Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 3 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 62 39 11 2226 1112 173 Max 63 40 12 2232 1127 177 Sum 2251 1431 419 80223 40329 6299 bravais-lattice index = 14 lattice parameter (alat) = 9.5119 a.u. unit-cell volume = 842.8290 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 9.511894 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.112573 celldm(5)= -0.112573 celldm(6)= -0.112573 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.112573 0.993643 0.000000 ) a(3) = ( -0.112573 -0.126047 0.985616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.113293 0.128704 ) b(2) = ( 0.000000 1.006397 0.128704 ) b(3) = ( 0.000000 0.000000 1.014594 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) F 7.00 18.99840 F( 1.00) As 5.00 74.92160 As( 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 0.2029187), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4058374), wk = 0.0160000 k( 4) = ( 0.0000000 0.2012794 0.0257409), wk = 0.0160000 k( 5) = ( 0.0000000 0.2012794 0.2286596), wk = 0.0160000 k( 6) = ( 0.0000000 0.2012794 0.4315783), wk = 0.0160000 k( 7) = ( 0.0000000 0.2012794 -0.3800966), wk = 0.0160000 k( 8) = ( 0.0000000 0.2012794 -0.1771778), wk = 0.0160000 k( 9) = ( 0.0000000 0.4025589 0.0514818), wk = 0.0160000 k( 10) = ( 0.0000000 0.4025589 0.2544005), wk = 0.0160000 k( 11) = ( 0.0000000 0.4025589 0.4573192), wk = 0.0160000 k( 12) = ( 0.0000000 0.4025589 -0.3543557), wk = 0.0160000 k( 13) = ( 0.0000000 0.4025589 -0.1514370), wk = 0.0160000 k( 14) = ( 0.2000000 0.0226586 0.0257409), wk = 0.0160000 k( 15) = ( 0.2000000 0.0226586 0.2286596), wk = 0.0160000 k( 16) = ( 0.2000000 0.0226586 0.4315783), wk = 0.0160000 k( 17) = ( 0.2000000 0.0226586 -0.3800966), wk = 0.0160000 k( 18) = ( 0.2000000 0.0226586 -0.1771778), wk = 0.0160000 k( 19) = ( 0.2000000 0.2239381 0.0514818), wk = 0.0160000 k( 20) = ( 0.2000000 0.2239381 0.2544005), wk = 0.0160000 k( 21) = ( 0.2000000 0.2239381 0.4573192), wk = 0.0160000 k( 22) = ( 0.2000000 0.2239381 -0.3543557), wk = 0.0160000 k( 23) = ( 0.2000000 0.2239381 -0.1514370), wk = 0.0160000 k( 24) = ( 0.2000000 0.4252175 0.0772226), wk = 0.0160000 k( 25) = ( 0.2000000 0.4252175 0.2801414), wk = 0.0160000 k( 26) = ( 0.2000000 0.4252175 0.4830601), wk = 0.0160000 k( 27) = ( 0.2000000 0.4252175 -0.3286148), wk = 0.0160000 k( 28) = ( 0.2000000 0.4252175 -0.1256961), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3799003 -0.0257409), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3799003 0.1771778), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3799003 0.3800966), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3799003 -0.4315783), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3799003 -0.2286596), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1786208 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1786208 0.2029187), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1786208 0.4058374), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1786208 -0.4058374), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1786208 -0.2029187), wk = 0.0160000 k( 39) = ( 0.4000000 0.0453172 0.0514818), wk = 0.0160000 k( 40) = ( 0.4000000 0.0453172 0.2544005), wk = 0.0160000 k( 41) = ( 0.4000000 0.0453172 0.4573192), wk = 0.0160000 k( 42) = ( 0.4000000 0.0453172 -0.3543557), wk = 0.0160000 k( 43) = ( 0.4000000 0.0453172 -0.1514370), wk = 0.0160000 k( 44) = ( 0.4000000 0.2465967 0.0772226), wk = 0.0160000 k( 45) = ( 0.4000000 0.2465967 0.2801414), wk = 0.0160000 k( 46) = ( 0.4000000 0.2465967 0.4830601), wk = 0.0160000 k( 47) = ( 0.4000000 0.2465967 -0.3286148), wk = 0.0160000 k( 48) = ( 0.4000000 0.2465967 -0.1256961), wk = 0.0160000 k( 49) = ( 0.4000000 0.4478761 0.1029635), wk = 0.0160000 k( 50) = ( 0.4000000 0.4478761 0.3058822), wk = 0.0160000 k( 51) = ( 0.4000000 0.4478761 0.5088009), wk = 0.0160000 k( 52) = ( 0.4000000 0.4478761 -0.3028739), wk = 0.0160000 k( 53) = ( 0.4000000 0.4478761 -0.0999552), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3572417 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3572417 0.2029187), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3572417 0.4058374), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3572417 -0.4058374), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3572417 -0.2029187), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1559622 0.0257409), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1559622 0.2286596), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1559622 0.4315783), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1559622 -0.3800966), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1559622 -0.1771778), 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: 80223 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 40329 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 298, 72) NL pseudopotentials 0.30 Mb ( 149, 132) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2231) G-vector shells 0.01 Mb ( 1780) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 298, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.29 Mb ( 132, 2, 72) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.99779, renormalised to 60.