Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 55 34 10 1811 894 140 Max 56 35 11 1814 920 144 Sum 1985 1245 363 65215 32623 5117 bravais-lattice index = 14 lattice parameter (alat) = 8.8917 a.u. unit-cell volume = 683.3082 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.891736 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.130184 celldm(5)= -0.130184 celldm(6)= -0.130184 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.130184 0.991490 0.000000 ) a(3) = ( -0.130184 -0.148395 0.980322 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.131302 0.152673 ) b(2) = ( 0.000000 1.008583 0.152673 ) b(3) = ( 0.000000 0.000000 1.020073 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 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 0.2040146), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4080292), wk = 0.0160000 k( 4) = ( 0.0000000 0.2017166 0.0305346), wk = 0.0160000 k( 5) = ( 0.0000000 0.2017166 0.2345492), wk = 0.0160000 k( 6) = ( 0.0000000 0.2017166 0.4385639), wk = 0.0160000 k( 7) = ( 0.0000000 0.2017166 -0.3774946), wk = 0.0160000 k( 8) = ( 0.0000000 0.2017166 -0.1734800), wk = 0.0160000 k( 9) = ( 0.0000000 0.4034333 0.0610692), wk = 0.0160000 k( 10) = ( 0.0000000 0.4034333 0.2650838), wk = 0.0160000 k( 11) = ( 0.0000000 0.4034333 0.4690985), wk = 0.0160000 k( 12) = ( 0.0000000 0.4034333 -0.3469600), wk = 0.0160000 k( 13) = ( 0.0000000 0.4034333 -0.1429454), wk = 0.0160000 k( 14) = ( 0.2000000 0.0262603 0.0305346), wk = 0.0160000 k( 15) = ( 0.2000000 0.0262603 0.2345492), wk = 0.0160000 k( 16) = ( 0.2000000 0.0262603 0.4385639), wk = 0.0160000 k( 17) = ( 0.2000000 0.0262603 -0.3774946), wk = 0.0160000 k( 18) = ( 0.2000000 0.0262603 -0.1734800), wk = 0.0160000 k( 19) = ( 0.2000000 0.2279770 0.0610692), wk = 0.0160000 k( 20) = ( 0.2000000 0.2279770 0.2650838), wk = 0.0160000 k( 21) = ( 0.2000000 0.2279770 0.4690985), wk = 0.0160000 k( 22) = ( 0.2000000 0.2279770 -0.3469600), wk = 0.0160000 k( 23) = ( 0.2000000 0.2279770 -0.1429454), wk = 0.0160000 k( 24) = ( 0.2000000 0.4296936 0.0916038), wk = 0.0160000 k( 25) = ( 0.2000000 0.4296936 0.2956185), wk = 0.0160000 k( 26) = ( 0.2000000 0.4296936 0.4996331), wk = 0.0160000 k( 27) = ( 0.2000000 0.4296936 -0.3164254), wk = 0.0160000 k( 28) = ( 0.2000000 0.4296936 -0.1124108), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3771730 -0.0305346), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3771730 0.1734800), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3771730 0.3774946), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3771730 -0.4385639), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3771730 -0.2345492), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1754563 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1754563 0.2040146), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1754563 0.4080292), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1754563 -0.4080292), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1754563 -0.2040146), wk = 0.0160000 k( 39) = ( 0.4000000 0.0525206 0.0610692), wk = 0.0160000 k( 40) = ( 0.4000000 0.0525206 0.2650838), wk = 0.0160000 k( 41) = ( 0.4000000 0.0525206 0.4690985), wk = 0.0160000 k( 42) = ( 0.4000000 0.0525206 -0.3469600), wk = 0.0160000 k( 43) = ( 0.4000000 0.0525206 -0.1429454), wk = 0.0160000 k( 44) = ( 0.4000000 0.2542373 0.0916038), wk = 0.0160000 k( 45) = ( 0.4000000 0.2542373 0.2956185), wk = 0.0160000 k( 46) = ( 0.4000000 0.2542373 0.4996331), wk = 0.0160000 k( 47) = ( 0.4000000 0.2542373 -0.3164254), wk = 0.0160000 k( 48) = ( 0.4000000 0.2542373 -0.1124108), wk = 0.0160000 k( 49) = ( 0.4000000 0.4559539 0.1221384), wk = 0.0160000 k( 50) = ( 0.4000000 0.4559539 0.3261531), wk = 0.0160000 k( 51) = ( 0.4000000 0.4559539 0.5301677), wk = 0.0160000 k( 52) = ( 0.4000000 0.4559539 -0.2858908), wk = 0.0160000 k( 53) = ( 0.4000000 0.4559539 -0.0818762), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3509126 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3509126 0.2040146), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3509126 0.4080292), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3509126 -0.4080292), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3509126 -0.2040146), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1491960 0.0305346), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1491960 0.2345492), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1491960 0.4385639), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1491960 -0.3774946), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1491960 -0.1734800), 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: 65215 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 32623 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 240, 68) NL pseudopotentials 0.28 Mb ( 120, 152) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1814) G-vector shells 0.01 Mb ( 1437) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 240, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 152, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.98101, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 19.9 secs total energy = -365.40147264 Ry Harris-Foulkes estimate = -365.94985871 Ry estimated scf accuracy < 0.76710161 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.3 total cpu time spent up to now is 31.3 secs total energy = -365.61241158 Ry Harris-Foulkes estimate = -365.88293318 Ry estimated scf accuracy < 0.52248840 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-04, avg # of iterations = 2.1 total cpu time spent up to now is 40.4 secs total energy = -365.72218710 Ry Harris-Foulkes estimate = -365.72222597 Ry estimated scf accuracy < 0.00312434 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-06, avg # of iterations = 8.1 total cpu time spent up to now is 58.4 secs total energy = -365.72320035 Ry Harris-Foulkes estimate = -365.72321964 Ry estimated scf accuracy < 0.00006353 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 67.1 secs total energy = -365.72320720 Ry Harris-Foulkes estimate = -365.72320629 Ry estimated scf accuracy < 0.00000549 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-09, avg # of iterations = 2.1 total cpu time spent up to now is 76.0 secs total energy = -365.72320784 Ry Harris-Foulkes estimate = -365.72320816 Ry estimated scf accuracy < 0.00000056 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.4 secs total energy = -365.72320795 Ry Harris-Foulkes estimate = -365.72320795 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 94.