 -18.6943 -18.5044 -18.5044 -18.4821 -18.4821 -14.5571 -14.5571 -3.5289 -3.5289 -2.8578 -2.8578 -2.7927 -2.7927 -2.5708 -2.5708 -2.3834 -2.3834 -2.1373 -2.1373 -1.9563 -1.9563 -1.6269 -1.6269 -1.4173 -1.4173 -0.8122 -0.8122 -0.6535 -0.6535 -0.5833 -0.5833 -0.3373 -0.3373 -0.2623 -0.2623 -0.2279 -0.2279 -0.1912 -0.1912 -0.0143 -0.0143 0.0694 0.0694 0.2620 0.2620 0.3213 0.3213 0.4058 0.4058 6.4726 6.4726 6.4949 6.4949 6.6123 6.6123 9.7191 9.7191 10.4719 10.4719 10.7335 10.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011 0.4284 ( 11904 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5837 -19.5837 -19.5787 -19.5787 -19.5440 -19.5440 -18.7035 -18.7035 -18.5168 -18.5168 -18.4794 -18.4794 -14.5591 -14.5591 -3.5737 -3.5737 -2.9329 -2.9329 -2.7938 -2.7938 -2.5693 -2.5693 -2.3546 -2.3546 -2.0519 -2.0519 -1.8671 -1.8671 -1.5891 -1.5891 -1.3859 -1.3859 -0.7885 -0.7885 -0.7116 -0.7116 -0.5799 -0.5799 -0.3881 -0.3881 -0.3091 -0.3091 -0.2456 -0.2456 -0.1714 -0.1714 -0.0611 -0.0611 0.0004 0.0004 0.2767 0.2767 0.3528 0.3528 0.4000 0.4000 6.4664 6.4664 6.4915 6.4915 6.6095 6.6095 10.3280 10.3280 10.6023 10.6023 11.0989 11.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.3814 ( 11885 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5855 -19.5855 -19.5794 -19.5794 -19.5458 -19.5458 -18.7019 -18.7019 -18.5148 -18.5148 -18.4777 -18.4777 -14.5590 -14.5590 -3.5831 -3.5831 -2.9776 -2.9776 -2.7893 -2.7893 -2.5091 -2.5091 -2.2662 -2.2662 -2.1218 -2.1218 -1.8992 -1.8992 -1.7793 -1.7793 -1.2775 -1.2775 -0.8027 -0.8027 -0.6260 -0.6260 -0.5386 -0.5386 -0.3672 -0.3672 -0.3200 -0.3200 -0.2667 -0.2667 -0.1531 -0.1531 -0.0708 -0.0708 0.0312 0.0312 0.2621 0.2621 0.3456 0.3456 0.3896 0.3896 6.4586 6.4586 6.4867 6.4867 6.6046 6.6046 10.1115 10.1115 10.4626 10.4626 10.9153 10.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.1790 ( 11871 PWs) bands (ev): -52.7027 -52.7027 -30.5656 -30.5656 -28.6256 -28.6256 -28.5974 -28.5974 -19.5978 -19.5978 -19.5729 -19.5729 -19.5625 -19.5625 -18.6915 -18.6915 -18.5012 -18.5012 -18.4796 -18.4796 -14.5570 -14.5570 -3.5462 -3.5462 -2.9451 -2.9451 -2.7723 -2.7723 -2.4238 -2.4238 -2.3192 -2.3192 -2.1863 -2.1863 -1.9826 -1.9826 -1.9204 -1.9204 -1.3480 -1.3480 -0.7216 -0.7216 -0.6161 -0.6161 -0.5331 -0.5331 -0.3181 -0.3181 -0.2364 -0.2364 -0.1976 -0.1976 -0.1569 -0.1569 -0.0356 -0.0356 0.0854 0.0854 0.2208 0.2208 0.2801 0.2801 0.4165 0.4165 6.4576 6.4576 6.4890 6.4890 6.6050 6.6050 9.5019 9.5019 10.3188 10.3188 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4022 0.0469 ( 11881 PWs) bands (ev): -52.7027 -52.7027 -30.5657 -30.5657 -28.6258 -28.6258 -28.5975 -28.5975 -19.5983 -19.5983 -19.5714 -19.5714 -19.5469 -19.5469 -18.7026 -18.7026 -18.5147 -18.5147 -18.4736 -18.4736 -14.5560 -14.5560 -3.6090 -3.6090 -2.9990 -2.9990 -2.8074 -2.8074 -2.5878 -2.5878 -2.3061 -2.3061 -2.0272 -2.0272 -1.8212 -1.8212 -1.4546 -1.4546 -1.1929 -1.1929 -0.8644 -0.8644 -0.7688 -0.7688 -0.6316 -0.6316 -0.4471 -0.4471 -0.4068 -0.4068 -0.2800 -0.2800 -0.1464 -0.1464 -0.0781 -0.0781 0.0442 0.0442 0.2783 0.2783 0.3412 0.3412 0.4082 0.4082 6.4761 6.4761 6.5031 6.5031 6.6190 6.6190 10.1570 10.1570 10.6822 10.6822 10.8101 10.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4022 0.2494 ( 11904 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5923 -19.5923 -19.5629 -19.5629 -19.5512 -19.5512 -18.7037 -18.7037 -18.5160 -18.5160 -18.4800 -18.4800 -14.5591 -14.5591 -3.5732 -3.5732 -2.9309 -2.9309 -2.7951 -2.7951 -2.6008 -2.6008 -2.3163 -2.3163 -2.0387 -2.0387 -1.8723 -1.8723 -1.6027 -1.6027 -1.3883 -1.3883 -0.7925 -0.7925 -0.6970 -0.6970 -0.6017 -0.6017 -0.3982 -0.3982 -0.3067 -0.3067 -0.2673 -0.2673 -0.1367 -0.1367 -0.0546 -0.0546 0.0035 0.0035 0.3010 0.3010 0.3375 0.3375 0.3873 0.3873 6.4639 6.4639 6.4939 6.4939 6.6102 6.6102 10.2648 10.2648 10.7706 10.7706 10.9731 10.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4022 0.4518 ( 11905 PWs) bands (ev): -52.7027 -52.7027 -30.5660 -30.5660 -28.6264 -28.6264 -28.5979 -28.5979 -19.5921 -19.5921 -19.5667 -19.5667 -19.5339 -19.5339 -18.7071 -18.7071 -18.5231 -18.5231 -18.4798 -18.4798 -14.5640 -14.5640 -3.5169 -3.5169 -2.8849 -2.8849 -2.7674 -2.7674 -2.5009 -2.5009 -2.3286 -2.3286 -2.1103 -2.1103 -1.9732 -1.9732 -1.8649 -1.8649 -1.5749 -1.5749 -0.8433 -0.8433 -0.6121 -0.6121 -0.4376 -0.4376 -0.3494 -0.3494 -0.2465 -0.2465 -0.1687 -0.1687 -0.1139 -0.1139 -0.0065 -0.0065 0.0596 0.0596 0.2458 0.2458 0.3368 0.3368 0.3611 0.3611 6.4218 6.4218 6.4781 6.4781 6.5975 6.5975 10.1468 10.1468 10.4801 10.4801 11.1689 11.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4022-0.3580 ( 11893 PWs) bands (ev): -52.7027 -52.7027 -30.5660 -30.5660 -28.6263 -28.6263 -28.5979 -28.5979 -19.5924 -19.5924 -19.5674 -19.5674 -19.5356 -19.5356 -18.7059 -18.7059 -18.5217 -18.5217 -18.4789 -18.4789 -14.5639 -14.5639 -3.5222 -3.5222 -2.9091 -2.9091 -2.7834 -2.7834 -2.3968 -2.3968 -2.2811 -2.2811 -2.1674 -2.1674 -2.0938 -2.0938 -1.8871 -1.8871 -1.5152 -1.5152 -0.8528 -0.8528 -0.5998 -0.5998 -0.4289 -0.4289 -0.3203 -0.3203 -0.2286 -0.2286 -0.1689 -0.1689 -0.0840 -0.0840 -0.0183 -0.0183 0.0451 0.0451 0.2429 0.2429 0.3300 0.3300 0.3579 0.3579 6.4158 6.4158 6.4755 6.4755 6.5953 6.5953 10.1121 10.1121 10.3338 10.3338 11.0748 11.