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 52.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 15.3 secs total energy = -428.92879550 Ry Harris-Foulkes estimate = -429.72875070 Ry estimated scf accuracy < 1.05522286 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.0 secs total energy = -429.20904830 Ry Harris-Foulkes estimate = -429.64445848 Ry estimated scf accuracy < 0.85709553 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 36.6 secs total energy = -429.38812726 Ry Harris-Foulkes estimate = -429.38918865 Ry estimated scf accuracy < 0.00441241 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 6.0 total cpu time spent up to now is 53.7 secs total energy = -429.38976181 Ry Harris-Foulkes estimate = -429.38992441 Ry estimated scf accuracy < 0.00032076 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-07, avg # of iterations = 3.5 total cpu time spent up to now is 65.2 secs total energy = -429.38981936 Ry Harris-Foulkes estimate = -429.38982009 Ry estimated scf accuracy < 0.00001659 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 74.8 secs total energy = -429.38982197 Ry Harris-Foulkes estimate = -429.38982136 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.2 total cpu time spent up to now is 84.9 secs total energy = -429.38982207 Ry Harris-Foulkes estimate = -429.38982212 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 94.9 secs total energy = -429.38982209 Ry Harris-Foulkes estimate = -429.38982210 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5039 PWs) bands (ev): -22.2293 -22.2293 -20.4675 -20.4675 -20.4135 -20.4135 -20.4012 -20.4012 -19.6643 -19.6643 -19.6642 -19.6642 -8.0438 -8.0438 -7.5886 -7.5886 -7.5864 -7.5864 -5.4336 -5.4336 -5.4194 -5.4194 -5.4031 -5.4031 -4.1736 -4.1736 -4.0905 -4.0905 -4.0804 -4.0804 -2.1304 -2.1304 -2.1284 -2.1284 -1.8371 -1.8371 -1.3705 -1.3705 -1.3415 -1.3415 -0.7121 -0.7121 -0.7004 -0.7004 -0.6079 -0.6079 -0.4586 -0.4586 -0.1382 -0.1382 -0.1247 -0.1247 -0.1080 -0.1080 0.1996 0.1996 0.2223 0.2223 0.6153 0.6153 7.4007 7.4007 7.7593 7.7593 9.3535 9.3535 9.6957 9.6957 12.6592 12.6592 13.1684 13.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029 ( 5026 PWs) bands (ev): -22.2169 -22.2169 -20.4791 -20.4791 -20.4203 -20.4203 -20.3981 -20.3981 -19.6717 -19.6717 -19.6611 -19.6611 -7.9922 -7.9922 -7.5933 -7.5933 -7.5871 -7.5871 -5.4439 -5.4439 -5.4207 -5.4207 -5.4134 -5.4134 -4.1818 -4.1818 -4.0951 -4.0951 -4.0564 -4.0564 -2.1411 -2.1411 -2.0387 -2.0387 -1.9075 -1.9075 -1.4468 -1.4468 -1.3570 -1.3570 -1.0242 -1.0242 -0.6521 -0.6521 -0.5764 -0.5764 -0.4517 -0.4517 -0.2901 -0.2901 -0.1263 -0.1263 0.1851 0.1851 0.2548 0.2548 0.3049 0.3049 0.7199 0.7199 6.9486 6.9486 7.9597 7.9597 9.3318 9.3318 9.7299 9.7299 12.5744 12.5744 12.9937 12.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4058 ( 5047 PWs) bands (ev): -22.1963 -22.1963 -20.5066 -20.5066 -20.4286 -20.4286 -20.3866 -20.3866 -19.6841 -19.6841 -19.6564 -19.6564 -7.9018 -7.9018 -7.6052 -7.6052 -7.5881 -7.5881 -5.4706 -5.4706 -5.4327 -5.4327 -5.4106 -5.4106 -4.2173 -4.2173 -4.0958 -4.0958 -4.0014 -4.0014 -2.1963 -2.1963 -2.0259 -2.0259 -1.8197 -1.8197 -1.5191 -1.5191 -1.4178 -1.4178 -1.3548 -1.3548 -0.6097 -0.6097 -0.5435 -0.5435 -0.4102 -0.4102 -0.3190 -0.3190 -0.1234 -0.1234 0.1482 0.1482 0.3154 0.3154 0.4115 0.4115 1.0433 1.0433 6.4221 6.4221 8.0974 8.0974 9.3239 9.3239 9.8771 9.8771 12.2357 12.2357 12.6951 12.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.0257 ( 5026 PWs) bands (ev): -22.2169 -22.2169 -20.4791 -20.4791 -20.4203 -20.4203 -20.3981 -20.3981 -19.6716 -19.6716 -19.6611 -19.6611 -7.9922 -7.9922 -7.5933 -7.5933 -7.5871 -7.5871 -5.4439 -5.4439 -5.4207 -5.4207 -5.4134 -5.4134 -4.1818 -4.1818 -4.0951 -4.0951 -4.0564 -4.0564 -2.1411 -2.1411 -2.0387 -2.0387 -1.9075 -1.9075 -1.4468 -1.4468 -1.3570 -1.3570 -1.0242 -1.0242 -0.6521 -0.6521 -0.5764 -0.5764 -0.4517 -0.4517 -0.2900 -0.2900 -0.1263 -0.1263 0.1851 0.1851 0.2548 0.2548 0.3049 0.3049 0.7199 0.7199 6.9486 6.9486 7.9597 7.9597 9.3318 9.3318 9.7299 9.7299 12.5744 12.5744 12.9937 12.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.2287 ( 5033 PWs) bands (ev): -22.2041 -22.2041 -20.4881 -20.4881 -20.4253 -20.4253 -20.4005 -20.4005 -19.6725 -19.6725 -19.6637 -19.6637 -7.9555 -7.9555 -7.5979 -7.5979 -7.5707 -7.5707 -5.4540 -5.4540 -5.4142 -5.4142 -5.4035 -5.4035 -4.1902 -4.1902 -4.1003 -4.1003 -4.0749 -4.0749 -2.1075 -2.1075 -2.0235 -2.0235 -1.9874 -1.9874 -1.5496 -1.5496 -1.3657 -1.3657 -1.0738 -1.0738 -0.6124 -0.6124 -0.5492 -0.5492 -0.4213 -0.4213 -0.3302 -0.3302 -0.1964 -0.1964 0.1811 0.1811 0.2804 0.2804 0.3658 0.3658 0.9116 0.9116 6.9204 6.9204 7.8917 7.8917 9.0961 9.0961 9.5763 9.5763 12.4917 12.4917 13.2148 13.2148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.4316 ( 5028 PWs) bands (ev): -22.1847 -22.1847 -20.5084 -20.5084 -20.4340 -20.4340 -20.3905 -20.3905 -19.6871 -19.6871 -19.6609 -19.6609 -7.8969 -7.8969 -7.6029 -7.6029 -7.5599 -7.5599 -5.4585 -5.4585 -5.4185 -5.4185 -5.3977 -5.3977 -4.2240 -4.2240 -4.1208 -4.1208 -4.0243 -4.0243 -2.2131 -2.2131 -2.1382 -2.1382 -1.8306 -1.8306 -1.5792 -1.5792 -1.3666 -1.3666 -1.1523 -1.1523 -0.6004 -0.6004 -0.5382 -0.5382 -0.4294 -0.4294 -0.3332 -0.3332 -0.2119 -0.2119 0.1673 0.1673 0.3076 0.3076 0.3916 0.3916 1.0976 1.0976 6.6722 6.6722 7.9353 7.9353 8.9957 8.9957 9.6076 9.6076 12.3773 12.3773 13.2602 13.