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4011 PWs) bands (ev): -24.2946 -24.2946 -22.8531 -22.8531 -20.5767 -20.5767 -20.5540 -20.5540 -20.5507 -20.5507 -19.5981 -19.5981 -19.5980 -19.5980 -7.9585 -7.9585 -7.6971 -7.6971 -7.6964 -7.6964 -7.3264 -7.3264 -4.2313 -4.2313 -4.2286 -4.2286 -4.1636 -4.1636 -2.6688 -2.6688 -2.6653 -2.6653 -2.2704 -2.2704 -1.6648 -1.6648 -1.6510 -1.6510 -0.4117 -0.4117 -0.3286 -0.3286 -0.3177 -0.3177 -0.0414 -0.0414 0.2972 0.2972 0.3304 0.3304 0.7219 0.7219 0.7451 0.7451 1.2097 1.2097 9.0607 9.0607 12.8202 12.8202 12.9026 12.9026 12.9036 12.9036 14.1305 14.1305 14.1366 14.1366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2040 ( 4053 PWs) bands (ev): -24.2876 -24.2876 -22.8471 -22.8471 -20.5969 -20.5969 -20.5613 -20.5613 -20.5409 -20.5409 -19.6105 -19.6105 -19.5939 -19.5939 -8.0035 -8.0035 -7.7799 -7.7799 -7.7011 -7.7011 -7.1179 -7.1179 -4.2840 -4.2840 -4.2556 -4.2556 -4.2070 -4.2070 -2.6436 -2.6436 -2.5132 -2.5132 -2.2603 -2.2603 -1.6862 -1.6862 -1.6162 -1.6162 -0.3793 -0.3793 -0.3277 -0.3277 -0.2684 -0.2684 -0.1670 -0.1670 0.1190 0.1190 0.3092 0.3092 0.7495 0.7495 0.8134 0.8134 1.1618 1.1618 9.5052 9.5052 12.7279 12.7279 12.7628 12.7628 13.0130 13.0130 13.8286 13.8286 13.9740 13.9740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4080 ( 4070 PWs) bands (ev): -24.2762 -24.2762 -22.8370 -22.8370 -20.6447 -20.6447 -20.5599 -20.5599 -20.5216 -20.5216 -19.6313 -19.6313 -19.5878 -19.5878 -8.0771 -8.0771 -7.8318 -7.8318 -7.7060 -7.7060 -6.8523 -6.8523 -4.3972 -4.3972 -4.2971 -4.2971 -4.2431 -4.2431 -2.6538 -2.6538 -2.2925 -2.2925 -2.1512 -2.1512 -1.6550 -1.6550 -1.5510 -1.5510 -0.6215 -0.6215 -0.4344 -0.4344 -0.2325 -0.2325 -0.1389 -0.1389 -0.0334 -0.0334 0.2994 0.2994 0.7662 0.7662 0.9177 0.9177 1.0746 1.0746 10.5505 10.5505 12.0353 12.0353 12.5457 12.5457 13.3602 13.3602 13.5880 13.5880 13.8023 13.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.0305 ( 4053 PWs) bands (ev): -24.2876 -24.2876 -22.8471 -22.8471 -20.5970 -20.5970 -20.5612 -20.5612 -20.5409 -20.5409 -19.6105 -19.6105 -19.5939 -19.5939 -8.0035 -8.0035 -7.7799 -7.7799 -7.7011 -7.7011 -7.1179 -7.1179 -4.2840 -4.2840 -4.2556 -4.2556 -4.2070 -4.2070 -2.6436 -2.6436 -2.5132 -2.5132 -2.2603 -2.2603 -1.6863 -1.6863 -1.6162 -1.6162 -0.3793 -0.3793 -0.3276 -0.3276 -0.2684 -0.2684 -0.1671 -0.1671 0.1190 0.1190 0.3092 0.3092 0.7495 0.7495 0.8134 0.8134 1.1618 1.1618 9.5052 9.5052 12.7279 12.7279 12.7628 12.7628 13.0130 13.0130 13.8286 13.8286 13.9740 13.9740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.2345 ( 4066 PWs) bands (ev): -24.2801 -24.2801 -22.8410 -22.8410 -20.5996 -20.5996 -20.5795 -20.5795 -20.5420 -20.5420 -19.6103 -19.6103 -19.5981 -19.5981 -8.0084 -8.0084 -7.7814 -7.7814 -7.7143 -7.7143 -7.0548 -7.0548 -4.3439 -4.3439 -4.2655 -4.2655 -4.2113 -4.2113 -2.5481 -2.5481 -2.4427 -2.4427 -2.2333 -2.2333 -1.6563 -1.6563 -1.6273 -1.6273 -0.3897 -0.3897 -0.3287 -0.3287 -0.2760 -0.2760 -0.2156 -0.2156 0.0279 0.0279 0.2053 0.2053 0.7959 0.7959 0.8572 0.8572 1.1206 1.1206 9.9912 9.9912 12.3529 12.3529 12.8205 12.8205 13.1459 13.1459 13.7110 13.7110 14.0091 14.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.4386 ( 4076 PWs) bands (ev): -24.2727 -24.2727 -22.8226 -22.8226 -20.6426 -20.6426 -20.5789 -20.5789 -20.5264 -20.5264 -19.6354 -19.6354 -19.5944 -19.5944 -8.0359 -8.0359 -7.8105 -7.8105 -7.7189 -7.7189 -6.8983 -6.8983 -4.3639 -4.3639 -4.2741 -4.2741 -4.2398 -4.2398 -2.5731 -2.5731 -2.3224 -2.3224 -2.1542 -2.1542 -1.6822 -1.6822 -1.5954 -1.5954 -0.5974 -0.5974 -0.3691 -0.3691 -0.1992 -0.1992 -0.1524 -0.1524 -0.0696 -0.0696 0.1786 0.1786 0.8071 0.8071 0.9226 0.9226 1.0318 1.0318 10.8668 10.8668 11.9674 11.9674 12.6940 12.6940 13.4387 13.4387 13.4761 13.4761 13.9518 13.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.3775 ( 4080 PWs) bands (ev): -24.2755 -24.2755 -22.8177 -22.8177 -20.6425 -20.6425 -20.5786 -20.5786 -20.5219 -20.5219 -19.6440 -19.6440 -19.5943 -19.5943 -8.0478 -8.0478 -7.8174 -7.8174 -7.7120 -7.7120 -6.8753 -6.8753 -4.3874 -4.3874 -4.2737 -4.2737 -4.1742 -4.1742 -2.5975 -2.5975 -2.3910 -2.3910 -2.1357 -2.1357 -1.7829 -1.7829 -1.5715 -1.5715 -0.5660 -0.5660 -0.3536 -0.3536 -0.1776 -0.1776 -0.1120 -0.1120 -0.0478 -0.0478 0.1926 0.1926 0.7957 0.7957 0.9074 0.9074 1.0217 1.0217 10.6072 10.6072 12.3369 12.3369 12.7318 12.7318 13.2285 13.2285 13.4772 13.4772 13.7228 13.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.1735 ( 4067 PWs) bands (ev): -24.2847 -24.2847 -22.8331 -22.8331 -20.6035 -20.6035 -20.5742 -20.5742 -20.5356 -20.5356 -19.6243 -19.6243 -19.5976 -19.5976 -8.0300 -8.0300 -7.8026 -7.8026 -7.7021 -7.7021 -7.0041 -7.0041 -4.3244 -4.3244 -4.2593 -4.2593 -4.1773 -4.1773 -2.6020 -2.6020 -2.4166 -2.4166 -2.3458 -2.3458 -1.7868 -1.7868 -1.6039 -1.6039 -0.3248 -0.3248 -0.2790 -0.2790 -0.1908 -0.1908 -0.1162 -0.1162 -0.0482 -0.0482 0.2245 0.2245 0.7650 0.7650 0.8454 0.8454 1.1072 1.1072 9.7824 9.7824 12.7243 12.7243 12.9617 12.9617 13.0302 13.0302 13.5570 13.5570 13.6788 13.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4034 0.0611 ( 4070 PWs) bands (ev): -24.2762 -24.2762 -22.8369 -22.8369 -20.6447 -20.6447 -20.5599 -20.5599 -20.5216 -20.5216 -19.6313 -19.6313 -19.5878 -19.5878 -8.0771 -8.0771 -7.8318 -7.8318 -7.7060 -7.7060 -6.8523 -6.8523 -4.3972 -4.3972 -4.2971 -4.2971 -4.2431 -4.2431 -2.6537 -2.6537 -2.2926 -2.2926 -2.1511 -2.1511 -1.6550 -1.6550 -1.5510 -1.5510 -0.6215 -0.6215 -0.4344 -0.4344 -0.2325 -0.2325 -0.1389 -0.1389 -0.0334 -0.0334 0.2994 0.2994 0.7662 0.7662 0.9177 0.9177 1.0746 1.0746 10.5505 10.5505 12.0353 12.0353 12.5457 12.5457 13.3602 13.3602 13.5880 13.5880 13.8023 13.