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4022-0.1555 ( 11885 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5914 -19.5914 -19.5638 -19.5638 -19.5557 -19.5557 -18.7016 -18.7016 -18.5137 -18.5137 -18.4789 -18.4789 -14.5590 -14.5590 -3.5823 -3.5823 -2.9722 -2.9722 -2.7876 -2.7876 -2.5230 -2.5230 -2.3129 -2.3129 -2.0381 -2.0381 -1.9406 -1.9406 -1.7619 -1.7619 -1.2687 -1.2687 -0.7839 -0.7839 -0.6976 -0.6976 -0.5282 -0.5282 -0.4049 -0.4049 -0.2844 -0.2844 -0.2173 -0.2173 -0.1574 -0.1574 -0.0687 -0.0687 0.0067 0.0067 0.2918 0.2918 0.3172 0.3172 0.3939 0.3939 6.4528 6.4528 6.4914 6.4914 6.6065 6.6065 10.1890 10.1890 10.3719 10.3719 10.9961 10.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0209 0.0235 ( 11878 PWs) bands (ev): -52.7027 -52.7027 -30.5655 -30.5655 -28.6254 -28.6254 -28.5972 -28.5972 -19.6127 -19.6127 -19.5683 -19.5683 -19.5608 -19.5608 -18.6895 -18.6895 -18.5004 -18.5004 -18.4754 -18.4754 -14.5558 -14.5558 -3.5100 -3.5100 -2.8833 -2.8833 -2.7962 -2.7962 -2.4950 -2.4950 -2.3287 -2.3287 -2.1861 -2.1861 -1.9946 -1.9946 -1.7594 -1.7594 -1.5601 -1.5601 -0.7392 -0.7392 -0.6203 -0.6203 -0.5538 -0.5538 -0.2780 -0.2780 -0.2327 -0.2327 -0.1901 -0.1901 -0.1325 -0.1325 0.0270 0.0270 0.0877 0.0877 0.2142 0.2142 0.2785 0.2785 0.4139 0.4139 6.4625 6.4625 6.4955 6.4955 6.6106 6.6106 9.2955 9.2955 10.4040 10.4040 10.4411 10.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0209 0.2259 ( 11876 PWs) bands (ev): -52.7027 -52.7027 -30.5656 -30.5656 -28.6256 -28.6256 -28.5974 -28.5974 -19.5971 -19.5971 -19.5675 -19.5675 -19.5617 -19.5617 -18.6943 -18.6943 -18.5044 -18.5044 -18.4821 -18.4821 -14.5571 -14.5571 -3.5289 -3.5289 -2.8578 -2.8578 -2.7927 -2.7927 -2.5708 -2.5708 -2.3834 -2.3834 -2.1373 -2.1373 -1.9563 -1.9563 -1.6269 -1.6269 -1.4173 -1.4173 -0.8122 -0.8122 -0.6535 -0.6535 -0.5833 -0.5833 -0.3373 -0.3373 -0.2623 -0.2623 -0.2279 -0.2279 -0.1912 -0.1912 -0.0143 -0.0143 0.0694 0.0694 0.2620 0.2620 0.3213 0.3213 0.4058 0.4058 6.4726 6.4726 6.4949 6.4949 6.6123 6.6123 9.7191 9.7191 10.4719 10.4719 10.7335 10.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0209 0.4284 ( 11904 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5923 -19.5923 -19.5629 -19.5629 -19.5512 -19.5512 -18.7037 -18.7037 -18.5160 -18.5160 -18.4800 -18.4800 -14.5591 -14.5591 -3.5732 -3.5732 -2.9309 -2.9309 -2.7951 -2.7951 -2.6008 -2.6008 -2.3163 -2.3163 -2.0387 -2.0387 -1.8723 -1.8723 -1.6027 -1.6027 -1.3883 -1.3883 -0.7925 -0.7925 -0.6970 -0.6970 -0.6017 -0.6017 -0.3982 -0.3982 -0.3067 -0.3067 -0.2673 -0.2673 -0.1367 -0.1367 -0.0545 -0.0545 0.0035 0.0035 0.3010 0.3010 0.3375 0.3375 0.3873 0.3873 6.4639 6.4639 6.4939 6.4939 6.6102 6.6102 10.2648 10.2648 10.7706 10.7706 10.9731 10.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0209-0.3814 ( 11885 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5914 -19.5914 -19.5638 -19.5638 -19.5557 -19.5557 -18.7016 -18.7016 -18.5137 -18.5137 -18.4789 -18.4789 -14.5590 -14.5590 -3.5823 -3.5823 -2.9722 -2.9722 -2.7876 -2.7876 -2.5230 -2.5230 -2.3129 -2.3129 -2.0381 -2.0381 -1.9406 -1.9406 -1.7619 -1.7619 -1.2687 -1.2687 -0.7839 -0.7839 -0.6976 -0.6976 -0.5282 -0.5282 -0.4049 -0.4049 -0.2844 -0.2844 -0.2173 -0.2173 -0.1574 -0.1574 -0.0687 -0.0687 0.0067 0.0067 0.2918 0.2918 0.3172 0.3172 0.3939 0.3939 6.4528 6.4528 6.4914 6.4914 6.6065 6.6065 10.1890 10.1890 10.3719 10.3719 10.9961 10.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0209-0.1790 ( 11871 PWs) bands (ev): -52.7027 -52.7027 -30.5656 -30.5656 -28.6256 -28.6256 -28.5974 -28.5974 -19.5978 -19.5978 -19.5729 -19.5729 -19.5625 -19.5625 -18.6915 -18.6915 -18.5012 -18.5012 -18.4796 -18.4796 -14.5570 -14.5570 -3.5462 -3.5462 -2.9451 -2.9451 -2.7723 -2.7723 -2.4238 -2.4238 -2.3192 -2.3192 -2.1863 -2.1863 -1.9826 -1.9826 -1.9204 -1.9204 -1.3480 -1.3480 -0.7216 -0.7216 -0.6161 -0.6161 -0.5331 -0.5331 -0.3181 -0.3181 -0.2364 -0.2364 -0.1976 -0.1976 -0.1569 -0.1569 -0.0356 -0.0356 0.0854 0.0854 0.2208 0.2208 0.2801 0.2801 0.4165 0.4165 6.4576 6.4576 6.4890 6.4890 6.6050 6.6050 9.5019 9.5019 10.3188 10.3188 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2220 0.0469 ( 11876 PWs) bands (ev): -52.7027 -52.7027 -30.5656 -30.5656 -28.6256 -28.6256 -28.5974 -28.5974 -19.5971 -19.5971 -19.5675 -19.5675 -19.5617 -19.5617 -18.6943 -18.6943 -18.5044 -18.5044 -18.4821 -18.4821 -14.5571 -14.5571 -3.5289 -3.5289 -2.8578 -2.8578 -2.7927 -2.7927 -2.5708 -2.5708 -2.3834 -2.3834 -2.1373 -2.1373 -1.9563 -1.9563 -1.6269 -1.6269 -1.4173 -1.4173 -0.8122 -0.8122 -0.6535 -0.6535 -0.5833 -0.5833 -0.3373 -0.3373 -0.2623 -0.2623 -0.2279 -0.2279 -0.1912 -0.1912 -0.0143 -0.0143 0.0694 0.0694 0.2620 0.2620 0.3213 0.3213 0.4058 0.4058 6.4726 6.4726 6.4949 6.4949 6.6123 6.6123 9.7191 9.7191 10.4719 10.4719 10.7335 10.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2220 0.2494 ( 11859 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6259 -28.6259 -28.5976 -28.5976 -19.5765 -19.5765 -19.5666 -19.5666 -19.5665 -19.5665 -18.6992 -18.6992 -18.5034 -18.5034 -18.4958 -18.4958 -14.5583 -14.5583 -3.5405 -3.5405 -2.8776 -2.8776 -2.7853 -2.7853 -2.5004 -2.5004 -2.4107 -2.4107 -2.0684 -2.0684 -1.7689 -1.7689 -1.7470 -1.7470 -1.5268 -1.5268 -0.7920 -0.7920 -0.6531 -0.6531 -0.5991 -0.5991 -0.2951 -0.2951 -0.2871 -0.2871 -0.2596 -0.2596 -0.1894 -0.1894 -0.1187 -0.1187 -0.0344 -0.0344 0.3275 0.3275 0.3773 0.3773 0.4031 0.4031 6.4846 6.4846 6.4895 6.4895 6.6135 6.6135 10.2300 10.2300 10.8108 10.8108 10.8117 10.