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.3801 ( 5048 PWs) bands (ev): -22.1858 -22.1858 -20.5059 -20.5059 -20.4340 -20.4340 -20.3884 -20.3884 -19.6907 -19.6907 -19.6607 -19.6607 -7.8958 -7.8958 -7.6043 -7.6043 -7.5698 -7.5698 -5.4527 -5.4527 -5.4255 -5.4255 -5.4061 -5.4061 -4.2249 -4.2249 -4.1092 -4.1092 -4.0003 -4.0003 -2.2619 -2.2619 -2.1195 -2.1195 -1.7689 -1.7689 -1.5882 -1.5882 -1.3994 -1.3994 -1.0777 -1.0777 -0.6231 -0.6231 -0.5490 -0.5490 -0.4538 -0.4538 -0.3221 -0.3221 -0.2085 -0.2085 0.1753 0.1753 0.3102 0.3102 0.3937 0.3937 1.0215 1.0215 6.6036 6.6036 7.9745 7.9745 9.1588 9.1588 9.6693 9.6693 12.5887 12.5887 13.0367 13.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.1772 ( 5042 PWs) bands (ev): -22.2059 -22.2059 -20.4845 -20.4845 -20.4250 -20.4250 -20.3970 -20.3970 -19.6786 -19.6786 -19.6631 -19.6631 -7.9557 -7.9557 -7.6022 -7.6022 -7.5821 -7.5821 -5.4437 -5.4437 -5.4288 -5.4288 -5.4132 -5.4132 -4.1831 -4.1831 -4.0971 -4.0971 -4.0387 -4.0387 -2.1034 -2.1034 -2.0750 -2.0750 -1.9436 -1.9436 -1.5244 -1.5244 -1.4244 -1.4244 -0.8160 -0.8160 -0.6567 -0.6567 -0.5785 -0.5785 -0.4584 -0.4584 -0.3900 -0.3900 -0.1934 -0.1934 0.2058 0.2058 0.2673 0.2673 0.3696 0.3696 0.7807 0.7807 6.8077 6.8077 7.9518 7.9518 9.3278 9.3278 9.7645 9.7645 12.6675 12.6675 13.1018 13.1018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.0515 ( 5047 PWs) bands (ev): -22.1963 -22.1963 -20.5066 -20.5066 -20.4286 -20.4286 -20.3865 -20.3865 -19.6841 -19.6841 -19.6565 -19.6565 -7.9018 -7.9018 -7.6052 -7.6052 -7.5881 -7.5881 -5.4706 -5.4706 -5.4327 -5.4327 -5.4106 -5.4106 -4.2173 -4.2173 -4.0958 -4.0958 -4.0014 -4.0014 -2.1963 -2.1963 -2.0259 -2.0259 -1.8197 -1.8197 -1.5191 -1.5191 -1.4178 -1.4178 -1.3548 -1.3548 -0.6096 -0.6096 -0.5435 -0.5435 -0.4102 -0.4102 -0.3190 -0.3190 -0.1234 -0.1234 0.1483 0.1483 0.3154 0.3154 0.4115 0.4115 1.0432 1.0432 6.4221 6.4221 8.0974 8.0974 9.3239 9.3239 9.8771 9.8771 12.2357 12.2357 12.6951 12.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.2544 ( 5028 PWs) bands (ev): -22.1847 -22.1847 -20.5077 -20.5077 -20.4365 -20.4365 -20.3887 -20.3887 -19.6867 -19.6867 -19.6612 -19.6612 -7.8969 -7.8969 -7.6026 -7.6026 -7.5601 -7.5601 -5.4599 -5.4599 -5.4143 -5.4143 -5.4004 -5.4004 -4.2123 -4.2123 -4.1299 -4.1299 -4.0290 -4.0290 -2.2351 -2.2351 -2.0955 -2.0955 -1.7922 -1.7922 -1.6643 -1.6643 -1.3778 -1.3778 -1.1116 -1.1116 -0.5772 -0.5772 -0.5107 -0.5107 -0.4843 -0.4843 -0.3287 -0.3287 -0.2115 -0.2115 0.1449 0.1449 0.3343 0.3343 0.3885 0.3885 1.0944 1.0944 6.6621 6.6621 7.9541 7.9541 9.0341 9.0341 9.5430 9.5430 12.6121 12.6121 12.9225 12.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.4573 ( 5042 PWs) bands (ev): -22.1666 -22.1666 -20.5147 -20.5147 -20.4492 -20.4492 -20.3818 -20.3818 -19.7009 -19.7009 -19.6635 -19.6635 -7.8891 -7.8891 -7.6005 -7.6005 -7.5227 -7.5227 -5.4390 -5.4390 -5.4016 -5.4016 -5.3764 -5.3764 -4.2678 -4.2678 -4.1454 -4.1454 -4.0049 -4.0049 -2.5027 -2.5027 -2.0627 -2.0627 -1.6952 -1.6952 -1.5397 -1.5397 -1.3461 -1.3461 -0.9480 -0.9480 -0.7946 -0.7946 -0.5639 -0.5639 -0.4169 -0.4169 -0.3232 -0.3232 -0.2390 -0.2390 0.1052 0.1052 0.3439 0.3439 0.3840 0.3840 1.1130 1.1130 7.1071 7.1071 7.6341 7.6341 8.6255 8.6255 9.4350 9.4350 12.8618 12.8618 13.4262 13.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.3544 ( 5050 PWs) bands (ev): -22.1673 -22.1673 -20.5132 -20.5132 -20.4492 -20.4492 -20.3804 -20.3804 -19.7034 -19.7034 -19.6633 -19.6633 -7.8884 -7.8884 -7.6005 -7.6005 -7.5296 -7.5296 -5.4327 -5.4327 -5.4068 -5.4068 -5.3846 -5.3846 -4.2629 -4.2629 -4.1453 -4.1453 -3.9853 -3.9853 -2.5254 -2.5254 -2.0486 -2.0486 -1.6822 -1.6822 -1.5037 -1.5037 -1.3541 -1.3541 -0.9159 -0.9159 -0.8447 -0.8447 -0.5714 -0.5714 -0.4331 -0.4331 -0.3181 -0.3181 -0.2298 -0.2298 0.1154 0.1154 0.3413 0.3413 0.3797 0.3797 1.0790 1.0790 6.9893 6.9893 7.7202 7.7202 8.7359 8.7359 9.4642 9.4642 13.0702 13.0702 13.2366 13.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.1514 ( 5048 PWs) bands (ev): -22.1858 -22.1858 -20.5056 -20.5056 -20.4363 -20.4363 -20.3863 -20.3863 -19.6902 -19.6902 -19.6613 -19.6613 -7.8957 -7.8957 -7.6043 -7.6043 -7.5698 -7.5698 -5.4515 -5.4515 -5.4224 -5.4224 -5.4099 -5.4099 -4.2054 -4.2054 -4.1291 -4.1291 -4.0067 -4.0067 -2.2664 -2.2664 -2.0904 -2.0904 -1.7780 -1.7780 -1.5671 -1.5671 -1.4176 -1.4176 -1.0890 -1.0890 -0.5933 -0.5933 -0.5357 -0.5357 -0.5098 -0.5098 -0.3146 -0.3146 -0.2177 -0.2177 0.1625 0.1625 0.3279 0.3279 0.3935 0.3935 1.0325 1.0325 6.5968 6.5968 7.9720 7.9720 9.1885 9.1885 9.6509 9.6509 12.6453 12.6453 13.0273 13.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0227 0.0257 ( 5026 PWs) bands (ev): -22.2169 -22.2169 -20.4791 -20.4791 -20.4203 -20.4203 -20.3981 -20.3981 -19.6717 -19.6717 -19.6611 -19.6611 -7.9922 -7.9922 -7.5933 -7.5933 -7.5871 -7.5871 -5.4439 -5.4439 -5.4207 -5.4207 -5.4134 -5.4134 -4.1818 -4.1818 -4.0951 -4.0951 -4.0564 -4.0564 -2.1411 -2.1411 -2.0387 -2.0387 -1.9075 -1.9075 -1.4468 -1.4468 -1.3570 -1.3570 -1.0242 -1.0242 -0.6521 -0.6521 -0.5764 -0.5764 -0.4517 -0.4517 -0.2900 -0.2900 -0.1263 -0.1263 0.1851 0.1851 0.2548 0.2548 0.3050 0.3050 0.7199 0.7199 6.9486 6.9486 7.9597 7.9597 9.3318 9.3318 9.7299 9.7299 12.5744 12.5744 12.9937 12.