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4034 0.2651 ( 4076 PWs) bands (ev): -24.2727 -24.2727 -22.8226 -22.8226 -20.6404 -20.6404 -20.5855 -20.5855 -20.5219 -20.5219 -19.6348 -19.6348 -19.5952 -19.5952 -8.0354 -8.0354 -7.8103 -7.8103 -7.7191 -7.7191 -6.8990 -6.8990 -4.3630 -4.3630 -4.2917 -4.2917 -4.2242 -4.2242 -2.5627 -2.5627 -2.3404 -2.3404 -2.1363 -2.1363 -1.6955 -1.6955 -1.5986 -1.5986 -0.5775 -0.5775 -0.3478 -0.3478 -0.2238 -0.2238 -0.1744 -0.1744 -0.0543 -0.0543 0.1769 0.1769 0.7867 0.7867 0.9392 0.9392 1.0344 1.0344 10.8668 10.8668 11.9823 11.9823 12.6690 12.6690 13.3266 13.3266 13.6668 13.6668 13.8748 13.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4034 0.4691 ( 4080 PWs) bands (ev): -24.2698 -24.2698 -22.7937 -22.7937 -20.6463 -20.6463 -20.6221 -20.6221 -20.5085 -20.5085 -19.6588 -19.6588 -19.5987 -19.5987 -7.9982 -7.9982 -7.7522 -7.7522 -7.7354 -7.7354 -6.9608 -6.9608 -4.3288 -4.3288 -4.2400 -4.2400 -4.1631 -4.1631 -2.5588 -2.5588 -2.4691 -2.4691 -2.0275 -2.0275 -1.7706 -1.7706 -1.5793 -1.5793 -0.5798 -0.5798 -0.4636 -0.4636 -0.2281 -0.2281 -0.1111 -0.1111 0.0359 0.0359 0.1275 0.1275 0.7804 0.7804 0.9248 0.9248 0.9834 0.9834 11.1180 11.1180 12.3045 12.3045 13.0327 13.0327 13.1749 13.1749 13.7027 13.7027 13.9213 13.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4034-0.3470 ( 4079 PWs) bands (ev): -24.2715 -24.2715 -22.7906 -22.7906 -20.6478 -20.6478 -20.6201 -20.6201 -20.5057 -20.5057 -19.6646 -19.6646 -19.5985 -19.5985 -8.0025 -8.0025 -7.7697 -7.7697 -7.7213 -7.7213 -6.9469 -6.9469 -4.3458 -4.3458 -4.2515 -4.2515 -4.1042 -4.1042 -2.5953 -2.5953 -2.4919 -2.4919 -2.0293 -2.0293 -1.8022 -1.8022 -1.5623 -1.5623 -0.6321 -0.6321 -0.4084 -0.4084 -0.2043 -0.2043 -0.0986 -0.0986 0.0536 0.0536 0.1421 0.1421 0.7657 0.7657 0.9153 0.9153 0.9810 0.9810 10.9721 10.9721 12.5804 12.5804 12.7892 12.7892 13.4132 13.4132 13.5276 13.5276 13.7196 13.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4034-0.1429 ( 4080 PWs) bands (ev): -24.2755 -24.2755 -22.8177 -22.8177 -20.6410 -20.6410 -20.5842 -20.5842 -20.5176 -20.5176 -19.6427 -19.6427 -19.5959 -19.5959 -8.0482 -8.0482 -7.8174 -7.8174 -7.7109 -7.7109 -6.8758 -6.8758 -4.3375 -4.3375 -4.2856 -4.2856 -4.2201 -4.2201 -2.5871 -2.5871 -2.4152 -2.4152 -2.1267 -2.1267 -1.7572 -1.7572 -1.5824 -1.5824 -0.5390 -0.5390 -0.3163 -0.3163 -0.2180 -0.2180 -0.1510 -0.1510 -0.0266 -0.0266 0.1828 0.1828 0.7651 0.7651 0.9375 0.9375 1.0229 1.0229 10.6221 10.6221 12.3411 12.3411 12.6900 12.6900 13.2663 13.2663 13.4863 13.4863 13.6998 13.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0263 0.0305 ( 4053 PWs) bands (ev): -24.2876 -24.2876 -22.8471 -22.8471 -20.5969 -20.5969 -20.5612 -20.5612 -20.5409 -20.5409 -19.6105 -19.6105 -19.5939 -19.5939 -8.0035 -8.0035 -7.7799 -7.7799 -7.7011 -7.7011 -7.1179 -7.1179 -4.2840 -4.2840 -4.2556 -4.2556 -4.2070 -4.2070 -2.6436 -2.6436 -2.5132 -2.5132 -2.2603 -2.2603 -1.6862 -1.6862 -1.6162 -1.6162 -0.3793 -0.3793 -0.3276 -0.3276 -0.2684 -0.2684 -0.1670 -0.1670 0.1190 0.1190 0.3092 0.3092 0.7495 0.7495 0.8134 0.8134 1.1618 1.1618 9.5052 9.5052 12.7279 12.7279 12.7628 12.7628 13.0130 13.0130 13.8286 13.8286 13.9740 13.9740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0263 0.2345 ( 4066 PWs) bands (ev): -24.2801 -24.2801 -22.8410 -22.8410 -20.5996 -20.5996 -20.5795 -20.5795 -20.5420 -20.5420 -19.6103 -19.6103 -19.5982 -19.5982 -8.0084 -8.0084 -7.7814 -7.7814 -7.7143 -7.7143 -7.0548 -7.0548 -4.3438 -4.3438 -4.2655 -4.2655 -4.2113 -4.2113 -2.5482 -2.5482 -2.4427 -2.4427 -2.2333 -2.2333 -1.6563 -1.6563 -1.6273 -1.6273 -0.3898 -0.3898 -0.3287 -0.3287 -0.2760 -0.2760 -0.2156 -0.2156 0.0280 0.0280 0.2052 0.2052 0.7959 0.7959 0.8572 0.8572 1.1206 1.1206 9.9912 9.9912 12.3529 12.3529 12.8205 12.8205 13.1459 13.1459 13.7110 13.7110 14.0091 14.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0263 0.4386 ( 4076 PWs) bands (ev): -24.2727 -24.2727 -22.8226 -22.8226 -20.6404 -20.6404 -20.5856 -20.5856 -20.5218 -20.5218 -19.6347 -19.6347 -19.5952 -19.5952 -8.0354 -8.0354 -7.8103 -7.8103 -7.7191 -7.7191 -6.8990 -6.8990 -4.3629 -4.3629 -4.2917 -4.2917 -4.2242 -4.2242 -2.5627 -2.5627 -2.3403 -2.3403 -2.1363 -2.1363 -1.6954 -1.6954 -1.5986 -1.5986 -0.5775 -0.5775 -0.3478 -0.3478 -0.2238 -0.2238 -0.1744 -0.1744 -0.0542 -0.0542 0.1769 0.1769 0.7867 0.7867 0.9392 0.9392 1.0344 1.0344 10.8668 10.8668 11.9823 11.9823 12.6690 12.6690 13.3266 13.3266 13.6668 13.6668 13.8748 13.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0263-0.3775 ( 4080 PWs) bands (ev): -24.2755 -24.2755 -22.8177 -22.8177 -20.6409 -20.6409 -20.5843 -20.5843 -20.5176 -20.5176 -19.6426 -19.6426 -19.5959 -19.5959 -8.0482 -8.0482 -7.8174 -7.8174 -7.7109 -7.7109 -6.8758 -6.8758 -4.3375 -4.3375 -4.2856 -4.2856 -4.2201 -4.2201 -2.5871 -2.5871 -2.4152 -2.4152 -2.1267 -2.1267 -1.7572 -1.7572 -1.5825 -1.5825 -0.5390 -0.5390 -0.3163 -0.3163 -0.2180 -0.2180 -0.1510 -0.1510 -0.0266 -0.0266 0.1827 0.1827 0.7651 0.7651 0.9375 0.9375 1.0229 1.0229 10.6221 10.6221 12.3411 12.3411 12.6900 12.6900 13.2663 13.2663 13.4863 13.4863 13.6998 13.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0263-0.1735 ( 4067 PWs) bands (ev): -24.2847 -24.2847 -22.8331 -22.8331 -20.6035 -20.6035 -20.5742 -20.5742 -20.5356 -20.5356 -19.6242 -19.6242 -19.5976 -19.5976 -8.0300 -8.0300 -7.8026 -7.8026 -7.7021 -7.7021 -7.0041 -7.0041 -4.3245 -4.3245 -4.2593 -4.2593 -4.1773 -4.1773 -2.6020 -2.6020 -2.4166 -2.4166 -2.3458 -2.3458 -1.7868 -1.7868 -1.6040 -1.6040 -0.3249 -0.3249 -0.2790 -0.2790 -0.1908 -0.1908 -0.1162 -0.1162 -0.0481 -0.0481 0.2244 0.2244 0.7650 0.7650 0.8455 0.8455 1.1072 1.1072 9.7824 9.7824 12.7243 12.7243 12.9617 12.9617 13.0302 13.0302 13.5570 13.5570 13.6788 13.