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2220 0.4518 ( 11894 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5979 -28.5979 -19.5808 -19.5808 -19.5683 -19.5683 -19.5451 -19.5451 -18.7055 -18.7055 -18.5155 -18.5155 -18.4903 -18.4903 -14.5607 -14.5607 -3.5891 -3.5891 -2.9556 -2.9556 -2.7690 -2.7690 -2.4632 -2.4632 -2.3014 -2.3014 -2.0939 -2.0939 -1.8748 -1.8748 -1.6625 -1.6625 -1.4829 -1.4829 -0.7801 -0.7801 -0.6963 -0.6963 -0.5615 -0.5615 -0.3733 -0.3733 -0.2998 -0.2998 -0.2293 -0.2293 -0.1634 -0.1634 -0.1165 -0.1165 -0.0212 -0.0212 0.3122 0.3122 0.3611 0.3611 0.3994 0.3994 6.4601 6.4601 6.4904 6.4904 6.6059 6.6059 10.5526 10.5526 10.8578 10.8578 11.1111 11.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2220-0.3580 ( 11879 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5839 -19.5839 -19.5686 -19.5686 -19.5504 -19.5504 -18.7019 -18.7019 -18.5117 -18.5117 -18.4869 -18.4869 -14.5611 -14.5611 -3.6062 -3.6062 -2.9798 -2.9798 -2.7788 -2.7788 -2.4872 -2.4872 -2.2488 -2.2488 -2.1079 -2.1079 -1.9850 -1.9850 -1.6981 -1.6981 -1.3879 -1.3879 -0.7699 -0.7699 -0.6496 -0.6496 -0.5193 -0.5193 -0.3252 -0.3252 -0.2993 -0.2993 -0.2090 -0.2090 -0.1594 -0.1594 -0.0907 -0.0907 -0.0168 -0.0168 0.3015 0.3015 0.3216 0.3216 0.3754 0.3754 6.4478 6.4478 6.4832 6.4832 6.5980 6.5980 10.3591 10.3591 10.5606 10.5606 10.6388 10.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2220-0.1555 ( 11879 PWs) bands (ev): -52.7027 -52.7027 -30.5657 -30.5657 -28.6258 -28.6258 -28.5976 -28.5976 -19.5831 -19.5831 -19.5723 -19.5723 -19.5679 -19.5679 -18.6937 -18.6937 -18.4996 -18.4996 -18.4879 -18.4879 -14.5588 -14.5588 -3.5654 -3.5654 -2.9511 -2.9511 -2.7925 -2.7925 -2.5195 -2.5195 -2.2536 -2.2536 -2.2029 -2.2029 -1.9862 -1.9862 -1.7112 -1.7112 -1.4006 -1.4006 -0.6903 -0.6903 -0.5986 -0.5986 -0.5484 -0.5484 -0.3368 -0.3368 -0.2389 -0.2389 -0.2074 -0.2074 -0.1692 -0.1692 -0.0923 -0.0923 0.0434 0.0434 0.2457 0.2457 0.2870 0.2870 0.4083 0.4083 6.4618 6.4618 6.4823 6.4823 6.6005 6.6005 9.7952 9.7952 10.3695 10.3695 10.8018 10.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 0.0704 ( 11904 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5837 -19.5837 -19.5787 -19.5787 -19.5440 -19.5440 -18.7035 -18.7035 -18.5168 -18.5168 -18.4794 -18.4794 -14.5591 -14.5591 -3.5737 -3.5737 -2.9329 -2.9329 -2.7938 -2.7938 -2.5693 -2.5693 -2.3546 -2.3546 -2.0519 -2.0519 -1.8671 -1.8671 -1.5891 -1.5891 -1.3859 -1.3859 -0.7885 -0.7885 -0.7116 -0.7116 -0.5799 -0.5799 -0.3881 -0.3881 -0.3091 -0.3091 -0.2456 -0.2456 -0.1714 -0.1714 -0.0611 -0.0611 0.0004 0.0004 0.2767 0.2767 0.3528 0.3528 0.4000 0.4000 6.4664 6.4664 6.4915 6.4915 6.6095 6.6095 10.3280 10.3280 10.6023 10.6023 11.0989 11.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 0.2728 ( 11894 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5979 -28.5979 -19.5808 -19.5808 -19.5683 -19.5683 -19.5451 -19.5451 -18.7055 -18.7055 -18.5155 -18.5155 -18.4903 -18.4903 -14.5607 -14.5607 -3.5891 -3.5891 -2.9556 -2.9556 -2.7690 -2.7690 -2.4632 -2.4632 -2.3014 -2.3014 -2.0939 -2.0939 -1.8748 -1.8748 -1.6625 -1.6625 -1.4829 -1.4829 -0.7801 -0.7801 -0.6963 -0.6963 -0.5615 -0.5615 -0.3733 -0.3733 -0.2998 -0.2998 -0.2293 -0.2293 -0.1634 -0.1634 -0.1165 -0.1165 -0.0212 -0.0212 0.3122 0.3122 0.3611 0.3611 0.3994 0.3994 6.4601 6.4601 6.4904 6.4904 6.6059 6.6059 10.5526 10.5526 10.8578 10.8578 11.1111 11.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231 0.4753 ( 11902 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6266 -28.6266 -28.5981 -28.5981 -19.5863 -19.5863 -19.5700 -19.5700 -19.5275 -19.5275 -18.7076 -18.7076 -18.5187 -18.5187 -18.4915 -18.4915 -14.5644 -14.5644 -3.6170 -3.6170 -3.0402 -3.0402 -2.7967 -2.7967 -2.3531 -2.3531 -2.2014 -2.2014 -2.1305 -2.1305 -1.8685 -1.8685 -1.7106 -1.7106 -1.5776 -1.5776 -0.8291 -0.8291 -0.6335 -0.6335 -0.5120 -0.5120 -0.3238 -0.3238 -0.2591 -0.2591 -0.2293 -0.2293 -0.1610 -0.1610 -0.0766 -0.0766 -0.0369 -0.0369 0.2918 0.2918 0.3401 0.3401 0.3831 0.3831 6.4342 6.4342 6.4798 6.4798 6.5948 6.5948 10.4272 10.4272 10.6800 10.6800 11.1195 11.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231-0.3345 ( 11874 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5887 -19.5887 -19.5714 -19.5714 -19.5307 -19.5307 -18.7045 -18.7045 -18.5150 -18.5150 -18.4892 -18.4892 -14.5651 -14.5651 -3.6275 -3.6275 -3.0298 -3.0298 -2.8495 -2.8495 -2.4976 -2.4976 -2.1778 -2.1778 -2.0126 -2.0126 -1.8876 -1.8876 -1.7079 -1.7079 -1.5171 -1.5171 -0.8209 -0.8209 -0.6262 -0.6262 -0.5044 -0.5044 -0.3221 -0.3221 -0.2504 -0.2504 -0.2144 -0.2144 -0.1354 -0.1354 -0.0682 -0.0682 0.0056 0.0056 0.2672 0.2672 0.3166 0.3166 0.3479 0.3479 6.4327 6.4327 6.4706 6.4706 6.5885 6.5885 10.2883 10.2883 10.5611 10.5611 11.0400 11.