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0227 0.2287 ( 5033 PWs) bands (ev): -22.2041 -22.2041 -20.4881 -20.4881 -20.4253 -20.4253 -20.4005 -20.4005 -19.6725 -19.6725 -19.6637 -19.6637 -7.9555 -7.9555 -7.5979 -7.5979 -7.5707 -7.5707 -5.4540 -5.4540 -5.4142 -5.4142 -5.4035 -5.4035 -4.1902 -4.1902 -4.1003 -4.1003 -4.0749 -4.0749 -2.1075 -2.1075 -2.0235 -2.0235 -1.9874 -1.9874 -1.5496 -1.5496 -1.3656 -1.3656 -1.0738 -1.0738 -0.6124 -0.6124 -0.5492 -0.5492 -0.4213 -0.4213 -0.3302 -0.3302 -0.1964 -0.1964 0.1811 0.1811 0.2804 0.2804 0.3658 0.3658 0.9116 0.9116 6.9204 6.9204 7.8917 7.8917 9.0961 9.0961 9.5763 9.5763 12.4917 12.4917 13.2149 13.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0227 0.4316 ( 5028 PWs) bands (ev): -22.1847 -22.1847 -20.5077 -20.5077 -20.4365 -20.4365 -20.3887 -20.3887 -19.6868 -19.6868 -19.6612 -19.6612 -7.8969 -7.8969 -7.6026 -7.6026 -7.5601 -7.5601 -5.4599 -5.4599 -5.4143 -5.4143 -5.4004 -5.4004 -4.2123 -4.2123 -4.1299 -4.1299 -4.0290 -4.0290 -2.2351 -2.2351 -2.0955 -2.0955 -1.7922 -1.7922 -1.6643 -1.6643 -1.3778 -1.3778 -1.1116 -1.1116 -0.5772 -0.5772 -0.5107 -0.5107 -0.4843 -0.4843 -0.3287 -0.3287 -0.2115 -0.2115 0.1449 0.1449 0.3343 0.3343 0.3885 0.3885 1.0944 1.0944 6.6621 6.6621 7.9541 7.9541 9.0341 9.0341 9.5430 9.5430 12.6121 12.6121 12.9225 12.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0227-0.3801 ( 5048 PWs) bands (ev): -22.1858 -22.1858 -20.5056 -20.5056 -20.4363 -20.4363 -20.3863 -20.3863 -19.6902 -19.6902 -19.6612 -19.6612 -7.8957 -7.8957 -7.6043 -7.6043 -7.5698 -7.5698 -5.4515 -5.4515 -5.4224 -5.4224 -5.4099 -5.4099 -4.2054 -4.2054 -4.1291 -4.1291 -4.0067 -4.0067 -2.2664 -2.2664 -2.0904 -2.0904 -1.7780 -1.7780 -1.5671 -1.5671 -1.4176 -1.4176 -1.0889 -1.0889 -0.5933 -0.5933 -0.5357 -0.5357 -0.5098 -0.5098 -0.3146 -0.3146 -0.2177 -0.2177 0.1625 0.1625 0.3279 0.3279 0.3935 0.3935 1.0325 1.0325 6.5968 6.5968 7.9720 7.9720 9.1885 9.1885 9.6509 9.6509 12.6453 12.6453 13.0273 13.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0227-0.1772 ( 5042 PWs) bands (ev): -22.2059 -22.2059 -20.4845 -20.4845 -20.4250 -20.4250 -20.3970 -20.3970 -19.6786 -19.6786 -19.6631 -19.6631 -7.9557 -7.9557 -7.6022 -7.6022 -7.5821 -7.5821 -5.4437 -5.4437 -5.4288 -5.4288 -5.4132 -5.4132 -4.1831 -4.1831 -4.0971 -4.0971 -4.0387 -4.0387 -2.1034 -2.1034 -2.0750 -2.0750 -1.9436 -1.9436 -1.5244 -1.5244 -1.4244 -1.4244 -0.8160 -0.8160 -0.6567 -0.6567 -0.5785 -0.5785 -0.4584 -0.4584 -0.3900 -0.3900 -0.1934 -0.1934 0.2058 0.2058 0.2673 0.2673 0.3696 0.3696 0.7807 0.7807 6.8077 6.8077 7.9518 7.9518 9.3278 9.3278 9.7645 9.7645 12.6675 12.6675 13.1018 13.1018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239 0.0515 ( 5033 PWs) bands (ev): -22.2041 -22.2041 -20.4881 -20.4881 -20.4253 -20.4253 -20.4005 -20.4005 -19.6725 -19.6725 -19.6637 -19.6637 -7.9555 -7.9555 -7.5979 -7.5979 -7.5707 -7.5707 -5.4540 -5.4540 -5.4142 -5.4142 -5.4035 -5.4035 -4.1902 -4.1902 -4.1003 -4.1003 -4.0749 -4.0749 -2.1075 -2.1075 -2.0235 -2.0235 -1.9874 -1.9874 -1.5496 -1.5496 -1.3657 -1.3657 -1.0738 -1.0738 -0.6124 -0.6124 -0.5492 -0.5492 -0.4213 -0.4213 -0.3302 -0.3302 -0.1964 -0.1964 0.1811 0.1811 0.2804 0.2804 0.3658 0.3658 0.9116 0.9116 6.9204 6.9204 7.8917 7.8917 9.0961 9.0961 9.5763 9.5763 12.4917 12.4917 13.2148 13.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239 0.2544 ( 5021 PWs) bands (ev): -22.1911 -22.1911 -20.4961 -20.4961 -20.4241 -20.4241 -20.4113 -20.4113 -19.6693 -19.6693 -19.6693 -19.6693 -7.9141 -7.9141 -7.5862 -7.5862 -7.5726 -7.5726 -5.4386 -5.4386 -5.4155 -5.4155 -5.4134 -5.4134 -4.2126 -4.2126 -4.1155 -4.1155 -4.1067 -4.1067 -2.2077 -2.2077 -2.0274 -2.0274 -2.0153 -2.0153 -1.3875 -1.3875 -1.3805 -1.3805 -1.0450 -1.0450 -0.5441 -0.5441 -0.5400 -0.5400 -0.4119 -0.4119 -0.3467 -0.3467 -0.3202 -0.3202 0.2531 0.2531 0.2809 0.2809 0.3178 0.3178 0.9423 0.9423 7.1351 7.1351 7.7544 7.7544 8.9765 8.9765 9.1393 9.1393 13.0099 13.0099 13.2948 13.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239 0.4573 ( 5033 PWs) bands (ev): -22.1728 -22.1728 -20.5112 -20.5112 -20.4346 -20.4346 -20.3997 -20.3997 -19.6874 -19.6874 -19.6667 -19.6667 -7.8634 -7.8634 -7.5956 -7.5956 -7.5616 -7.5616 -5.4502 -5.4502 -5.4177 -5.4177 -5.3961 -5.3961 -4.2460 -4.2460 -4.1600 -4.1600 -4.0370 -4.0370 -2.3429 -2.3429 -2.0619 -2.0619 -1.8062 -1.8062 -1.4933 -1.4933 -1.3809 -1.3809 -0.9762 -0.9762 -0.5829 -0.5829 -0.5392 -0.5392 -0.4656 -0.4656 -0.3391 -0.3391 -0.3242 -0.3242 0.2415 0.2415 0.2850 0.2850 0.3686 0.3686 0.9757 0.9757 6.9695 6.9695 7.8115 7.8115 8.8842 8.8842 9.2291 9.2291 12.8902 12.8902 13.1568 13.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239-0.3544 ( 5033 PWs) bands (ev): -22.1749 -22.1749 -20.5073 -20.5073 -20.4338 -20.4338 -20.3955 -20.3955 -19.6929 -19.6929 -19.6680 -19.6680 -7.8737 -7.8737 -7.6019 -7.6019 -7.5652 -7.5652 -5.4440 -5.4440 -5.4190 -5.4190 -5.4042 -5.4042 -4.2271 -4.2271 -4.1539 -4.1539 -3.9907 -3.9907 -2.3173 -2.3173 -2.0359 -2.0359 -1.8045 -1.8045 -1.5581 -1.5581 -1.4376 -1.4376 -0.8763 -0.8763 -0.6931 -0.6931 -0.5498 -0.5498 -0.4963 -0.4963 -0.3238 -0.3238 -0.2940 -0.2940 0.2444 0.2444 0.2833 0.2833 0.3690 0.3690 0.9944 0.9944 6.7611 6.7611 7.8848 7.8848 9.0627 9.0627 9.4659 9.4659 12.8379 12.8379 13.0515 13.