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2280 0.0611 ( 4066 PWs) bands (ev): -24.2801 -24.2801 -22.8410 -22.8410 -20.5997 -20.5997 -20.5794 -20.5794 -20.5420 -20.5420 -19.6103 -19.6103 -19.5981 -19.5981 -8.0084 -8.0084 -7.7814 -7.7814 -7.7143 -7.7143 -7.0548 -7.0548 -4.3439 -4.3439 -4.2655 -4.2655 -4.2113 -4.2113 -2.5481 -2.5481 -2.4427 -2.4427 -2.2333 -2.2333 -1.6563 -1.6563 -1.6274 -1.6274 -0.3897 -0.3897 -0.3288 -0.3288 -0.2760 -0.2760 -0.2156 -0.2156 0.0279 0.0279 0.2053 0.2053 0.7959 0.7959 0.8573 0.8573 1.1206 1.1206 9.9912 9.9912 12.3529 12.3529 12.8205 12.8205 13.1459 13.1459 13.7110 13.7110 14.0091 14.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2280 0.2651 ( 4078 PWs) bands (ev): -24.2747 -24.2747 -22.8291 -22.8291 -20.6055 -20.6055 -20.5738 -20.5738 -20.5704 -20.5704 -19.6058 -19.6058 -19.6057 -19.6057 -7.9937 -7.9937 -7.7552 -7.7552 -7.7120 -7.7120 -7.0386 -7.0386 -4.3167 -4.3167 -4.2985 -4.2985 -4.2940 -4.2940 -2.4324 -2.4324 -2.4235 -2.4235 -2.2977 -2.2977 -1.5947 -1.5947 -1.5909 -1.5909 -0.4171 -0.4171 -0.2966 -0.2966 -0.2863 -0.2863 -0.2016 -0.2016 -0.0071 -0.0071 0.0215 0.0215 0.8617 0.8617 0.8865 0.8865 1.0878 1.0878 10.4735 10.4735 12.6774 12.6774 12.6865 12.6865 12.8114 12.8114 13.7976 13.7976 13.7978 13.7978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2280 0.4691 ( 4078 PWs) bands (ev): -24.2708 -24.2708 -22.8035 -22.8035 -20.6407 -20.6407 -20.5892 -20.5892 -20.5433 -20.5433 -19.6394 -19.6394 -19.6025 -19.6025 -8.0027 -8.0027 -7.7720 -7.7720 -7.7146 -7.7146 -6.9204 -6.9204 -4.3807 -4.3807 -4.2806 -4.2806 -4.2466 -4.2466 -2.4890 -2.4890 -2.4487 -2.4487 -2.1399 -2.1399 -1.6522 -1.6522 -1.5794 -1.5794 -0.5330 -0.5330 -0.2975 -0.2975 -0.2418 -0.2418 -0.1538 -0.1538 -0.0468 -0.0468 0.0003 0.0003 0.8524 0.8524 0.9367 0.9367 1.0044 1.0044 11.2109 11.2109 12.1997 12.1997 12.7384 12.7384 13.3930 13.3930 13.4062 13.4062 13.5423 13.5423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2280-0.3470 ( 4097 PWs) bands (ev): -24.2739 -24.2739 -22.8001 -22.8001 -20.6389 -20.6389 -20.5873 -20.5873 -20.5329 -20.5329 -19.6528 -19.6528 -19.6046 -19.6046 -8.0261 -8.0261 -7.7986 -7.7986 -7.7064 -7.7064 -6.8915 -6.8915 -4.3218 -4.3218 -4.3072 -4.3072 -4.1782 -4.1782 -2.5172 -2.5172 -2.4748 -2.4748 -2.1238 -2.1238 -1.7631 -1.7631 -1.6215 -1.6215 -0.5133 -0.5133 -0.2710 -0.2710 -0.2220 -0.2220 -0.1232 -0.1232 0.0066 0.0066 0.0262 0.0262 0.8275 0.8275 0.9123 0.9123 0.9828 0.9828 10.8023 10.8023 12.6289 12.6289 12.9039 12.9039 13.0371 13.0371 13.4229 13.4229 13.5699 13.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2280-0.1429 ( 4072 PWs) bands (ev): -24.2797 -24.2797 -22.8236 -22.8236 -20.6094 -20.6094 -20.5625 -20.5625 -20.5558 -20.5558 -19.6263 -19.6263 -19.6092 -19.6092 -8.0313 -8.0313 -7.8046 -7.8046 -7.7090 -7.7090 -6.9687 -6.9687 -4.3487 -4.3487 -4.2212 -4.2212 -4.1863 -4.1863 -2.4715 -2.4715 -2.3919 -2.3919 -2.3538 -2.3538 -1.7944 -1.7944 -1.6640 -1.6640 -0.2733 -0.2733 -0.2620 -0.2620 -0.2212 -0.2212 -0.1207 -0.1207 -0.0392 -0.0392 0.0404 0.0404 0.8174 0.8174 0.8503 0.8503 1.0589 1.0589 10.1301 10.1301 12.4414 12.4414 12.9525 12.9525 13.3714 13.3714 13.4570 13.4570 13.7686 13.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4297 0.0916 ( 4076 PWs) bands (ev): -24.2727 -24.2727 -22.8226 -22.8226 -20.6427 -20.6427 -20.5788 -20.5788 -20.5265 -20.5265 -19.6355 -19.6355 -19.5943 -19.5943 -8.0359 -8.0359 -7.8105 -7.8105 -7.7189 -7.7189 -6.8983 -6.8983 -4.3640 -4.3640 -4.2742 -4.2742 -4.2397 -4.2397 -2.5731 -2.5731 -2.3224 -2.3224 -2.1542 -2.1542 -1.6822 -1.6822 -1.5954 -1.5954 -0.5974 -0.5974 -0.3692 -0.3692 -0.1992 -0.1992 -0.1524 -0.1524 -0.0696 -0.0696 0.1786 0.1786 0.8070 0.8070 0.9226 0.9226 1.0318 1.0318 10.8668 10.8668 11.9674 11.9674 12.6940 12.6940 13.4387 13.4387 13.4761 13.4761 13.9518 13.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4297 0.2956 ( 4078 PWs) bands (ev): -24.2708 -24.2708 -22.8035 -22.8035 -20.6408 -20.6408 -20.5891 -20.5891 -20.5433 -20.5433 -19.6395 -19.6395 -19.6025 -19.6025 -8.0027 -8.0027 -7.7720 -7.7720 -7.7146 -7.7146 -6.9204 -6.9204 -4.3807 -4.3807 -4.2806 -4.2806 -4.2466 -4.2466 -2.4890 -2.4890 -2.4487 -2.4487 -2.1399 -2.1399 -1.6522 -1.6522 -1.5794 -1.5794 -0.5330 -0.5330 -0.2975 -0.2975 -0.2418 -0.2418 -0.1538 -0.1538 -0.0468 -0.0468 0.0003 0.0003 0.8523 0.8523 0.9367 0.9367 1.0044 1.0044 11.2109 11.2109 12.1997 12.1997 12.7384 12.7384 13.3930 13.3930 13.4062 13.4062 13.5423 13.5423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4297 0.4996 ( 4066 PWs) bands (ev): -24.2685 -24.2685 -22.7758 -22.7758 -20.6500 -20.6500 -20.6056 -20.6056 -20.5343 -20.5343 -19.6618 -19.6618 -19.6188 -19.6188 -7.9863 -7.9863 -7.7355 -7.7355 -7.7202 -7.7202 -6.9428 -6.9428 -4.3700 -4.3700 -4.2505 -4.2505 -4.1611 -4.1611 -2.5660 -2.5660 -2.3896 -2.3896 -2.0495 -2.0495 -1.7311 -1.7311 -1.5907 -1.5907 -0.5979 -0.5979 -0.4271 -0.4271 -0.1695 -0.1695 -0.1343 -0.1343 -0.0873 -0.0873 0.0782 0.0782 0.8460 0.8460 0.9080 0.9080 0.9719 0.9719 11.4035 11.4035 12.5599 12.5599 13.1541 13.1541 13.2695 13.2695 13.3911 13.3911 13.4621 13.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4297-0.3164 ( 4099 PWs) bands (ev): -24.2690 -24.2690 -22.7785 -22.7785 -20.6471 -20.6471 -20.6002 -20.6002 -20.5276 -20.5276 -19.6678 -19.6678 -19.6241 -19.6241 -8.0026 -8.0026 -7.7677 -7.7677 -7.7209 -7.7209 -6.9342 -6.9342 -4.3245 -4.3245 -4.2307 -4.2307 -4.1108 -4.1108 -2.5235 -2.5235 -2.3984 -2.3984 -2.0641 -2.0641 -1.7929 -1.7929 -1.6393 -1.6393 -0.6316 -0.6316 -0.4071 -0.4071 -0.1638 -0.1638 -0.1281 -0.1281 -0.0727 -0.0727 0.1304 0.1304 0.8225 0.8225 0.8786 0.8786 0.9637 0.9637 11.1101 11.1101 12.7653 12.7653 12.8945 12.8945 13.3651 13.3651 13.4570 13.4570 13.6803 13.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4297-0.1124 ( 4083 PWs) bands (ev): -24.2715 -24.2715 -22.8077 -22.8077 -20.6391 -20.6391 -20.5730 -20.5730 -20.5380 -20.5380 -19.6404 -19.6404 -19.6189 -19.6189 -8.0329 -8.0329 -7.8084 -7.8084 -7.7255 -7.7255 -6.9064 -6.9064 -4.2751 -4.2751 -4.2571 -4.2571 -4.2064 -4.2064 -2.4595 -2.4595 -2.3684 -2.3684 -2.1463 -2.1463 -1.7829 -1.7829 -1.7032 -1.7032 -0.5608 -0.5608 -0.2567 -0.2567 -0.1934 -0.1934 -0.1552 -0.1552 -0.0144 -0.0144 0.0191 0.0191 0.8096 0.8096 0.9293 0.9293 0.9698 0.9698 10.8204 10.8204 12.2333 12.2333 12.8102 12.8102 13.3875 13.3875 13.5207 13.5207 13.9922 13.