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4231-0.1321 ( 11900 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5835 -19.5835 -19.5740 -19.5740 -19.5478 -19.5478 -18.7008 -18.7008 -18.5105 -18.5105 -18.4857 -18.4857 -14.5618 -14.5618 -3.6016 -3.6016 -2.9667 -2.9667 -2.8210 -2.8210 -2.5786 -2.5786 -2.3175 -2.3175 -2.0501 -2.0501 -1.9633 -1.9633 -1.5438 -1.5438 -1.3175 -1.3175 -0.7498 -0.7498 -0.6884 -0.6884 -0.6020 -0.6020 -0.3716 -0.3716 -0.2641 -0.2641 -0.1980 -0.1980 -0.1426 -0.1426 -0.0934 -0.0934 -0.0206 -0.0206 0.2887 0.2887 0.3126 0.3126 0.3744 0.3744 6.4565 6.4565 6.4774 6.4774 6.5953 6.5953 10.3087 10.3087 10.5198 10.5198 10.9096 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3813-0.0235 ( 11885 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5855 -19.5855 -19.5794 -19.5794 -19.5458 -19.5458 -18.7019 -18.7019 -18.5148 -18.5148 -18.4777 -18.4777 -14.5590 -14.5590 -3.5831 -3.5831 -2.9776 -2.9776 -2.7893 -2.7893 -2.5091 -2.5091 -2.2662 -2.2662 -2.1218 -2.1218 -1.8992 -1.8992 -1.7793 -1.7793 -1.2775 -1.2775 -0.8027 -0.8027 -0.6260 -0.6260 -0.5386 -0.5386 -0.3672 -0.3672 -0.3200 -0.3200 -0.2667 -0.2667 -0.1531 -0.1531 -0.0708 -0.0708 0.0312 0.0312 0.2621 0.2621 0.3456 0.3456 0.3896 0.3896 6.4586 6.4586 6.4867 6.4867 6.6046 6.6046 10.1115 10.1115 10.4626 10.4626 10.9153 10.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3813 0.1790 ( 11879 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5838 -19.5838 -19.5686 -19.5686 -19.5504 -19.5504 -18.7019 -18.7019 -18.5117 -18.5117 -18.4869 -18.4869 -14.5611 -14.5611 -3.6062 -3.6062 -2.9798 -2.9798 -2.7788 -2.7788 -2.4872 -2.4872 -2.2488 -2.2488 -2.1079 -2.1079 -1.9850 -1.9850 -1.6981 -1.6981 -1.3879 -1.3879 -0.7699 -0.7699 -0.6496 -0.6496 -0.5193 -0.5193 -0.3252 -0.3252 -0.2993 -0.2993 -0.2090 -0.2090 -0.1594 -0.1594 -0.0907 -0.0907 -0.0168 -0.0168 0.3015 0.3015 0.3216 0.3216 0.3754 0.3754 6.4478 6.4478 6.4832 6.4832 6.5980 6.5980 10.3591 10.3591 10.5606 10.5606 10.6388 10.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3813 0.3814 ( 11874 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5887 -19.5887 -19.5730 -19.5730 -19.5290 -19.5290 -18.7048 -18.7048 -18.5160 -18.5160 -18.4881 -18.4881 -14.5651 -14.5651 -3.6259 -3.6259 -3.0216 -3.0216 -2.8651 -2.8651 -2.4919 -2.4919 -2.1879 -2.1879 -2.0239 -2.0239 -1.8805 -1.8805 -1.7046 -1.7046 -1.4861 -1.4861 -0.8275 -0.8275 -0.6387 -0.6387 -0.5340 -0.5340 -0.3043 -0.3043 -0.2489 -0.2489 -0.1877 -0.1877 -0.1155 -0.1155 -0.0943 -0.0943 -0.0218 -0.0218 0.2747 0.2747 0.3210 0.3210 0.3524 0.3524 6.4234 6.4234 6.4779 6.4779 6.5893 6.5893 10.3614 10.3614 10.5240 10.5240 10.8678 10.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3813-0.4284 ( 11895 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5895 -19.5895 -19.5735 -19.5735 -19.5293 -19.5293 -18.7040 -18.7040 -18.5149 -18.5149 -18.4878 -18.4878 -14.5655 -14.5655 -3.6238 -3.6238 -3.0016 -3.0016 -2.9142 -2.9142 -2.5383 -2.5383 -2.2185 -2.2185 -1.9585 -1.9585 -1.8856 -1.8856 -1.6407 -1.6407 -1.4517 -1.4517 -0.8060 -0.8060 -0.6530 -0.6530 -0.5845 -0.5845 -0.3322 -0.3322 -0.2574 -0.2574 -0.1713 -0.1713 -0.1205 -0.1205 -0.0723 -0.0723 0.0006 0.0006 0.2619 0.2619 0.3185 0.3185 0.3407 0.3407 6.4332 6.4332 6.4716 6.4716 6.5864 6.5864 10.2893 10.2893 10.5809 10.5809 11.1185 11.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3813-0.2259 ( 11900 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5859 -19.5859 -19.5737 -19.5737 -19.5457 -19.5457 -18.7012 -18.7012 -18.5113 -18.5113 -18.4847 -18.4847 -14.5618 -14.5618 -3.6009 -3.6009 -2.9603 -2.9603 -2.8373 -2.8373 -2.5897 -2.5897 -2.2714 -2.2714 -2.0995 -2.0995 -1.9196 -1.9196 -1.5491 -1.5491 -1.3383 -1.3383 -0.7682 -0.7682 -0.7004 -0.7004 -0.5794 -0.5794 -0.3254 -0.3254 -0.2715 -0.2715 -0.2176 -0.2176 -0.1424 -0.1424 -0.1182 -0.1182 0.0071 0.0071 0.2683 0.2683 0.3273 0.3273 0.3719 0.3719 6.4577 6.4577 6.4760 6.4760 6.5949 6.5949 10.2194 10.2194 10.5805 10.5805 11.0688 11.0688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1802 0.0000 ( 11871 PWs) bands (ev): -52.7027 -52.7027 -30.5656 -30.5656 -28.6256 -28.6256 -28.5974 -28.5974 -19.5978 -19.5978 -19.5729 -19.5729 -19.5625 -19.5625 -18.6915 -18.6915 -18.5012 -18.5012 -18.4796 -18.4796 -14.5570 -14.5570 -3.5462 -3.5462 -2.9451 -2.9451 -2.7723 -2.7723 -2.4238 -2.4238 -2.3192 -2.3192 -2.1863 -2.1863 -1.9826 -1.9826 -1.9204 -1.9204 -1.3480 -1.3480 -0.7216 -0.7216 -0.6161 -0.6161 -0.5330 -0.5330 -0.3181 -0.3181 -0.2364 -0.2364 -0.1976 -0.1976 -0.1569 -0.1569 -0.0356 -0.0356 0.0854 0.0854 0.2208 0.2208 0.2801 0.2801 0.4165 0.4165 6.4576 6.4576 6.4890 6.4890 6.6050 6.6050 9.5019 9.5019 10.3188 10.3188 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1802 0.2025 ( 11879 PWs) bands (ev): -52.7027 -52.7027 -30.5657 -30.5657 -28.6258 -28.6258 -28.5976 -28.5976 -19.5831 -19.5831 -19.5723 -19.5723 -19.5679 -19.5679 -18.6937 -18.6937 -18.4996 -18.4996 -18.4878 -18.4878 -14.5588 -14.5588 -3.5654 -3.5654 -2.9511 -2.9511 -2.7925 -2.7925 -2.5195 -2.5195 -2.2536 -2.2536 -2.2029 -2.2029 -1.9862 -1.9862 -1.7112 -1.7112 -1.4006 -1.4006 -0.6903 -0.6903 -0.5986 -0.5986 -0.5484 -0.5484 -0.3368 -0.3368 -0.2389 -0.2389 -0.2074 -0.2074 -0.1692 -0.1692 -0.0923 -0.0923 0.0434 0.0434 0.2457 0.2457 0.2870 0.2870 0.4083 0.4083 6.4618 6.4618 6.4823 6.4823 6.6005 6.6005 9.7952 9.7952 10.3695 10.3695 10.8018 10.