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2239-0.1514 ( 5040 PWs) bands (ev): -22.1944 -22.1944 -20.4911 -20.4911 -20.4199 -20.4199 -20.4064 -20.4064 -19.6779 -19.6779 -19.6715 -19.6715 -7.9319 -7.9319 -7.6030 -7.6030 -7.5699 -7.5699 -5.4460 -5.4460 -5.4150 -5.4150 -5.4113 -5.4113 -4.1830 -4.1830 -4.1031 -4.1031 -4.0438 -4.0438 -2.1179 -2.1179 -1.9967 -1.9967 -1.9712 -1.9712 -1.5716 -1.5716 -1.5332 -1.5332 -0.9053 -0.9053 -0.5804 -0.5804 -0.5558 -0.5558 -0.4139 -0.4139 -0.3597 -0.3597 -0.3197 -0.3197 0.2101 0.2101 0.2759 0.2759 0.3826 0.3826 0.9391 0.9391 6.7898 6.7898 7.9184 7.9184 9.2038 9.2038 9.5662 9.5662 12.7432 12.7432 13.0986 13.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.0772 ( 5028 PWs) bands (ev): -22.1847 -22.1847 -20.5084 -20.5084 -20.4340 -20.4340 -20.3905 -20.3905 -19.6871 -19.6871 -19.6609 -19.6609 -7.8969 -7.8969 -7.6029 -7.6029 -7.5599 -7.5599 -5.4585 -5.4585 -5.4185 -5.4185 -5.3977 -5.3977 -4.2240 -4.2240 -4.1208 -4.1208 -4.0243 -4.0243 -2.2131 -2.2131 -2.1382 -2.1382 -1.8306 -1.8306 -1.5792 -1.5792 -1.3666 -1.3666 -1.1523 -1.1523 -0.6004 -0.6004 -0.5382 -0.5382 -0.4294 -0.4294 -0.3333 -0.3333 -0.2119 -0.2119 0.1673 0.1673 0.3076 0.3076 0.3916 0.3916 1.0975 1.0975 6.6722 6.6722 7.9353 7.9353 8.9957 8.9957 9.6076 9.6076 12.3773 12.3773 13.2602 13.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.2801 ( 5033 PWs) bands (ev): -22.1728 -22.1728 -20.5112 -20.5112 -20.4347 -20.4347 -20.3997 -20.3997 -19.6874 -19.6874 -19.6667 -19.6667 -7.8634 -7.8634 -7.5956 -7.5956 -7.5616 -7.5616 -5.4502 -5.4502 -5.4177 -5.4177 -5.3961 -5.3961 -4.2460 -4.2460 -4.1600 -4.1600 -4.0370 -4.0370 -2.3429 -2.3429 -2.0619 -2.0619 -1.8062 -1.8062 -1.4933 -1.4933 -1.3809 -1.3809 -0.9762 -0.9762 -0.5829 -0.5829 -0.5392 -0.5392 -0.4656 -0.4656 -0.3390 -0.3390 -0.3242 -0.3242 0.2415 0.2415 0.2850 0.2850 0.3686 0.3686 0.9757 0.9757 6.9695 6.9695 7.8115 7.8115 8.8842 8.8842 9.2291 9.2291 12.8902 12.8902 13.1568 13.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.4831 ( 5021 PWs) bands (ev): -22.1556 -22.1556 -20.5182 -20.5182 -20.4397 -20.4397 -20.3965 -20.3965 -19.6991 -19.6991 -19.6745 -19.6745 -7.8431 -7.8431 -7.5955 -7.5955 -7.5446 -7.5446 -5.4354 -5.4354 -5.4019 -5.4019 -5.3925 -5.3925 -4.3076 -4.3076 -4.1341 -4.1341 -4.0058 -4.0058 -2.4464 -2.4464 -1.9947 -1.9947 -1.7424 -1.7424 -1.5225 -1.5225 -1.3670 -1.3670 -0.8714 -0.8714 -0.7798 -0.7798 -0.5150 -0.5150 -0.4463 -0.4463 -0.4054 -0.4054 -0.2865 -0.2865 0.1968 0.1968 0.3244 0.3244 0.3745 0.3745 0.9593 0.9593 7.3140 7.3140 7.5708 7.5708 8.6361 8.6361 9.1829 9.1829 12.9763 12.9763 13.3376 13.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252-0.3286 ( 5019 PWs) bands (ev): -22.1571 -22.1571 -20.5158 -20.5158 -20.4380 -20.4380 -20.3935 -20.3935 -19.7023 -19.7023 -19.6769 -19.6769 -7.8630 -7.8630 -7.5976 -7.5976 -7.5394 -7.5394 -5.4260 -5.4260 -5.4063 -5.4063 -5.3879 -5.3879 -4.2821 -4.2821 -4.1134 -4.1134 -3.9848 -3.9848 -2.4138 -2.4138 -2.0050 -2.0050 -1.7716 -1.7716 -1.5409 -1.5409 -1.4378 -1.4378 -0.9073 -0.9073 -0.8130 -0.8130 -0.5141 -0.5141 -0.4720 -0.4720 -0.3976 -0.3976 -0.2391 -0.2391 0.1941 0.1941 0.3165 0.3165 0.3545 0.3545 1.0903 1.0903 7.0449 7.0449 7.7024 7.7024 8.7807 8.7807 9.2508 9.2508 12.8458 12.8458 13.1617 13.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252-0.1257 ( 5032 PWs) bands (ev): -22.1752 -22.1752 -20.5082 -20.5082 -20.4295 -20.4295 -20.3968 -20.3968 -19.6899 -19.6899 -19.6729 -19.6729 -7.8961 -7.8961 -7.6010 -7.6010 -7.5499 -7.5499 -5.4374 -5.4374 -5.4129 -5.4129 -5.3978 -5.3978 -4.2077 -4.2077 -4.1035 -4.1035 -4.0333 -4.0333 -2.1799 -2.1799 -2.0646 -2.0646 -1.8828 -1.8828 -1.6497 -1.6497 -1.5207 -1.5207 -1.0340 -1.0340 -0.5472 -0.5472 -0.5275 -0.5275 -0.4611 -0.4611 -0.3572 -0.3572 -0.2887 -0.2887 0.1721 0.1721 0.3206 0.3206 0.3697 0.3697 1.1620 1.1620 6.7317 6.7317 7.8823 7.8823 9.0643 9.0643 9.3376 9.3376 12.6803 12.6803 13.1660 13.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3799-0.0257 ( 5048 PWs) bands (ev): -22.1858 -22.1858 -20.5059 -20.5059 -20.4340 -20.4340 -20.3884 -20.3884 -19.6907 -19.6907 -19.6607 -19.6607 -7.8958 -7.8958 -7.6043 -7.6043 -7.5698 -7.5698 -5.4527 -5.4527 -5.4255 -5.4255 -5.4061 -5.4061 -4.2249 -4.2249 -4.1092 -4.1092 -4.0003 -4.0003 -2.2619 -2.2619 -2.1195 -2.1195 -1.7689 -1.7689 -1.5882 -1.5882 -1.3994 -1.3994 -1.0777 -1.0777 -0.6230 -0.6230 -0.5490 -0.5490 -0.4538 -0.4538 -0.3221 -0.3221 -0.2085 -0.2085 0.1753 0.1753 0.3102 0.3102 0.3937 0.3937 1.0215 1.0215 6.6036 6.6036 7.9745 7.9745 9.1588 9.1588 9.6693 9.6693 12.5887 12.5887 13.0367 13.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3799 0.1772 ( 5033 PWs) bands (ev): -22.1749 -22.1749 -20.5073 -20.5073 -20.4338 -20.4338 -20.3955 -20.3955 -19.6929 -19.6929 -19.6680 -19.6680 -7.8737 -7.8737 -7.6019 -7.6019 -7.5652 -7.5652 -5.4440 -5.4440 -5.4190 -5.4190 -5.4042 -5.4042 -4.2271 -4.2271 -4.1540 -4.1540 -3.9907 -3.9907 -2.3173 -2.3173 -2.0359 -2.0359 -1.8045 -1.8045 -1.5581 -1.5581 -1.4377 -1.4377 -0.8763 -0.8763 -0.6931 -0.6931 -0.5498 -0.5498 -0.4963 -0.4963 -0.3238 -0.3238 -0.2940 -0.2940 0.2444 0.2444 0.2833 0.2833 0.3690 0.3690 0.9944 0.9944 6.7611 6.7611 7.8848 7.8848 9.0627 9.0627 9.4659 9.4659 12.8379 12.8379 13.0515 13.