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3772-0.0305 ( 4080 PWs) bands (ev): -24.2755 -24.2755 -22.8177 -22.8177 -20.6426 -20.6426 -20.5785 -20.5785 -20.5219 -20.5219 -19.6440 -19.6440 -19.5943 -19.5943 -8.0478 -8.0478 -7.8174 -7.8174 -7.7120 -7.7120 -6.8753 -6.8753 -4.3875 -4.3875 -4.2736 -4.2736 -4.1742 -4.1742 -2.5975 -2.5975 -2.3910 -2.3910 -2.1357 -2.1357 -1.7829 -1.7829 -1.5715 -1.5715 -0.5660 -0.5660 -0.3536 -0.3536 -0.1775 -0.1775 -0.1120 -0.1120 -0.0478 -0.0478 0.1927 0.1927 0.7957 0.7957 0.9074 0.9074 1.0218 1.0218 10.6072 10.6072 12.3369 12.3369 12.7318 12.7318 13.2285 13.2285 13.4772 13.4772 13.7228 13.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3772 0.1735 ( 4097 PWs) bands (ev): -24.2739 -24.2739 -22.8001 -22.8001 -20.6390 -20.6390 -20.5872 -20.5872 -20.5330 -20.5330 -19.6528 -19.6528 -19.6046 -19.6046 -8.0261 -8.0261 -7.7986 -7.7986 -7.7064 -7.7064 -6.8915 -6.8915 -4.3218 -4.3218 -4.3071 -4.3071 -4.1782 -4.1782 -2.5172 -2.5172 -2.4748 -2.4748 -2.1238 -2.1238 -1.7631 -1.7631 -1.6215 -1.6215 -0.5133 -0.5133 -0.2710 -0.2710 -0.2220 -0.2220 -0.1232 -0.1232 0.0066 0.0066 0.0262 0.0262 0.8275 0.8275 0.9123 0.9123 0.9828 0.9828 10.8023 10.8023 12.6289 12.6289 12.9039 12.9039 13.0371 13.0371 13.4229 13.4229 13.5699 13.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3772 0.3775 ( 4099 PWs) bands (ev): -24.2690 -24.2690 -22.7785 -22.7785 -20.6472 -20.6472 -20.5987 -20.5987 -20.5291 -20.5291 -19.6690 -19.6690 -19.6227 -19.6227 -8.0032 -8.0032 -7.7686 -7.7686 -7.7199 -7.7199 -6.9338 -6.9338 -4.3212 -4.3212 -4.2425 -4.2425 -4.1022 -4.1022 -2.5173 -2.5173 -2.3948 -2.3948 -2.0555 -2.0555 -1.8189 -1.8189 -1.6366 -1.6366 -0.6320 -0.6320 -0.4072 -0.4072 -0.1524 -0.1524 -0.1421 -0.1421 -0.0663 -0.0663 0.1320 0.1320 0.8207 0.8207 0.8879 0.8879 0.9567 0.9567 11.1100 11.1100 12.7546 12.7546 12.8430 12.8430 13.4187 13.4187 13.5505 13.5505 13.6480 13.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3772-0.4386 ( 4083 PWs) bands (ev): -24.2675 -24.2675 -22.7832 -22.7832 -20.6443 -20.6443 -20.5960 -20.5960 -20.5290 -20.5290 -19.6615 -19.6615 -19.6314 -19.6314 -8.0114 -8.0114 -7.7770 -7.7770 -7.7248 -7.7248 -6.9430 -6.9430 -4.2939 -4.2939 -4.1893 -4.1893 -4.1390 -4.1390 -2.4490 -2.4490 -2.3641 -2.3641 -2.0800 -2.0800 -1.8091 -1.8091 -1.7112 -1.7112 -0.5679 -0.5679 -0.4786 -0.4786 -0.1723 -0.1723 -0.1361 -0.1361 -0.0750 -0.0750 0.1365 0.1365 0.8230 0.8230 0.8761 0.8761 0.9568 0.9568 11.0748 11.0748 12.5297 12.5297 13.0534 13.0534 13.2411 13.2411 13.7465 13.7465 13.8887 13.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3772-0.2345 ( 4083 PWs) bands (ev): -24.2715 -24.2715 -22.8076 -22.8076 -20.6384 -20.6384 -20.5732 -20.5732 -20.5384 -20.5384 -19.6423 -19.6423 -19.6169 -19.6169 -8.0327 -8.0327 -7.8080 -7.8080 -7.7261 -7.7261 -6.9067 -6.9067 -4.3263 -4.3263 -4.2500 -4.2500 -4.1575 -4.1575 -2.4533 -2.4533 -2.3637 -2.3637 -2.1421 -2.1421 -1.8126 -1.8126 -1.7016 -1.7016 -0.5649 -0.5649 -0.2633 -0.2633 -0.1876 -0.1876 -0.1515 -0.1515 -0.0091 -0.0091 0.0250 0.0250 0.8224 0.8224 0.9142 0.9142 0.9712 0.9712 10.8122 10.8122 12.2249 12.2249 12.8243 12.8243 13.3316 13.3316 13.6463 13.6463 13.9405 13.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1755 0.0000 ( 4067 PWs) bands (ev): -24.2847 -24.2847 -22.8331 -22.8331 -20.6035 -20.6035 -20.5742 -20.5742 -20.5356 -20.5356 -19.6243 -19.6243 -19.5976 -19.5976 -8.0300 -8.0300 -7.8026 -7.8026 -7.7021 -7.7021 -7.0041 -7.0041 -4.3245 -4.3245 -4.2593 -4.2593 -4.1773 -4.1773 -2.6020 -2.6020 -2.4166 -2.4166 -2.3458 -2.3458 -1.7868 -1.7868 -1.6039 -1.6039 -0.3248 -0.3248 -0.2790 -0.2790 -0.1908 -0.1908 -0.1162 -0.1162 -0.0482 -0.0482 0.2245 0.2245 0.7650 0.7650 0.8455 0.8455 1.1072 1.1072 9.7824 9.7824 12.7243 12.7243 12.9617 12.9617 13.0302 13.0302 13.5570 13.5570 13.6788 13.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1755 0.2040 ( 4072 PWs) bands (ev): -24.2797 -24.2797 -22.8236 -22.8236 -20.6094 -20.6094 -20.5625 -20.5625 -20.5559 -20.5559 -19.6264 -19.6264 -19.6092 -19.6092 -8.0313 -8.0313 -7.8046 -7.8046 -7.7090 -7.7090 -6.9687 -6.9687 -4.3487 -4.3487 -4.2212 -4.2212 -4.1863 -4.1863 -2.4714 -2.4714 -2.3919 -2.3919 -2.3538 -2.3538 -1.7944 -1.7944 -1.6640 -1.6640 -0.2733 -0.2733 -0.2620 -0.2620 -0.2212 -0.2212 -0.1207 -0.1207 -0.0393 -0.0393 0.0404 0.0404 0.8174 0.8174 0.8503 0.8503 1.0589 1.0589 10.1301 10.1301 12.4414 12.4414 12.9525 12.9525 13.3714 13.3714 13.4570 13.4570 13.7686 13.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1755 0.4080 ( 4083 PWs) bands (ev): -24.2715 -24.2715 -22.8076 -22.8076 -20.6384 -20.6384 -20.5733 -20.5733 -20.5383 -20.5383 -19.6423 -19.6423 -19.6169 -19.6169 -8.0327 -8.0327 -7.8080 -7.8080 -7.7261 -7.7261 -6.9067 -6.9067 -4.3263 -4.3263 -4.2500 -4.2500 -4.1575 -4.1575 -2.4533 -2.4533 -2.3637 -2.3637 -2.1421 -2.1421 -1.8126 -1.8126 -1.7016 -1.7016 -0.5649 -0.5649 -0.2633 -0.2633 -0.1876 -0.1876 -0.1515 -0.1515 -0.0092 -0.0092 0.0251 0.0251 0.8224 0.8224 0.9142 0.9142 0.9712 0.9712 10.8122 10.8122 12.2250 12.2250 12.8243 12.8243 13.3316 13.3316 13.6463 13.6463 13.9405 13.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1755-0.4080 ( 4083 PWs) bands (ev): -24.2715 -24.2715 -22.8077 -22.8077 -20.6390 -20.6390 -20.5731 -20.5731 -20.5379 -20.5379 -19.6403 -19.6403 -19.6189 -19.6189 -8.0329 -8.0329 -7.8084 -7.8084 -7.7255 -7.7255 -6.9064 -6.9064 -4.2750 -4.2750 -4.2572 -4.2572 -4.2064 -4.2064 -2.4595 -2.4595 -2.3684 -2.3684 -2.1463 -2.1463 -1.7829 -1.7829 -1.7032 -1.7032 -0.5608 -0.5608 -0.2566 -0.2566 -0.1934 -0.1934 -0.1552 -0.1552 -0.0144 -0.0144 0.0191 0.0191 0.8096 0.8096 0.9293 0.9293 0.9698 0.9698 10.8204 10.8204 12.2333 12.2333 12.8102 12.8102 13.3875 13.3875 13.5207 13.5207 13.9922 13.