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1802 0.4049 ( 11900 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5859 -19.5859 -19.5737 -19.5737 -19.5457 -19.5457 -18.7012 -18.7012 -18.5113 -18.5113 -18.4847 -18.4847 -14.5618 -14.5618 -3.6009 -3.6009 -2.9603 -2.9603 -2.8373 -2.8373 -2.5897 -2.5897 -2.2714 -2.2714 -2.0995 -2.0995 -1.9196 -1.9196 -1.5491 -1.5491 -1.3383 -1.3383 -0.7682 -0.7682 -0.7004 -0.7004 -0.5794 -0.5794 -0.3254 -0.3254 -0.2714 -0.2714 -0.2176 -0.2176 -0.1424 -0.1424 -0.1182 -0.1182 0.0071 0.0071 0.2683 0.2683 0.3273 0.3273 0.3719 0.3719 6.4577 6.4577 6.4760 6.4760 6.5949 6.5949 10.2194 10.2194 10.5805 10.5805 11.0687 11.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1802-0.4049 ( 11900 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5835 -19.5835 -19.5740 -19.5740 -19.5478 -19.5478 -18.7008 -18.7008 -18.5105 -18.5105 -18.4857 -18.4857 -14.5618 -14.5618 -3.6016 -3.6016 -2.9667 -2.9667 -2.8211 -2.8211 -2.5786 -2.5786 -2.3175 -2.3175 -2.0501 -2.0501 -1.9633 -1.9633 -1.5438 -1.5438 -1.3175 -1.3175 -0.7498 -0.7498 -0.6884 -0.6884 -0.6020 -0.6020 -0.3716 -0.3716 -0.2641 -0.2641 -0.1980 -0.1980 -0.1426 -0.1426 -0.0934 -0.0934 -0.0206 -0.0206 0.2887 0.2887 0.3126 0.3126 0.3744 0.3744 6.4565 6.4565 6.4774 6.4774 6.5953 6.5953 10.3087 10.3087 10.5198 10.5198 10.9096 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1802-0.2025 ( 11879 PWs) bands (ev): -52.7027 -52.7027 -30.5657 -30.5657 -28.6258 -28.6258 -28.5976 -28.5976 -19.5831 -19.5831 -19.5723 -19.5723 -19.5679 -19.5679 -18.6937 -18.6937 -18.4996 -18.4996 -18.4878 -18.4878 -14.5588 -14.5588 -3.5654 -3.5654 -2.9511 -2.9511 -2.7925 -2.7925 -2.5195 -2.5195 -2.2536 -2.2536 -2.2029 -2.2029 -1.9862 -1.9862 -1.7112 -1.7112 -1.4006 -1.4006 -0.6903 -0.6903 -0.5986 -0.5986 -0.5484 -0.5484 -0.3368 -0.3368 -0.2389 -0.2389 -0.2074 -0.2074 -0.1691 -0.1691 -0.0923 -0.0923 0.0434 0.0434 0.2457 0.2457 0.2870 0.2870 0.4083 0.4083 6.4618 6.4618 6.4823 6.4823 6.6005 6.6005 9.7952 9.7952 10.3695 10.3695 10.8018 10.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0418 0.0469 ( 11881 PWs) bands (ev): -52.7027 -52.7027 -30.5657 -30.5657 -28.6258 -28.6258 -28.5975 -28.5975 -19.5983 -19.5983 -19.5714 -19.5714 -19.5469 -19.5469 -18.7026 -18.7026 -18.5147 -18.5147 -18.4736 -18.4736 -14.5560 -14.5560 -3.6090 -3.6090 -2.9990 -2.9990 -2.8074 -2.8074 -2.5878 -2.5878 -2.3061 -2.3061 -2.0272 -2.0272 -1.8212 -1.8212 -1.4546 -1.4546 -1.1929 -1.1929 -0.8644 -0.8644 -0.7688 -0.7688 -0.6316 -0.6316 -0.4471 -0.4471 -0.4068 -0.4068 -0.2800 -0.2800 -0.1464 -0.1464 -0.0781 -0.0781 0.0442 0.0442 0.2783 0.2783 0.3412 0.3412 0.4082 0.4082 6.4761 6.4761 6.5031 6.5031 6.6190 6.6190 10.1570 10.1570 10.6822 10.6822 10.8101 10.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0418 0.2494 ( 11904 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5837 -19.5837 -19.5787 -19.5787 -19.5440 -19.5440 -18.7035 -18.7035 -18.5168 -18.5168 -18.4794 -18.4794 -14.5591 -14.5591 -3.5737 -3.5737 -2.9329 -2.9329 -2.7938 -2.7938 -2.5693 -2.5693 -2.3546 -2.3546 -2.0519 -2.0519 -1.8671 -1.8671 -1.5891 -1.5891 -1.3859 -1.3859 -0.7885 -0.7885 -0.7116 -0.7116 -0.5799 -0.5799 -0.3881 -0.3881 -0.3091 -0.3091 -0.2456 -0.2456 -0.1714 -0.1714 -0.0611 -0.0611 0.0004 0.0004 0.2767 0.2767 0.3528 0.3528 0.4000 0.4000 6.4664 6.4664 6.4915 6.4915 6.6095 6.6095 10.3280 10.3280 10.6023 10.6023 11.0989 11.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0418 0.4518 ( 11905 PWs) bands (ev): -52.7027 -52.7027 -30.5660 -30.5660 -28.6264 -28.6264 -28.5979 -28.5979 -19.5921 -19.5921 -19.5667 -19.5667 -19.5338 -19.5338 -18.7071 -18.7071 -18.5231 -18.5231 -18.4798 -18.4798 -14.5640 -14.5640 -3.5169 -3.5169 -2.8849 -2.8849 -2.7674 -2.7674 -2.5009 -2.5009 -2.3286 -2.3286 -2.1103 -2.1103 -1.9732 -1.9732 -1.8649 -1.8649 -1.5749 -1.5749 -0.8433 -0.8433 -0.6121 -0.6121 -0.4376 -0.4376 -0.3494 -0.3494 -0.2465 -0.2465 -0.1687 -0.1687 -0.1139 -0.1139 -0.0065 -0.0065 0.0596 0.0596 0.2458 0.2458 0.3368 0.3368 0.3611 0.3611 6.4218 6.4218 6.4781 6.4781 6.5975 6.5975 10.1468 10.1468 10.4801 10.4801 11.1689 11.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0418-0.3580 ( 11893 PWs) bands (ev): -52.7027 -52.7027 -30.5660 -30.5660 -28.6263 -28.6263 -28.5979 -28.5979 -19.5924 -19.5924 -19.5674 -19.5674 -19.5356 -19.5356 -18.7059 -18.7059 -18.5217 -18.5217 -18.4789 -18.4789 -14.5639 -14.5639 -3.5222 -3.5222 -2.9091 -2.9091 -2.7834 -2.7834 -2.3968 -2.3968 -2.2811 -2.2811 -2.1674 -2.1674 -2.0938 -2.0938 -1.8871 -1.8871 -1.5152 -1.5152 -0.8528 -0.8528 -0.5998 -0.5998 -0.4289 -0.4289 -0.3203 -0.3203 -0.2286 -0.2286 -0.1689 -0.1689 -0.0840 -0.0840 -0.0183 -0.0183 0.0451 0.0451 0.2429 0.2429 0.3300 0.3300 0.3579 0.3579 6.4158 6.4158 6.4755 6.4755 6.5953 6.5953 10.1121 10.1121 10.3338 10.3338 11.0748 11.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0418-0.1555 ( 11885 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5855 -19.5855 -19.5794 -19.5794 -19.5457 -19.5457 -18.7019 -18.7019 -18.5148 -18.5148 -18.4777 -18.4777 -14.5590 -14.5590 -3.5831 -3.5831 -2.9776 -2.9776 -2.7893 -2.7893 -2.5091 -2.5091 -2.2662 -2.2662 -2.1218 -2.1218 -1.8992 -1.8992 -1.7793 -1.7793 -1.2775 -1.2775 -0.8027 -0.8027 -0.6260 -0.6260 -0.5386 -0.5386 -0.3672 -0.3672 -0.3200 -0.3200 -0.2667 -0.2667 -0.1531 -0.1531 -0.0708 -0.0708 0.0312 0.0312 0.2621 0.2621 0.3456 0.3456 0.3896 0.3896 6.4586 6.4586 6.4867 6.4867 6.6046 6.6046 10.1115 10.1115 10.4626 10.4626 10.9153 10.