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3799 0.3801 ( 5019 PWs) bands (ev): -22.1571 -22.1571 -20.5157 -20.5157 -20.4373 -20.4373 -20.3944 -20.3944 -19.7026 -19.7026 -19.6765 -19.6765 -7.8629 -7.8629 -7.5979 -7.5979 -7.5392 -7.5392 -5.4270 -5.4270 -5.4062 -5.4062 -5.3869 -5.3869 -4.2852 -4.2852 -4.1253 -4.1253 -3.9684 -3.9684 -2.4033 -2.4033 -1.9825 -1.9825 -1.7704 -1.7704 -1.6189 -1.6189 -1.4241 -1.4241 -0.9154 -0.9154 -0.7854 -0.7854 -0.5119 -0.5119 -0.4567 -0.4567 -0.3997 -0.3997 -0.2367 -0.2367 0.1837 0.1837 0.3153 0.3153 0.3629 0.3629 1.0858 1.0858 7.0341 7.0341 7.7012 7.7012 8.7969 8.7969 9.2513 9.2513 12.9221 12.9221 13.2240 13.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3799-0.4316 ( 5030 PWs) bands (ev): -22.1574 -22.1574 -20.5159 -20.5159 -20.4357 -20.4357 -20.3945 -20.3945 -19.7008 -19.7008 -19.6795 -19.6795 -7.8761 -7.8761 -7.5976 -7.5976 -7.5302 -7.5302 -5.4235 -5.4235 -5.4025 -5.4025 -5.3821 -5.3821 -4.2748 -4.2748 -4.0873 -4.0873 -3.9991 -3.9991 -2.3241 -2.3241 -2.0788 -2.0788 -1.7820 -1.7820 -1.5943 -1.5943 -1.5232 -1.5232 -0.9399 -0.9399 -0.7557 -0.7557 -0.4988 -0.4988 -0.4641 -0.4641 -0.3909 -0.3909 -0.2321 -0.2321 0.1648 0.1648 0.3149 0.3149 0.3624 0.3624 1.1867 1.1867 7.0183 7.0183 7.6940 7.6940 8.8006 8.8006 9.1814 9.1814 12.8963 12.8963 13.1118 13.1119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3799-0.2287 ( 5032 PWs) bands (ev): -22.1752 -22.1752 -20.5080 -20.5080 -20.4290 -20.4290 -20.3976 -20.3976 -19.6903 -19.6903 -19.6725 -19.6725 -7.8962 -7.8962 -7.6009 -7.6009 -7.5499 -7.5499 -5.4389 -5.4389 -5.4119 -5.4119 -5.3976 -5.3976 -4.2090 -4.2090 -4.1163 -4.1163 -4.0154 -4.0154 -2.1609 -2.1609 -2.0917 -2.0917 -1.8188 -1.8188 -1.7423 -1.7423 -1.5208 -1.5208 -1.0027 -1.0027 -0.5447 -0.5447 -0.5188 -0.5188 -0.4726 -0.4726 -0.3432 -0.3432 -0.2894 -0.2894 0.1639 0.1639 0.3250 0.3250 0.3701 0.3701 1.1540 1.1540 6.7217 6.7217 7.9043 7.9043 9.1267 9.1267 9.2528 9.2528 12.8303 12.8303 13.0471 13.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1786 0.0000 ( 5042 PWs) bands (ev): -22.2059 -22.2059 -20.4845 -20.4845 -20.4250 -20.4250 -20.3970 -20.3970 -19.6786 -19.6786 -19.6631 -19.6631 -7.9557 -7.9557 -7.6022 -7.6022 -7.5821 -7.5821 -5.4437 -5.4437 -5.4288 -5.4288 -5.4132 -5.4132 -4.1831 -4.1831 -4.0971 -4.0971 -4.0387 -4.0387 -2.1034 -2.1034 -2.0750 -2.0750 -1.9436 -1.9436 -1.5244 -1.5244 -1.4244 -1.4244 -0.8160 -0.8160 -0.6567 -0.6567 -0.5785 -0.5785 -0.4584 -0.4584 -0.3900 -0.3900 -0.1934 -0.1934 0.2058 0.2058 0.2673 0.2673 0.3696 0.3696 0.7807 0.7807 6.8077 6.8077 7.9518 7.9518 9.3278 9.3278 9.7645 9.7645 12.6675 12.6675 13.1018 13.1018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1786 0.2029 ( 5040 PWs) bands (ev): -22.1944 -22.1944 -20.4911 -20.4911 -20.4199 -20.4199 -20.4064 -20.4064 -19.6779 -19.6779 -19.6715 -19.6715 -7.9319 -7.9319 -7.6030 -7.6030 -7.5699 -7.5699 -5.4460 -5.4460 -5.4150 -5.4150 -5.4113 -5.4113 -4.1830 -4.1830 -4.1031 -4.1031 -4.0438 -4.0438 -2.1179 -2.1179 -1.9967 -1.9967 -1.9712 -1.9712 -1.5716 -1.5716 -1.5332 -1.5332 -0.9053 -0.9053 -0.5803 -0.5803 -0.5558 -0.5558 -0.4139 -0.4139 -0.3597 -0.3597 -0.3197 -0.3197 0.2101 0.2101 0.2759 0.2759 0.3826 0.3826 0.9391 0.9391 6.7898 6.7898 7.9184 7.9184 9.2038 9.2038 9.5662 9.5662 12.7432 12.7432 13.0986 13.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1786 0.4058 ( 5032 PWs) bands (ev): -22.1752 -22.1752 -20.5080 -20.5080 -20.4290 -20.4290 -20.3976 -20.3976 -19.6903 -19.6903 -19.6724 -19.6724 -7.8962 -7.8962 -7.6009 -7.6009 -7.5499 -7.5499 -5.4389 -5.4389 -5.4119 -5.4119 -5.3976 -5.3976 -4.2090 -4.2090 -4.1163 -4.1163 -4.0154 -4.0154 -2.1609 -2.1609 -2.0917 -2.0917 -1.8188 -1.8188 -1.7423 -1.7423 -1.5208 -1.5208 -1.0027 -1.0027 -0.5447 -0.5447 -0.5188 -0.5188 -0.4726 -0.4726 -0.3432 -0.3432 -0.2894 -0.2894 0.1639 0.1639 0.3250 0.3250 0.3700 0.3700 1.1540 1.1540 6.7217 6.7217 7.9043 7.9043 9.1267 9.1267 9.2528 9.2528 12.8303 12.8303 13.0471 13.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1786-0.4058 ( 5032 PWs) bands (ev): -22.1752 -22.1752 -20.5083 -20.5083 -20.4295 -20.4295 -20.3968 -20.3968 -19.6899 -19.6899 -19.6729 -19.6729 -7.8961 -7.8961 -7.6010 -7.6010 -7.5499 -7.5499 -5.4374 -5.4374 -5.4129 -5.4129 -5.3978 -5.3978 -4.2077 -4.2077 -4.1035 -4.1035 -4.0333 -4.0333 -2.1800 -2.1800 -2.0646 -2.0646 -1.8828 -1.8828 -1.6497 -1.6497 -1.5207 -1.5207 -1.0340 -1.0340 -0.5472 -0.5472 -0.5275 -0.5275 -0.4611 -0.4611 -0.3572 -0.3572 -0.2887 -0.2887 0.1720 0.1720 0.3206 0.3206 0.3697 0.3697 1.1620 1.1620 6.7317 6.7317 7.8823 7.8823 9.0643 9.0643 9.3376 9.3376 12.6803 12.6803 13.1660 13.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1786-0.2029 ( 5040 PWs) bands (ev): -22.1944 -22.1944 -20.4911 -20.4911 -20.4199 -20.4199 -20.4064 -20.4064 -19.6779 -19.6779 -19.6715 -19.6715 -7.9319 -7.9319 -7.6030 -7.6030 -7.5699 -7.5699 -5.4460 -5.4460 -5.4150 -5.4150 -5.4113 -5.4113 -4.1830 -4.1830 -4.1031 -4.1031 -4.0438 -4.0438 -2.1179 -2.1179 -1.9967 -1.9967 -1.9712 -1.9712 -1.5716 -1.5716 -1.5332 -1.5332 -0.9053 -0.9053 -0.5804 -0.5804 -0.5558 -0.5558 -0.4139 -0.4139 -0.3597 -0.3597 -0.3197 -0.3197 0.2101 0.2101 0.2759 0.2759 0.3826 0.3826 0.9391 0.9391 6.7898 6.7898 7.9184 7.9184 9.2038 9.2038 9.5662 9.5662 12.7432 12.7432 13.0986 13.