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1755-0.2040 ( 4072 PWs) bands (ev): -24.2797 -24.2797 -22.8236 -22.8236 -20.6094 -20.6094 -20.5625 -20.5625 -20.5558 -20.5558 -19.6263 -19.6263 -19.6092 -19.6092 -8.0313 -8.0313 -7.8046 -7.8046 -7.7090 -7.7090 -6.9687 -6.9687 -4.3487 -4.3487 -4.2212 -4.2212 -4.1863 -4.1863 -2.4715 -2.4715 -2.3919 -2.3919 -2.3538 -2.3538 -1.7944 -1.7944 -1.6640 -1.6640 -0.2734 -0.2734 -0.2620 -0.2620 -0.2211 -0.2211 -0.1207 -0.1207 -0.0392 -0.0392 0.0404 0.0404 0.8174 0.8174 0.8503 0.8503 1.0589 1.0589 10.1301 10.1301 12.4414 12.4414 12.9525 12.9525 13.3714 13.3714 13.4570 13.4570 13.7686 13.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525 0.0611 ( 4070 PWs) bands (ev): -24.2762 -24.2762 -22.8370 -22.8370 -20.6447 -20.6447 -20.5599 -20.5599 -20.5216 -20.5216 -19.6313 -19.6313 -19.5878 -19.5878 -8.0771 -8.0771 -7.8318 -7.8318 -7.7060 -7.7060 -6.8523 -6.8523 -4.3973 -4.3973 -4.2971 -4.2971 -4.2431 -4.2431 -2.6538 -2.6538 -2.2925 -2.2925 -2.1511 -2.1511 -1.6549 -1.6549 -1.5510 -1.5510 -0.6215 -0.6215 -0.4344 -0.4344 -0.2324 -0.2324 -0.1388 -0.1388 -0.0334 -0.0334 0.2994 0.2994 0.7662 0.7662 0.9177 0.9177 1.0746 1.0746 10.5505 10.5505 12.0353 12.0353 12.5457 12.5457 13.3602 13.3602 13.5880 13.5880 13.8023 13.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525 0.2651 ( 4076 PWs) bands (ev): -24.2727 -24.2727 -22.8226 -22.8226 -20.6427 -20.6427 -20.5788 -20.5788 -20.5265 -20.5265 -19.6354 -19.6354 -19.5944 -19.5944 -8.0359 -8.0359 -7.8105 -7.8105 -7.7189 -7.7189 -6.8983 -6.8983 -4.3640 -4.3640 -4.2741 -4.2741 -4.2397 -4.2397 -2.5731 -2.5731 -2.3224 -2.3224 -2.1541 -2.1541 -1.6822 -1.6822 -1.5955 -1.5955 -0.5974 -0.5974 -0.3692 -0.3692 -0.1992 -0.1992 -0.1524 -0.1524 -0.0697 -0.0697 0.1786 0.1786 0.8070 0.8070 0.9227 0.9227 1.0318 1.0318 10.8668 10.8668 11.9674 11.9674 12.6940 12.6940 13.4387 13.4387 13.4761 13.4761 13.9518 13.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525 0.4691 ( 4080 PWs) bands (ev): -24.2698 -24.2698 -22.7937 -22.7937 -20.6463 -20.6463 -20.6222 -20.6222 -20.5085 -20.5085 -19.6588 -19.6588 -19.5987 -19.5987 -7.9982 -7.9982 -7.7522 -7.7522 -7.7354 -7.7354 -6.9608 -6.9608 -4.3288 -4.3288 -4.2400 -4.2400 -4.1630 -4.1630 -2.5588 -2.5588 -2.4691 -2.4691 -2.0274 -2.0274 -1.7706 -1.7706 -1.5793 -1.5793 -0.5798 -0.5798 -0.4636 -0.4636 -0.2280 -0.2280 -0.1111 -0.1111 0.0359 0.0359 0.1274 0.1274 0.7804 0.7804 0.9248 0.9248 0.9834 0.9834 11.1180 11.1180 12.3045 12.3045 13.0327 13.0327 13.1749 13.1749 13.7027 13.7027 13.9213 13.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525-0.3470 ( 4079 PWs) bands (ev): -24.2715 -24.2715 -22.7906 -22.7906 -20.6478 -20.6478 -20.6201 -20.6201 -20.5057 -20.5057 -19.6645 -19.6645 -19.5985 -19.5985 -8.0025 -8.0025 -7.7697 -7.7697 -7.7213 -7.7213 -6.9469 -6.9469 -4.3458 -4.3458 -4.2515 -4.2515 -4.1042 -4.1042 -2.5953 -2.5953 -2.4919 -2.4919 -2.0293 -2.0293 -1.8022 -1.8022 -1.5624 -1.5624 -0.6320 -0.6320 -0.4084 -0.4084 -0.2043 -0.2043 -0.0986 -0.0986 0.0536 0.0536 0.1420 0.1420 0.7657 0.7657 0.9153 0.9153 0.9810 0.9810 10.9721 10.9721 12.5804 12.5804 12.7892 12.7892 13.4132 13.4132 13.5276 13.5276 13.7196 13.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525-0.1429 ( 4080 PWs) bands (ev): -24.2755 -24.2755 -22.8177 -22.8177 -20.6425 -20.6425 -20.5786 -20.5786 -20.5219 -20.5219 -19.6440 -19.6440 -19.5944 -19.5944 -8.0478 -8.0478 -7.8174 -7.8174 -7.7120 -7.7120 -6.8753 -6.8753 -4.3875 -4.3875 -4.2737 -4.2737 -4.1742 -4.1742 -2.5975 -2.5975 -2.3910 -2.3910 -2.1357 -2.1357 -1.7828 -1.7828 -1.5715 -1.5715 -0.5660 -0.5660 -0.3536 -0.3536 -0.1775 -0.1775 -0.1120 -0.1120 -0.0478 -0.0478 0.1926 0.1926 0.7957 0.7957 0.9074 0.9074 1.0217 1.0217 10.6072 10.6072 12.3369 12.3369 12.7318 12.7318 13.2285 13.2285 13.4772 13.4772 13.7228 13.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2542 0.0916 ( 4076 PWs) bands (ev): -24.2727 -24.2727 -22.8226 -22.8226 -20.6404 -20.6404 -20.5856 -20.5856 -20.5219 -20.5219 -19.6347 -19.6347 -19.5952 -19.5952 -8.0354 -8.0354 -7.8103 -7.8103 -7.7191 -7.7191 -6.8990 -6.8990 -4.3630 -4.3630 -4.2917 -4.2917 -4.2242 -4.2242 -2.5627 -2.5627 -2.3403 -2.3403 -2.1363 -2.1363 -1.6954 -1.6954 -1.5986 -1.5986 -0.5775 -0.5775 -0.3478 -0.3478 -0.2238 -0.2238 -0.1743 -0.1743 -0.0543 -0.0543 0.1769 0.1769 0.7867 0.7867 0.9392 0.9392 1.0344 1.0344 10.8668 10.8668 11.9823 11.9823 12.6690 12.6690 13.3266 13.3266 13.6668 13.6668 13.8748 13.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2542 0.2956 ( 4078 PWs) bands (ev): -24.2708 -24.2708 -22.8035 -22.8035 -20.6408 -20.6408 -20.5892 -20.5892 -20.5433 -20.5433 -19.6394 -19.6394 -19.6025 -19.6025 -8.0027 -8.0027 -7.7720 -7.7720 -7.7146 -7.7146 -6.9204 -6.9204 -4.3807 -4.3807 -4.2806 -4.2806 -4.2465 -4.2465 -2.4889 -2.4889 -2.4487 -2.4487 -2.1399 -2.1399 -1.6522 -1.6522 -1.5794 -1.5794 -0.5330 -0.5330 -0.2975 -0.2975 -0.2418 -0.2418 -0.1537 -0.1537 -0.0468 -0.0468 0.0003 0.0003 0.8523 0.8523 0.9368 0.9368 1.0044 1.0044 11.2109 11.2109 12.1997 12.1997 12.7384 12.7384 13.3930 13.3930 13.4062 13.4062 13.5423 13.5423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2542 0.4996 ( 4066 PWs) bands (ev): -24.2685 -24.2685 -22.7758 -22.7758 -20.6500 -20.6500 -20.6056 -20.6056 -20.5343 -20.5343 -19.6617 -19.6617 -19.6189 -19.6189 -7.9863 -7.9863 -7.7355 -7.7355 -7.7202 -7.7202 -6.9428 -6.9428 -4.3701 -4.3701 -4.2505 -4.2505 -4.1610 -4.1610 -2.5660 -2.5660 -2.3896 -2.3896 -2.0495 -2.0495 -1.7311 -1.7311 -1.5907 -1.5907 -0.5979 -0.5979 -0.4271 -0.4271 -0.1695 -0.1695 -0.1343 -0.1343 -0.0874 -0.0874 0.0782 0.0782 0.8460 0.8460 0.9080 0.9080 0.9719 0.9719 11.4035 11.4035 12.5599 12.5599 13.1541 13.1541 13.2695 13.2695 13.3911 13.3911 13.4621 13.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2542-0.3164 ( 4099 PWs) bands (ev): -24.2690 -24.2690 -22.7785 -22.7785 -20.6472 -20.6472 -20.5987 -20.5987 -20.5291 -20.5291 -19.6690 -19.6690 -19.6228 -19.6228 -8.0032 -8.0032 -7.7686 -7.7686 -7.7199 -7.7199 -6.9338 -6.9338 -4.3213 -4.3213 -4.2425 -4.2425 -4.1022 -4.1022 -2.5173 -2.5173 -2.3948 -2.3948 -2.0555 -2.0555 -1.8189 -1.8189 -1.6367 -1.6367 -0.6320 -0.6320 -0.4072 -0.4072 -0.1524 -0.1524 -0.1421 -0.1421 -0.0664 -0.0664 0.1320 0.1320 0.8207 0.8207 0.8879 0.8879 0.9567 0.9567 11.1100 11.1100 12.7547 12.7547 12.8430 12.8430 13.4187 13.4187 13.5505 13.5505 13.6480 13.