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2428 0.0704 ( 11904 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5923 -19.5923 -19.5629 -19.5629 -19.5512 -19.5512 -18.7037 -18.7037 -18.5160 -18.5160 -18.4800 -18.4800 -14.5591 -14.5591 -3.5732 -3.5732 -2.9309 -2.9309 -2.7951 -2.7951 -2.6008 -2.6008 -2.3163 -2.3163 -2.0387 -2.0387 -1.8723 -1.8723 -1.6027 -1.6027 -1.3883 -1.3883 -0.7925 -0.7925 -0.6970 -0.6970 -0.6017 -0.6017 -0.3982 -0.3982 -0.3067 -0.3067 -0.2673 -0.2673 -0.1367 -0.1367 -0.0546 -0.0546 0.0035 0.0035 0.3010 0.3010 0.3375 0.3375 0.3873 0.3873 6.4639 6.4639 6.4939 6.4939 6.6102 6.6102 10.2648 10.2648 10.7706 10.7706 10.9731 10.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2428 0.2728 ( 11894 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5979 -28.5979 -19.5808 -19.5808 -19.5683 -19.5683 -19.5451 -19.5451 -18.7055 -18.7055 -18.5155 -18.5155 -18.4903 -18.4903 -14.5607 -14.5607 -3.5891 -3.5891 -2.9556 -2.9556 -2.7690 -2.7690 -2.4632 -2.4632 -2.3014 -2.3014 -2.0939 -2.0939 -1.8748 -1.8748 -1.6625 -1.6625 -1.4829 -1.4829 -0.7801 -0.7801 -0.6963 -0.6963 -0.5615 -0.5615 -0.3733 -0.3733 -0.2998 -0.2998 -0.2293 -0.2293 -0.1634 -0.1634 -0.1165 -0.1165 -0.0212 -0.0212 0.3122 0.3122 0.3611 0.3611 0.3994 0.3994 6.4601 6.4601 6.4904 6.4904 6.6059 6.6059 10.5526 10.5526 10.8578 10.8578 11.1111 11.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2428 0.4753 ( 11902 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6266 -28.6266 -28.5981 -28.5981 -19.5863 -19.5863 -19.5700 -19.5700 -19.5275 -19.5275 -18.7076 -18.7076 -18.5186 -18.5186 -18.4915 -18.4915 -14.5644 -14.5644 -3.6170 -3.6170 -3.0402 -3.0402 -2.7967 -2.7967 -2.3531 -2.3531 -2.2014 -2.2014 -2.1305 -2.1305 -1.8685 -1.8685 -1.7106 -1.7106 -1.5776 -1.5776 -0.8291 -0.8291 -0.6335 -0.6335 -0.5120 -0.5120 -0.3238 -0.3238 -0.2591 -0.2591 -0.2293 -0.2293 -0.1610 -0.1610 -0.0766 -0.0766 -0.0369 -0.0369 0.2918 0.2918 0.3401 0.3401 0.3831 0.3831 6.4342 6.4342 6.4798 6.4798 6.5948 6.5948 10.4272 10.4272 10.6800 10.6800 11.1195 11.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2428-0.3345 ( 11874 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5887 -19.5887 -19.5730 -19.5730 -19.5290 -19.5290 -18.7048 -18.7048 -18.5160 -18.5160 -18.4881 -18.4881 -14.5651 -14.5651 -3.6259 -3.6259 -3.0216 -3.0216 -2.8651 -2.8651 -2.4919 -2.4919 -2.1879 -2.1879 -2.0239 -2.0239 -1.8805 -1.8805 -1.7046 -1.7046 -1.4861 -1.4861 -0.8275 -0.8275 -0.6387 -0.6387 -0.5340 -0.5340 -0.3043 -0.3043 -0.2489 -0.2489 -0.1878 -0.1878 -0.1155 -0.1155 -0.0943 -0.0943 -0.0217 -0.0217 0.2747 0.2747 0.3210 0.3210 0.3524 0.3524 6.4234 6.4234 6.4779 6.4779 6.5893 6.5893 10.3614 10.3614 10.5240 10.5240 10.8678 10.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2428-0.1321 ( 11900 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5859 -19.5859 -19.5737 -19.5737 -19.5457 -19.5457 -18.7012 -18.7012 -18.5113 -18.5113 -18.4847 -18.4847 -14.5618 -14.5618 -3.6009 -3.6009 -2.9603 -2.9603 -2.8373 -2.8373 -2.5897 -2.5897 -2.2714 -2.2714 -2.0995 -2.0995 -1.9196 -1.9196 -1.5491 -1.5491 -1.3383 -1.3383 -0.7682 -0.7682 -0.7004 -0.7004 -0.5794 -0.5794 -0.3254 -0.3254 -0.2714 -0.2714 -0.2176 -0.2176 -0.1424 -0.1424 -0.1182 -0.1182 0.0071 0.0071 0.2683 0.2683 0.3273 0.3273 0.3719 0.3719 6.4577 6.4577 6.4760 6.4760 6.5949 6.5949 10.2194 10.2194 10.5805 10.5805 11.0688 11.0688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4439 0.0938 ( 11905 PWs) bands (ev): -52.7027 -52.7027 -30.5660 -30.5660 -28.6264 -28.6264 -28.5979 -28.5979 -19.5921 -19.5921 -19.5667 -19.5667 -19.5338 -19.5338 -18.7071 -18.7071 -18.5231 -18.5231 -18.4798 -18.4798 -14.5640 -14.5640 -3.5169 -3.5169 -2.8849 -2.8849 -2.7674 -2.7674 -2.5009 -2.5009 -2.3286 -2.3286 -2.1103 -2.1103 -1.9732 -1.9732 -1.8649 -1.8649 -1.5749 -1.5749 -0.8433 -0.8433 -0.6121 -0.6121 -0.4376 -0.4376 -0.3494 -0.3494 -0.2465 -0.2465 -0.1687 -0.1687 -0.1139 -0.1139 -0.0065 -0.0065 0.0596 0.0596 0.2458 0.2458 0.3368 0.3368 0.3611 0.3611 6.4218 6.4218 6.4781 6.4781 6.5975 6.5975 10.1468 10.1468 10.4801 10.4801 11.1689 11.1690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4439 0.2963 ( 11902 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6266 -28.6266 -28.5981 -28.5981 -19.5863 -19.5863 -19.5700 -19.5700 -19.5275 -19.5275 -18.7076 -18.7076 -18.5187 -18.5187 -18.4915 -18.4915 -14.5644 -14.5644 -3.6170 -3.6170 -3.0402 -3.0402 -2.7967 -2.7967 -2.3531 -2.3531 -2.2014 -2.2014 -2.1305 -2.1305 -1.8685 -1.8685 -1.7106 -1.7106 -1.5776 -1.5776 -0.8290 -0.8290 -0.6335 -0.6335 -0.5120 -0.5120 -0.3238 -0.3238 -0.2591 -0.2591 -0.2293 -0.2293 -0.1610 -0.1610 -0.0766 -0.0766 -0.0369 -0.0369 0.2918 0.2918 0.3401 0.3401 0.3831 0.3831 6.4342 6.4342 6.4798 6.4798 6.5948 6.5948 10.4272 10.4272 10.6800 10.6800 11.1195 11.