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0453 0.0515 ( 5047 PWs) bands (ev): -22.1963 -22.1963 -20.5066 -20.5066 -20.4286 -20.4286 -20.3865 -20.3865 -19.6841 -19.6841 -19.6564 -19.6564 -7.9018 -7.9018 -7.6052 -7.6052 -7.5881 -7.5881 -5.4706 -5.4706 -5.4327 -5.4327 -5.4106 -5.4106 -4.2173 -4.2173 -4.0958 -4.0958 -4.0014 -4.0014 -2.1963 -2.1963 -2.0259 -2.0259 -1.8197 -1.8197 -1.5191 -1.5191 -1.4178 -1.4178 -1.3548 -1.3548 -0.6096 -0.6096 -0.5435 -0.5435 -0.4102 -0.4102 -0.3190 -0.3190 -0.1234 -0.1234 0.1483 0.1483 0.3154 0.3154 0.4115 0.4115 1.0433 1.0433 6.4221 6.4221 8.0974 8.0974 9.3239 9.3239 9.8771 9.8771 12.2357 12.2357 12.6951 12.6951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0453 0.2544 ( 5028 PWs) bands (ev): -22.1847 -22.1847 -20.5085 -20.5085 -20.4340 -20.4340 -20.3905 -20.3905 -19.6871 -19.6871 -19.6609 -19.6609 -7.8969 -7.8969 -7.6029 -7.6029 -7.5599 -7.5599 -5.4585 -5.4585 -5.4185 -5.4185 -5.3977 -5.3977 -4.2240 -4.2240 -4.1208 -4.1208 -4.0243 -4.0243 -2.2131 -2.2131 -2.1382 -2.1382 -1.8306 -1.8306 -1.5792 -1.5792 -1.3666 -1.3666 -1.1523 -1.1523 -0.6004 -0.6004 -0.5382 -0.5382 -0.4294 -0.4294 -0.3332 -0.3332 -0.2118 -0.2118 0.1673 0.1673 0.3076 0.3076 0.3916 0.3916 1.0976 1.0976 6.6722 6.6722 7.9353 7.9353 8.9957 8.9957 9.6076 9.6076 12.3773 12.3773 13.2602 13.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0453 0.4573 ( 5042 PWs) bands (ev): -22.1666 -22.1666 -20.5147 -20.5147 -20.4492 -20.4492 -20.3818 -20.3818 -19.7009 -19.7009 -19.6635 -19.6635 -7.8891 -7.8891 -7.6005 -7.6005 -7.5227 -7.5227 -5.4390 -5.4390 -5.4016 -5.4016 -5.3764 -5.3764 -4.2677 -4.2677 -4.1454 -4.1454 -4.0049 -4.0049 -2.5027 -2.5027 -2.0627 -2.0627 -1.6952 -1.6952 -1.5397 -1.5397 -1.3461 -1.3461 -0.9480 -0.9480 -0.7946 -0.7946 -0.5639 -0.5639 -0.4169 -0.4169 -0.3233 -0.3233 -0.2389 -0.2389 0.1052 0.1052 0.3438 0.3438 0.3840 0.3840 1.1130 1.1130 7.1071 7.1071 7.6341 7.6341 8.6255 8.6255 9.4350 9.4350 12.8618 12.8618 13.4262 13.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0453-0.3544 ( 5050 PWs) bands (ev): -22.1673 -22.1673 -20.5132 -20.5132 -20.4492 -20.4492 -20.3804 -20.3804 -19.7034 -19.7034 -19.6633 -19.6633 -7.8884 -7.8884 -7.6005 -7.6005 -7.5296 -7.5296 -5.4327 -5.4327 -5.4068 -5.4068 -5.3846 -5.3846 -4.2629 -4.2629 -4.1453 -4.1453 -3.9853 -3.9853 -2.5254 -2.5254 -2.0486 -2.0486 -1.6822 -1.6822 -1.5038 -1.5038 -1.3541 -1.3541 -0.9159 -0.9159 -0.8447 -0.8447 -0.5714 -0.5714 -0.4331 -0.4331 -0.3181 -0.3181 -0.2297 -0.2297 0.1154 0.1154 0.3413 0.3413 0.3798 0.3798 1.0790 1.0790 6.9893 6.9893 7.7202 7.7202 8.7359 8.7359 9.4642 9.4642 13.0702 13.0702 13.2366 13.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0453-0.1514 ( 5048 PWs) bands (ev): -22.1858 -22.1858 -20.5059 -20.5059 -20.4340 -20.4340 -20.3884 -20.3884 -19.6907 -19.6907 -19.6607 -19.6607 -7.8958 -7.8958 -7.6043 -7.6043 -7.5698 -7.5698 -5.4527 -5.4527 -5.4255 -5.4255 -5.4061 -5.4061 -4.2249 -4.2249 -4.1092 -4.1092 -4.0003 -4.0003 -2.2619 -2.2619 -2.1195 -2.1195 -1.7689 -1.7689 -1.5882 -1.5882 -1.3994 -1.3994 -1.0777 -1.0777 -0.6230 -0.6230 -0.5490 -0.5490 -0.4538 -0.4538 -0.3221 -0.3221 -0.2084 -0.2084 0.1753 0.1753 0.3102 0.3102 0.3937 0.3937 1.0215 1.0215 6.6036 6.6036 7.9745 7.9745 9.1588 9.1588 9.6693 9.6693 12.5887 12.5887 13.0367 13.0367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2466 0.0772 ( 5028 PWs) bands (ev): -22.1847 -22.1847 -20.5077 -20.5077 -20.4365 -20.4365 -20.3887 -20.3887 -19.6868 -19.6868 -19.6612 -19.6612 -7.8969 -7.8969 -7.6026 -7.6026 -7.5601 -7.5601 -5.4599 -5.4599 -5.4143 -5.4143 -5.4004 -5.4004 -4.2123 -4.2123 -4.1299 -4.1299 -4.0290 -4.0290 -2.2351 -2.2351 -2.0955 -2.0955 -1.7922 -1.7922 -1.6643 -1.6643 -1.3778 -1.3778 -1.1116 -1.1116 -0.5772 -0.5772 -0.5107 -0.5107 -0.4843 -0.4843 -0.3287 -0.3287 -0.2115 -0.2115 0.1449 0.1449 0.3343 0.3343 0.3885 0.3885 1.0944 1.0944 6.6621 6.6621 7.9541 7.9541 9.0341 9.0341 9.5430 9.5430 12.6121 12.6121 12.9225 12.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2466 0.2801 ( 5033 PWs) bands (ev): -22.1728 -22.1728 -20.5112 -20.5112 -20.4346 -20.4346 -20.3997 -20.3997 -19.6874 -19.6874 -19.6667 -19.6667 -7.8634 -7.8634 -7.5956 -7.5956 -7.5616 -7.5616 -5.4502 -5.4502 -5.4177 -5.4177 -5.3961 -5.3961 -4.2460 -4.2460 -4.1600 -4.1600 -4.0370 -4.0370 -2.3429 -2.3429 -2.0619 -2.0619 -1.8063 -1.8063 -1.4933 -1.4933 -1.3809 -1.3809 -0.9762 -0.9762 -0.5829 -0.5829 -0.5392 -0.5392 -0.4656 -0.4656 -0.3390 -0.3390 -0.3242 -0.3242 0.2415 0.2415 0.2850 0.2850 0.3686 0.3686 0.9757 0.9757 6.9695 6.9695 7.8115 7.8115 8.8842 8.8842 9.2291 9.2291 12.8902 12.8902 13.1568 13.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2466 0.4831 ( 5021 PWs) bands (ev): -22.1556 -22.1556 -20.5182 -20.5182 -20.4397 -20.4397 -20.3965 -20.3965 -19.6992 -19.6992 -19.6744 -19.6744 -7.8431 -7.8431 -7.5955 -7.5955 -7.5446 -7.5446 -5.4354 -5.4354 -5.4019 -5.4019 -5.3925 -5.3925 -4.3076 -4.3076 -4.1340 -4.1340 -4.0058 -4.0058 -2.4464 -2.4464 -1.9947 -1.9947 -1.7424 -1.7424 -1.5225 -1.5225 -1.3670 -1.3670 -0.8714 -0.8714 -0.7798 -0.7798 -0.5150 -0.5150 -0.4464 -0.4464 -0.4054 -0.4054 -0.2865 -0.2865 0.1968 0.1968 0.3244 0.3244 0.3745 0.3745 0.9593 0.9593 7.3140 7.3140 7.5708 7.5708 8.6361 8.6361 9.1829 9.1829 12.9763 12.9763 13.3376 13.