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2542-0.1124 ( 4083 PWs) bands (ev): -24.2715 -24.2715 -22.8076 -22.8076 -20.6384 -20.6384 -20.5733 -20.5733 -20.5384 -20.5384 -19.6423 -19.6423 -19.6169 -19.6169 -8.0327 -8.0327 -7.8080 -7.8080 -7.7261 -7.7261 -6.9067 -6.9067 -4.3264 -4.3264 -4.2500 -4.2500 -4.1574 -4.1574 -2.4533 -2.4533 -2.3637 -2.3637 -2.1421 -2.1421 -1.8125 -1.8125 -1.7016 -1.7016 -0.5649 -0.5649 -0.2633 -0.2633 -0.1876 -0.1876 -0.1514 -0.1514 -0.0091 -0.0091 0.0250 0.0250 0.8224 0.8224 0.9142 0.9142 0.9711 0.9711 10.8122 10.8122 12.2249 12.2249 12.8243 12.8243 13.3316 13.3316 13.6463 13.6463 13.9405 13.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4560 0.1221 ( 4080 PWs) bands (ev): -24.2698 -24.2698 -22.7937 -22.7937 -20.6463 -20.6463 -20.6221 -20.6221 -20.5085 -20.5085 -19.6589 -19.6589 -19.5987 -19.5987 -7.9982 -7.9982 -7.7522 -7.7522 -7.7354 -7.7354 -6.9608 -6.9608 -4.3288 -4.3288 -4.2399 -4.2399 -4.1631 -4.1631 -2.5588 -2.5588 -2.4691 -2.4691 -2.0275 -2.0275 -1.7706 -1.7706 -1.5792 -1.5792 -0.5798 -0.5798 -0.4636 -0.4636 -0.2281 -0.2281 -0.1111 -0.1111 0.0359 0.0359 0.1274 0.1274 0.7804 0.7804 0.9248 0.9248 0.9835 0.9835 11.1180 11.1180 12.3045 12.3045 13.0327 13.0327 13.1749 13.1749 13.7027 13.7027 13.9213 13.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4560 0.3262 ( 4066 PWs) bands (ev): -24.2685 -24.2685 -22.7758 -22.7758 -20.6500 -20.6500 -20.6056 -20.6056 -20.5343 -20.5343 -19.6618 -19.6618 -19.6188 -19.6188 -7.9863 -7.9863 -7.7355 -7.7355 -7.7202 -7.7202 -6.9428 -6.9428 -4.3701 -4.3701 -4.2505 -4.2505 -4.1611 -4.1611 -2.5660 -2.5660 -2.3896 -2.3896 -2.0495 -2.0495 -1.7312 -1.7312 -1.5907 -1.5907 -0.5979 -0.5979 -0.4271 -0.4271 -0.1696 -0.1696 -0.1343 -0.1343 -0.0873 -0.0873 0.0782 0.0782 0.8460 0.8460 0.9080 0.9080 0.9719 0.9719 11.4035 11.4035 12.5599 12.5599 13.1541 13.1541 13.2695 13.2695 13.3911 13.3911 13.4621 13.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4560 0.5302 ( 4090 PWs) bands (ev): -24.2654 -24.2654 -22.7537 -22.7537 -20.6554 -20.6554 -20.5682 -20.5682 -20.5647 -20.5647 -19.6665 -19.6665 -19.6664 -19.6664 -7.9915 -7.9915 -7.7486 -7.7486 -7.7059 -7.7059 -6.9108 -6.9108 -4.4171 -4.4171 -4.1366 -4.1366 -4.1346 -4.1346 -2.5359 -2.5359 -2.1619 -2.1619 -2.1331 -2.1331 -1.6963 -1.6963 -1.6794 -1.6794 -0.6232 -0.6232 -0.5859 -0.5859 -0.3817 -0.3817 -0.0745 -0.0745 -0.0566 -0.0566 0.1814 0.1814 0.8055 0.8055 0.9252 0.9252 0.9486 0.9486 11.5210 11.5210 13.0364 13.0364 13.0834 13.0834 13.0878 13.0878 13.6758 13.6758 13.6863 13.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4560-0.2859 ( 4098 PWs) bands (ev): -24.2648 -24.2648 -22.7583 -22.7583 -20.6506 -20.6506 -20.5650 -20.5650 -20.5593 -20.5593 -19.6748 -19.6748 -19.6662 -19.6662 -8.0095 -8.0095 -7.7720 -7.7720 -7.7081 -7.7081 -6.9116 -6.9116 -4.3644 -4.3644 -4.1237 -4.1237 -4.0951 -4.0951 -2.4689 -2.4689 -2.1825 -2.1825 -2.1504 -2.1504 -1.7510 -1.7510 -1.6985 -1.6985 -0.6427 -0.6427 -0.5791 -0.5791 -0.4017 -0.4017 -0.0745 -0.0745 -0.0546 -0.0546 0.2358 0.2358 0.7715 0.7715 0.9143 0.9143 0.9392 0.9392 11.2857 11.2857 12.9666 12.9666 13.0219 13.0219 13.3957 13.3957 13.5678 13.5678 13.8802 13.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4560-0.0819 ( 4083 PWs) bands (ev): -24.2675 -24.2675 -22.7832 -22.7832 -20.6443 -20.6443 -20.5960 -20.5960 -20.5290 -20.5290 -19.6615 -19.6615 -19.6314 -19.6314 -8.0114 -8.0114 -7.7770 -7.7770 -7.7248 -7.7248 -6.9430 -6.9430 -4.2939 -4.2939 -4.1892 -4.1892 -4.1390 -4.1390 -2.4490 -2.4490 -2.3641 -2.3641 -2.0800 -2.0800 -1.8092 -1.8092 -1.7112 -1.7112 -0.5679 -0.5679 -0.4786 -0.4786 -0.1723 -0.1723 -0.1361 -0.1361 -0.0750 -0.0750 0.1365 0.1365 0.8231 0.8231 0.8761 0.8761 0.9568 0.9568 11.0748 11.0748 12.5297 12.5297 13.0534 13.0534 13.2411 13.2411 13.7465 13.7465 13.8887 13.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3509-0.0000 ( 4079 PWs) bands (ev): -24.2715 -24.2715 -22.7906 -22.7906 -20.6479 -20.6479 -20.6200 -20.6200 -20.5057 -20.5057 -19.6646 -19.6646 -19.5985 -19.5985 -8.0025 -8.0025 -7.7697 -7.7697 -7.7213 -7.7213 -6.9469 -6.9469 -4.3458 -4.3458 -4.2515 -4.2515 -4.1042 -4.1042 -2.5953 -2.5953 -2.4919 -2.4919 -2.0293 -2.0293 -1.8022 -1.8022 -1.5623 -1.5623 -0.6321 -0.6321 -0.4084 -0.4084 -0.2043 -0.2043 -0.0986 -0.0986 0.0537 0.0537 0.1420 0.1420 0.7657 0.7657 0.9152 0.9152 0.9810 0.9810 10.9721 10.9721 12.5804 12.5804 12.7892 12.7892 13.4132 13.4132 13.5276 13.5276 13.7196 13.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3509 0.2040 ( 4099 PWs) bands (ev): -24.2690 -24.2690 -22.7785 -22.7785 -20.6471 -20.6471 -20.6002 -20.6002 -20.5276 -20.5276 -19.6678 -19.6678 -19.6241 -19.6241 -8.0026 -8.0026 -7.7677 -7.7677 -7.7209 -7.7209 -6.9342 -6.9342 -4.3246 -4.3246 -4.2307 -4.2307 -4.1108 -4.1108 -2.5235 -2.5235 -2.3984 -2.3984 -2.0641 -2.0641 -1.7930 -1.7930 -1.6392 -1.6392 -0.6317 -0.6317 -0.4071 -0.4071 -0.1639 -0.1639 -0.1281 -0.1281 -0.0726 -0.0726 0.1304 0.1304 0.8225 0.8225 0.8786 0.8786 0.9637 0.9637 11.1101 11.1101 12.7653 12.7653 12.8945 12.8945 13.3651 13.3651 13.4570 13.4570 13.6803 13.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3509 0.4080 ( 4098 PWs) bands (ev): -24.2648 -24.2648 -22.7583 -22.7583 -20.6506 -20.6506 -20.5650 -20.5650 -20.5593 -20.5593 -19.6749 -19.6749 -19.6661 -19.6661 -8.0095 -8.0095 -7.7720 -7.7720 -7.7081 -7.7081 -6.9116 -6.9116 -4.3644 -4.3644 -4.1237 -4.1237 -4.0951 -4.0951 -2.4689 -2.4689 -2.1825 -2.1825 -2.1504 -2.1504 -1.7511 -1.7511 -1.6985 -1.6985 -0.6427 -0.6427 -0.5791 -0.5791 -0.4017 -0.4017 -0.0745 -0.0745 -0.0546 -0.0546 0.2358 0.2358 0.7715 0.7715 0.9144 0.9144 0.9392 0.9392 11.2857 11.2857 12.9666 12.9666 13.0219 13.0219 13.3957 13.3957 13.5678 13.5678 13.8802 13.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3509-0.4080 ( 4098 PWs) bands (ev): -24.2648 -24.2648 -22.7583 -22.7583 -20.6506 -20.6506 -20.5650 -20.5650 -20.5593 -20.5593 -19.6749 -19.6749 -19.6661 -19.6661 -8.0095 -8.0095 -7.7720 -7.7720 -7.7081 -7.7081 -6.9116 -6.9116 -4.3644 -4.3644 -4.1237 -4.1237 -4.0951 -4.0951 -2.4689 -2.4689 -2.1825 -2.1825 -2.1504 -2.1504 -1.7511 -1.7511 -1.6985 -1.6985 -0.6427 -0.6427 -0.5791 -0.5791 -0.4017 -0.4017 -0.0745 -0.0745 -0.0546 -0.0546 0.2358 0.2358 0.7715 0.7715 0.9144 0.9144 0.9392 0.9392 11.2857 11.2857 12.9666 12.9666 13.0219 13.0219 13.3957 13.3957 13.5678 13.5678 13.8802 13.