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4439 0.4987 ( 11861 PWs) bands (ev): -52.7026 -52.7026 -30.5663 -30.5663 -28.6269 -28.6269 -28.5984 -28.5984 -19.5833 -19.5833 -19.5833 -19.5833 -19.5098 -19.5098 -18.7077 -18.7077 -18.5123 -18.5123 -18.5007 -18.5007 -14.5663 -14.5663 -3.7437 -3.7437 -3.2135 -3.2135 -2.9831 -2.9831 -2.2775 -2.2775 -2.0270 -2.0270 -1.9261 -1.9261 -1.6414 -1.6414 -1.5813 -1.5813 -1.4192 -1.4192 -0.8143 -0.8143 -0.7723 -0.7723 -0.6756 -0.6756 -0.3082 -0.3082 -0.2653 -0.2653 -0.2445 -0.2445 -0.1951 -0.1951 -0.1765 -0.1765 -0.0989 -0.0989 0.2730 0.2730 0.3414 0.3414 0.3708 0.3708 6.4394 6.4394 6.4772 6.4772 6.5899 6.5899 10.7475 10.7475 10.7816 10.7816 11.1474 11.1474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4439-0.3111 ( 11870 PWs) bands (ev): -52.7026 -52.7026 -30.5663 -30.5663 -28.6268 -28.6268 -28.5984 -28.5984 -19.5855 -19.5855 -19.5848 -19.5848 -19.5115 -19.5115 -18.7055 -18.7055 -18.5098 -18.5098 -18.4986 -18.4986 -14.5669 -14.5669 -3.7487 -3.7487 -3.1956 -3.1956 -3.0543 -3.0543 -2.3240 -2.3240 -2.0171 -2.0171 -1.9079 -1.9079 -1.6873 -1.6873 -1.5169 -1.5169 -1.3099 -1.3099 -0.8236 -0.8236 -0.7701 -0.7701 -0.7038 -0.7038 -0.3188 -0.3188 -0.2737 -0.2737 -0.2477 -0.2477 -0.1931 -0.1931 -0.1242 -0.1242 -0.0739 -0.0739 0.2682 0.2682 0.3216 0.3216 0.3438 0.3438 6.4348 6.4348 6.4742 6.4742 6.5863 6.5863 10.6415 10.6415 10.7614 10.7615 10.9135 10.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4439-0.1086 ( 11895 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5895 -19.5895 -19.5735 -19.5735 -19.5293 -19.5293 -18.7040 -18.7040 -18.5149 -18.5149 -18.4878 -18.4878 -14.5655 -14.5655 -3.6238 -3.6238 -3.0016 -3.0016 -2.9142 -2.9142 -2.5383 -2.5383 -2.2185 -2.2185 -1.9585 -1.9585 -1.8856 -1.8856 -1.6407 -1.6407 -1.4517 -1.4517 -0.8060 -0.8060 -0.6530 -0.6530 -0.5845 -0.5845 -0.3322 -0.3322 -0.2574 -0.2574 -0.1713 -0.1713 -0.1205 -0.1205 -0.0723 -0.0723 0.0006 0.0006 0.2619 0.2619 0.3185 0.3185 0.3407 0.3407 6.4332 6.4332 6.4716 6.4716 6.5864 6.5864 10.2893 10.2893 10.5809 10.5809 11.1184 11.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3604 0.0000 ( 11893 PWs) bands (ev): -52.7027 -52.7027 -30.5660 -30.5660 -28.6263 -28.6263 -28.5979 -28.5979 -19.5924 -19.5924 -19.5674 -19.5674 -19.5356 -19.5356 -18.7059 -18.7059 -18.5217 -18.5217 -18.4789 -18.4789 -14.5639 -14.5639 -3.5222 -3.5222 -2.9091 -2.9091 -2.7834 -2.7834 -2.3968 -2.3968 -2.2811 -2.2811 -2.1674 -2.1674 -2.0938 -2.0938 -1.8871 -1.8871 -1.5152 -1.5152 -0.8528 -0.8528 -0.5998 -0.5998 -0.4289 -0.4289 -0.3203 -0.3203 -0.2286 -0.2286 -0.1689 -0.1689 -0.0840 -0.0840 -0.0183 -0.0183 0.0451 0.0451 0.2429 0.2429 0.3300 0.3300 0.3579 0.3579 6.4158 6.4158 6.4755 6.4755 6.5953 6.5953 10.1121 10.1121 10.3338 10.3338 11.0748 11.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3604 0.2025 ( 11874 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5887 -19.5887 -19.5714 -19.5714 -19.5307 -19.5307 -18.7045 -18.7045 -18.5150 -18.5150 -18.4892 -18.4892 -14.5651 -14.5651 -3.6275 -3.6275 -3.0298 -3.0298 -2.8495 -2.8495 -2.4976 -2.4976 -2.1778 -2.1778 -2.0126 -2.0126 -1.8876 -1.8876 -1.7079 -1.7079 -1.5171 -1.5171 -0.8209 -0.8209 -0.6262 -0.6262 -0.5044 -0.5044 -0.3221 -0.3221 -0.2504 -0.2504 -0.2144 -0.2144 -0.1354 -0.1354 -0.0682 -0.0682 0.0056 0.0056 0.2672 0.2672 0.3166 0.3166 0.3479 0.3479 6.4327 6.4327 6.4706 6.4706 6.5885 6.5885 10.2883 10.2883 10.5611 10.5611 11.0400 11.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3604 0.4049 ( 11870 PWs) bands (ev): -52.7026 -52.7026 -30.5663 -30.5663 -28.6268 -28.6268 -28.5984 -28.5984 -19.5855 -19.5855 -19.5848 -19.5848 -19.5115 -19.5115 -18.7055 -18.7055 -18.5098 -18.5098 -18.4986 -18.4986 -14.5669 -14.5669 -3.7487 -3.7487 -3.1956 -3.1956 -3.0543 -3.0543 -2.3240 -2.3240 -2.0171 -2.0171 -1.9079 -1.9079 -1.6873 -1.6873 -1.5169 -1.5169 -1.3099 -1.3099 -0.8236 -0.8236 -0.7701 -0.7701 -0.7038 -0.7038 -0.3188 -0.3188 -0.2737 -0.2737 -0.2477 -0.2477 -0.1931 -0.1931 -0.1242 -0.1242 -0.0739 -0.0739 0.2682 0.2682 0.3216 0.3216 0.3438 0.3438 6.4348 6.4348 6.4742 6.4742 6.5863 6.5863 10.6415 10.6415 10.7614 10.7615 10.9134 10.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3604-0.4049 ( 11870 PWs) bands (ev): -52.7026 -52.7026 -30.5663 -30.5663 -28.6268 -28.6268 -28.5984 -28.5984 -19.5855 -19.5855 -19.5848 -19.5848 -19.5115 -19.5115 -18.7055 -18.7055 -18.5098 -18.5098 -18.4986 -18.4986 -14.5669 -14.5669 -3.7487 -3.7487 -3.1956 -3.1956 -3.0543 -3.0543 -2.3240 -2.3240 -2.0171 -2.0171 -1.9079 -1.9079 -1.6873 -1.6873 -1.5169 -1.5169 -1.3099 -1.3099 -0.8236 -0.8236 -0.7701 -0.7701 -0.7038 -0.7038 -0.3188 -0.3188 -0.2737 -0.2737 -0.2477 -0.2477 -0.1931 -0.1931 -0.1242 -0.1242 -0.0739 -0.0739 0.2682 0.2682 0.3216 0.3216 0.3438 0.3438 6.4348 6.4348 6.4742 6.4742 6.5863 6.5863 10.6415 10.6415 10.7614 10.7614 10.9136 10.9137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3604-0.2025 ( 11874 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5887 -19.5887 -19.5730 -19.5730 -19.5290 -19.5290 -18.7048 -18.7048 -18.5160 -18.5160 -18.4881 -18.4881 -14.5651 -14.5651 -3.6259 -3.6259 -3.0216 -3.0216 -2.8651 -2.8651 -2.4919 -2.4919 -2.1879 -2.1879 -2.0239 -2.0239 -1.8805 -1.8805 -1.7046 -1.7046 -1.4861 -1.4861 -0.8275 -0.8275 -0.6387 -0.6387 -0.5340 -0.5340 -0.3043 -0.3043 -0.2489 -0.2489 -0.1878 -0.1878 -0.1155 -0.1155 -0.0943 -0.0943 -0.0218 -0.0218 0.2747 0.2747 0.3210 0.3210 0.3524 0.3524 6.4234 6.4234 6.4779 6.4779 6.5893 6.5893 10.3614 10.3614 10.5240 10.5240 10.8678 10.8678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1593 0.0235 ( 11885 PWs) bands (ev): -52.7027 -52.7027 -30.5658 -30.5658 -28.6260 -28.6260 -28.5977 -28.5977 -19.5914 -19.5914 -19.5638 -19.5638 -19.5557 -19.5557 -18.7016 -18.7016 -18.5137 -18.5137 -18.4789 -18.4789 -14.5590 -14.5590 -3.5823 -3.5823 -2.9722 -2.9722 -2.7876 -2.7876 -2.5230 -2.5230 -2.3129 -2.3129 -2.0381 -2.0381 -1.9406 -1.9406 -1.7619 -1.7619 -1.2687 -1.2687 -0.7839 -0.7839 -0.6976 -0.6976 -0.5282 -0.5282 -0.4049 -0.4049 -0.2844 -0.2844 -0.2173 -0.2173 -0.1574 -0.1574 -0.0687 -0.0687 0.0067 0.0067 0.2918 0.2918 0.3172 0.3172 0.3939 0.3939 6.4528 6.4528 6.4914 6.4914 6.6065 6.6065 10.1890 10.1890 10.3719 10.3719 10.9961 10.