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3509-0.2040 ( 4099 PWs) bands (ev): -24.2690 -24.2690 -22.7785 -22.7785 -20.6473 -20.6473 -20.5986 -20.5986 -20.5291 -20.5291 -19.6690 -19.6690 -19.6227 -19.6227 -8.0032 -8.0032 -7.7686 -7.7686 -7.7199 -7.7199 -6.9338 -6.9338 -4.3212 -4.3212 -4.2425 -4.2425 -4.1022 -4.1022 -2.5173 -2.5173 -2.3948 -2.3948 -2.0555 -2.0555 -1.8190 -1.8190 -1.6366 -1.6366 -0.6320 -0.6320 -0.4072 -0.4072 -0.1524 -0.1524 -0.1421 -0.1421 -0.0663 -0.0663 0.1320 0.1320 0.8207 0.8207 0.8878 0.8878 0.9567 0.9567 11.1100 11.1100 12.7546 12.7546 12.8430 12.8430 13.4187 13.4187 13.5505 13.5505 13.6480 13.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1492 0.0305 ( 4080 PWs) bands (ev): -24.2755 -24.2755 -22.8177 -22.8177 -20.6409 -20.6409 -20.5843 -20.5843 -20.5176 -20.5176 -19.6426 -19.6426 -19.5959 -19.5959 -8.0482 -8.0482 -7.8174 -7.8174 -7.7109 -7.7109 -6.8758 -6.8758 -4.3375 -4.3375 -4.2856 -4.2856 -4.2201 -4.2201 -2.5871 -2.5871 -2.4152 -2.4152 -2.1267 -2.1267 -1.7572 -1.7572 -1.5825 -1.5825 -0.5390 -0.5390 -0.3163 -0.3163 -0.2180 -0.2180 -0.1510 -0.1510 -0.0266 -0.0266 0.1827 0.1827 0.7651 0.7651 0.9375 0.9375 1.0229 1.0229 10.6221 10.6221 12.3411 12.3411 12.6900 12.6900 13.2663 13.2663 13.4863 13.4863 13.6998 13.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1492 0.2345 ( 4083 PWs) bands (ev): -24.2715 -24.2715 -22.8077 -22.8077 -20.6390 -20.6390 -20.5730 -20.5730 -20.5379 -20.5379 -19.6403 -19.6403 -19.6189 -19.6189 -8.0329 -8.0329 -7.8084 -7.8084 -7.7255 -7.7255 -6.9064 -6.9064 -4.2750 -4.2750 -4.2571 -4.2571 -4.2064 -4.2064 -2.4595 -2.4595 -2.3684 -2.3684 -2.1463 -2.1463 -1.7829 -1.7829 -1.7032 -1.7032 -0.5608 -0.5608 -0.2566 -0.2566 -0.1934 -0.1934 -0.1552 -0.1552 -0.0144 -0.0144 0.0191 0.0191 0.8096 0.8096 0.9293 0.9293 0.9698 0.9698 10.8204 10.8204 12.2333 12.2333 12.8102 12.8102 13.3875 13.3875 13.5207 13.5207 13.9922 13.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1492 0.4386 ( 4083 PWs) bands (ev): -24.2675 -24.2675 -22.7832 -22.7832 -20.6443 -20.6443 -20.5960 -20.5960 -20.5290 -20.5290 -19.6614 -19.6614 -19.6315 -19.6315 -8.0114 -8.0114 -7.7770 -7.7770 -7.7248 -7.7248 -6.9430 -6.9430 -4.2940 -4.2940 -4.1893 -4.1893 -4.1390 -4.1390 -2.4489 -2.4489 -2.3642 -2.3642 -2.0799 -2.0799 -1.8091 -1.8091 -1.7112 -1.7112 -0.5679 -0.5679 -0.4786 -0.4786 -0.1723 -0.1723 -0.1361 -0.1361 -0.0750 -0.0750 0.1365 0.1365 0.8231 0.8231 0.8761 0.8761 0.9568 0.9568 11.0748 11.0748 12.5297 12.5297 13.0534 13.0534 13.2411 13.2411 13.7465 13.7465 13.8887 13.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1492-0.3775 ( 4099 PWs) bands (ev): -24.2690 -24.2690 -22.7785 -22.7785 -20.6471 -20.6471 -20.6002 -20.6002 -20.5276 -20.5276 -19.6677 -19.6677 -19.6241 -19.6241 -8.0026 -8.0026 -7.7677 -7.7677 -7.7209 -7.7209 -6.9342 -6.9342 -4.3246 -4.3246 -4.2307 -4.2307 -4.1107 -4.1107 -2.5234 -2.5234 -2.3985 -2.3985 -2.0640 -2.0640 -1.7929 -1.7929 -1.6393 -1.6393 -0.6316 -0.6316 -0.4071 -0.4071 -0.1638 -0.1638 -0.1281 -0.1281 -0.0727 -0.0727 0.1304 0.1304 0.8225 0.8225 0.8786 0.8786 0.9637 0.9637 11.1101 11.1101 12.7653 12.7653 12.8945 12.8945 13.3651 13.3651 13.4570 13.4570 13.6803 13.6803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1492-0.1735 ( 4097 PWs) bands (ev): -24.2739 -24.2739 -22.8001 -22.8001 -20.6389 -20.6389 -20.5872 -20.5872 -20.5330 -20.5330 -19.6528 -19.6528 -19.6046 -19.6046 -8.0261 -8.0261 -7.7986 -7.7986 -7.7064 -7.7064 -6.8915 -6.8915 -4.3219 -4.3219 -4.3072 -4.3072 -4.1782 -4.1782 -2.5172 -2.5172 -2.4748 -2.4748 -2.1238 -2.1238 -1.7631 -1.7631 -1.6215 -1.6215 -0.5133 -0.5133 -0.2710 -0.2710 -0.2220 -0.2220 -0.1231 -0.1231 0.0066 0.0066 0.0262 0.0262 0.8275 0.8275 0.9123 0.9123 0.9828 0.9828 10.8023 10.8023 12.6289 12.6289 12.9039 12.9039 13.0371 13.0371 13.4229 13.4229 13.5699 13.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.5424 ev ! total energy = -365.72320795 Ry Harris-Foulkes estimate = -365.72320796 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.93352510 Ry hartree contribution = 126.03814887 Ry xc contribution = -73.98997843 Ry ewald contribution = -226.83785329 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KPF6.save init_run : 3.32s CPU 3.51s WALL ( 1 calls) electrons : 87.49s CPU 89.06s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.77s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 76.48s CPU 77.80s WALL ( 8 calls) sum_band : 10.37s CPU 10.50s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.62s CPU 0.64s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 1071 calls) cegterg : 74.55s CPU 75.44s WALL ( 504 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.39s WALL ( 504 calls) addusdens : 0.49s CPU 0.50s WALL ( 8 calls) Called by *egterg: h_psi : 46.61s CPU 47.15s WALL ( 2412 calls) s_psi : 2.26s CPU 2.33s WALL ( 2412 calls) g_psi : 0.07s CPU 0.09s WALL ( 1845 calls) cdiaghg : 21.36s CPU 21.66s WALL ( 2349 calls) cegterg:over : 2.38s CPU 2.31s WALL ( 1845 calls) cegterg:upda : 1.82s CPU 1.94s WALL ( 1845 calls) cegterg:last : 0.57s CPU 0.59s WALL ( 504 calls) cdiaghg:chol : 1.22s CPU 1.27s WALL ( 2349 calls) cdiaghg:inve : 0.76s CPU 0.86s WALL ( 2349 calls) cdiaghg:para : 1.54s CPU 1.47s WALL ( 4698 calls) Called by h_psi: h_psi:vloc : 40.94s CPU 41.46s WALL ( 2412 calls) h_psi:vnl : 5.54s CPU 5.55s WALL ( 2412 calls) add_vuspsi : 2.66s CPU 2.67s WALL ( 2412 calls) General routines calbec : 3.71s CPU 3.72s WALL ( 2916 calls) fft : 0.12s CPU 0.13s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 45.06s CPU 45.81s WALL ( 458136 calls) interpolate : 0.03s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 15.00s CPU 15.11s WALL ( 458467 calls) PWSCF : 1m36.30s CPU 1m40.84s WALL This run was terminated on: 18: 2:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=