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1593 0.2259 ( 11900 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5835 -19.5835 -19.5740 -19.5740 -19.5478 -19.5478 -18.7008 -18.7008 -18.5105 -18.5105 -18.4857 -18.4857 -14.5618 -14.5618 -3.6016 -3.6016 -2.9667 -2.9667 -2.8211 -2.8211 -2.5786 -2.5786 -2.3175 -2.3175 -2.0501 -2.0501 -1.9633 -1.9633 -1.5437 -1.5437 -1.3175 -1.3175 -0.7498 -0.7498 -0.6884 -0.6884 -0.6020 -0.6020 -0.3716 -0.3716 -0.2641 -0.2641 -0.1980 -0.1980 -0.1426 -0.1426 -0.0934 -0.0934 -0.0206 -0.0206 0.2887 0.2887 0.3126 0.3126 0.3744 0.3744 6.4565 6.4565 6.4774 6.4774 6.5953 6.5953 10.3087 10.3087 10.5198 10.5198 10.9096 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1593 0.4284 ( 11895 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5895 -19.5895 -19.5735 -19.5735 -19.5293 -19.5293 -18.7040 -18.7040 -18.5149 -18.5149 -18.4878 -18.4878 -14.5655 -14.5655 -3.6238 -3.6238 -3.0016 -3.0016 -2.9142 -2.9142 -2.5383 -2.5383 -2.2185 -2.2185 -1.9585 -1.9585 -1.8856 -1.8856 -1.6407 -1.6407 -1.4517 -1.4517 -0.8060 -0.8060 -0.6530 -0.6530 -0.5845 -0.5845 -0.3322 -0.3322 -0.2574 -0.2574 -0.1713 -0.1713 -0.1205 -0.1205 -0.0723 -0.0723 0.0006 0.0006 0.2619 0.2619 0.3185 0.3185 0.3407 0.3407 6.4332 6.4332 6.4716 6.4716 6.5864 6.5864 10.2893 10.2893 10.5809 10.5809 11.1185 11.1185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1593-0.3814 ( 11874 PWs) bands (ev): -52.7027 -52.7027 -30.5661 -30.5661 -28.6265 -28.6265 -28.5981 -28.5981 -19.5887 -19.5887 -19.5714 -19.5714 -19.5307 -19.5307 -18.7045 -18.7045 -18.5150 -18.5150 -18.4892 -18.4892 -14.5651 -14.5651 -3.6275 -3.6275 -3.0298 -3.0298 -2.8495 -2.8495 -2.4976 -2.4976 -2.1778 -2.1778 -2.0126 -2.0126 -1.8876 -1.8876 -1.7079 -1.7079 -1.5171 -1.5171 -0.8209 -0.8209 -0.6262 -0.6262 -0.5044 -0.5044 -0.3221 -0.3221 -0.2504 -0.2504 -0.2144 -0.2144 -0.1354 -0.1354 -0.0682 -0.0682 0.0056 0.0056 0.2672 0.2672 0.3166 0.3166 0.3479 0.3479 6.4327 6.4327 6.4706 6.4706 6.5885 6.5885 10.2883 10.2883 10.5611 10.5611 11.0400 11.0400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1593-0.1790 ( 11879 PWs) bands (ev): -52.7027 -52.7027 -30.5659 -30.5659 -28.6262 -28.6262 -28.5978 -28.5978 -19.5839 -19.5839 -19.5686 -19.5686 -19.5504 -19.5504 -18.7019 -18.7019 -18.5117 -18.5117 -18.4869 -18.4869 -14.5611 -14.5611 -3.6062 -3.6062 -2.9798 -2.9798 -2.7788 -2.7788 -2.4872 -2.4872 -2.2488 -2.2488 -2.1079 -2.1079 -1.9850 -1.9850 -1.6981 -1.6981 -1.3879 -1.3879 -0.7699 -0.7699 -0.6496 -0.6496 -0.5193 -0.5193 -0.3252 -0.3252 -0.2993 -0.2993 -0.2090 -0.2090 -0.1594 -0.1594 -0.0907 -0.0907 -0.0168 -0.0168 0.3015 0.3015 0.3216 0.3216 0.3754 0.3754 6.4478 6.4478 6.4832 6.4832 6.5980 6.5980 10.3591 10.3591 10.5606 10.5606 10.6388 10.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.2054 ev ! total energy = -450.66715492 Ry Harris-Foulkes estimate = -450.66715492 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -302.95072574 Ry hartree contribution = 180.10890175 Ry xc contribution = -82.50742332 Ry ewald contribution = -245.31790760 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsNbF6.save init_run : 6.20s CPU 6.58s WALL ( 1 calls) electrons : 208.90s CPU 212.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.67s CPU 5.87s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 183.23s CPU 186.04s WALL ( 10 calls) sum_band : 24.10s CPU 24.36s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.53s CPU 1.57s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.97s CPU 0.96s WALL ( 1323 calls) cegterg : 171.77s CPU 173.08s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.36s WALL ( 630 calls) addusdens : 0.48s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 116.06s CPU 117.09s WALL ( 2984 calls) s_psi : 5.67s CPU 5.63s WALL ( 2984 calls) g_psi : 0.37s CPU 0.35s WALL ( 2291 calls) cdiaghg : 28.73s CPU 29.13s WALL ( 2921 calls) cegterg:over : 8.38s CPU 8.46s WALL ( 2291 calls) cegterg:upda : 7.79s CPU 7.80s WALL ( 2291 calls) cegterg:last : 2.47s CPU 2.50s WALL ( 630 calls) cdiaghg:chol : 1.60s CPU 1.71s WALL ( 2921 calls) cdiaghg:inve : 1.08s CPU 1.13s WALL ( 2921 calls) cdiaghg:para : 1.96s CPU 1.99s WALL ( 5842 calls) Called by h_psi: h_psi:vloc : 99.70s CPU 100.79s WALL ( 2984 calls) h_psi:vnl : 15.88s CPU 15.74s WALL ( 2984 calls) add_vuspsi : 8.45s CPU 8.43s WALL ( 2984 calls) General routines calbec : 9.89s CPU 9.80s WALL ( 3614 calls) fft : 0.06s CPU 0.07s WALL ( 205 calls) fftw : 111.27s CPU 112.86s WALL ( 630244 calls) Parallel routines fft_scatter : 36.98s CPU 37.63s WALL ( 630449 calls) PWSCF : 3m44.57s CPU 3m55.46s WALL This run was terminated on: 17:36:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=