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2466-0.3286 ( 5019 PWs) bands (ev): -22.1571 -22.1571 -20.5157 -20.5157 -20.4373 -20.4373 -20.3944 -20.3944 -19.7026 -19.7026 -19.6765 -19.6765 -7.8629 -7.8629 -7.5979 -7.5979 -7.5392 -7.5392 -5.4270 -5.4270 -5.4062 -5.4062 -5.3869 -5.3869 -4.2852 -4.2852 -4.1253 -4.1253 -3.9684 -3.9684 -2.4033 -2.4033 -1.9825 -1.9825 -1.7704 -1.7704 -1.6189 -1.6189 -1.4241 -1.4241 -0.9154 -0.9154 -0.7854 -0.7854 -0.5119 -0.5119 -0.4567 -0.4567 -0.3997 -0.3997 -0.2367 -0.2367 0.1837 0.1837 0.3153 0.3153 0.3629 0.3629 1.0858 1.0858 7.0341 7.0341 7.7012 7.7012 8.7969 8.7969 9.2513 9.2513 12.9221 12.9221 13.2241 13.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2466-0.1257 ( 5032 PWs) bands (ev): -22.1752 -22.1752 -20.5080 -20.5080 -20.4290 -20.4290 -20.3976 -20.3976 -19.6903 -19.6903 -19.6724 -19.6724 -7.8962 -7.8962 -7.6009 -7.6009 -7.5499 -7.5499 -5.4389 -5.4389 -5.4119 -5.4119 -5.3976 -5.3976 -4.2090 -4.2090 -4.1163 -4.1163 -4.0154 -4.0154 -2.1609 -2.1609 -2.0917 -2.0917 -1.8188 -1.8188 -1.7423 -1.7423 -1.5208 -1.5208 -1.0027 -1.0027 -0.5447 -0.5447 -0.5188 -0.5188 -0.4726 -0.4726 -0.3432 -0.3432 -0.2894 -0.2894 0.1639 0.1639 0.3250 0.3250 0.3701 0.3701 1.1540 1.1540 6.7217 6.7217 7.9043 7.9043 9.1267 9.1267 9.2528 9.2528 12.8303 12.8303 13.0471 13.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4479 0.1030 ( 5042 PWs) bands (ev): -22.1666 -22.1666 -20.5147 -20.5147 -20.4492 -20.4492 -20.3818 -20.3818 -19.7009 -19.7009 -19.6636 -19.6636 -7.8891 -7.8891 -7.6005 -7.6005 -7.5227 -7.5227 -5.4390 -5.4390 -5.4016 -5.4016 -5.3764 -5.3764 -4.2677 -4.2677 -4.1454 -4.1454 -4.0049 -4.0049 -2.5027 -2.5027 -2.0627 -2.0627 -1.6952 -1.6952 -1.5397 -1.5397 -1.3461 -1.3461 -0.9480 -0.9480 -0.7946 -0.7946 -0.5639 -0.5639 -0.4169 -0.4169 -0.3233 -0.3233 -0.2389 -0.2389 0.1052 0.1052 0.3439 0.3439 0.3840 0.3840 1.1130 1.1130 7.1071 7.1071 7.6341 7.6341 8.6255 8.6255 9.4350 9.4350 12.8618 12.8618 13.4262 13.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4479 0.3059 ( 5021 PWs) bands (ev): -22.1556 -22.1556 -20.5182 -20.5182 -20.4397 -20.4397 -20.3965 -20.3965 -19.6991 -19.6991 -19.6745 -19.6745 -7.8431 -7.8431 -7.5955 -7.5955 -7.5446 -7.5446 -5.4354 -5.4354 -5.4019 -5.4019 -5.3925 -5.3925 -4.3076 -4.3076 -4.1341 -4.1341 -4.0058 -4.0058 -2.4464 -2.4464 -1.9947 -1.9947 -1.7424 -1.7424 -1.5225 -1.5225 -1.3671 -1.3671 -0.8714 -0.8714 -0.7798 -0.7798 -0.5150 -0.5150 -0.4464 -0.4464 -0.4054 -0.4054 -0.2864 -0.2864 0.1968 0.1968 0.3244 0.3244 0.3745 0.3745 0.9593 0.9593 7.3140 7.3140 7.5708 7.5708 8.6361 8.6361 9.1829 9.1829 12.9763 12.9763 13.3376 13.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4479 0.5088 ( 5009 PWs) bands (ev): -22.1392 -22.1392 -20.5243 -20.5243 -20.4242 -20.4242 -20.4109 -20.4109 -19.6982 -19.6982 -19.6980 -19.6980 -7.7933 -7.7933 -7.5834 -7.5834 -7.5804 -7.5804 -5.4231 -5.4231 -5.4073 -5.4073 -5.3982 -5.3982 -4.3689 -4.3689 -4.0295 -4.0295 -3.9860 -3.9860 -2.3624 -2.3624 -1.8931 -1.8931 -1.8734 -1.8734 -1.4589 -1.4589 -1.4405 -1.4405 -0.9606 -0.9606 -0.7558 -0.7558 -0.7356 -0.7356 -0.4054 -0.4054 -0.3879 -0.3879 -0.2308 -0.2308 0.2551 0.2551 0.3383 0.3383 0.3611 0.3611 0.9113 0.9113 7.2785 7.2785 7.6196 7.6196 8.7778 8.7778 8.9965 8.9965 12.8628 12.8629 13.0447 13.0447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4479-0.3029 ( 5035 PWs) bands (ev): -22.1403 -22.1403 -20.5226 -20.5226 -20.4225 -20.4225 -20.4091 -20.4091 -19.7014 -19.7014 -19.6991 -19.6991 -7.8174 -7.8174 -7.5942 -7.5942 -7.5587 -7.5587 -5.4191 -5.4191 -5.4020 -5.4020 -5.3937 -5.3937 -4.3503 -4.3503 -4.0197 -4.0197 -3.9577 -3.9577 -2.2893 -2.2893 -1.9794 -1.9794 -1.8948 -1.8948 -1.5257 -1.5257 -1.4561 -1.4561 -0.9955 -0.9955 -0.7898 -0.7898 -0.7290 -0.7290 -0.4023 -0.4023 -0.3839 -0.3839 -0.1824 -0.1824 0.2500 0.2500 0.2925 0.2925 0.3453 0.3453 1.0774 1.0774 7.1209 7.1209 7.6576 7.6576 8.7897 8.7897 9.1158 9.1158 12.7579 12.7579 12.9174 12.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4479-0.1000 ( 5030 PWs) bands (ev): -22.1574 -22.1574 -20.5159 -20.5159 -20.4357 -20.4357 -20.3945 -20.3945 -19.7008 -19.7008 -19.6795 -19.6795 -7.8761 -7.8761 -7.5976 -7.5976 -7.5302 -7.5302 -5.4235 -5.4235 -5.4025 -5.4025 -5.3821 -5.3821 -4.2748 -4.2748 -4.0873 -4.0873 -3.9992 -3.9992 -2.3241 -2.3241 -2.0788 -2.0788 -1.7820 -1.7820 -1.5943 -1.5943 -1.5232 -1.5232 -0.9399 -0.9399 -0.7557 -0.7557 -0.4988 -0.4988 -0.4641 -0.4641 -0.3909 -0.3909 -0.2321 -0.2321 0.1648 0.1648 0.3150 0.3150 0.3624 0.3624 1.1867 1.1867 7.0183 7.0183 7.6940 7.6940 8.8006 8.8006 9.1814 9.1814 12.8963 12.8963 13.1118 13.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3572-0.0000 ( 5050 PWs) bands (ev): -22.1673 -22.1673 -20.5132 -20.5132 -20.4492 -20.4492 -20.3804 -20.3804 -19.7034 -19.7034 -19.6633 -19.6633 -7.8884 -7.8884 -7.6005 -7.6005 -7.5297 -7.5297 -5.4327 -5.4327 -5.4068 -5.4068 -5.3846 -5.3846 -4.2629 -4.2629 -4.1454 -4.1454 -3.9853 -3.9853 -2.5254 -2.5254 -2.0486 -2.0486 -1.6822 -1.6822 -1.5037 -1.5037 -1.3541 -1.3541 -0.9159 -0.9159 -0.8447 -0.8447 -0.5714 -0.5714 -0.4331 -0.4331 -0.3182 -0.3182 -0.2297 -0.2297 0.1154 0.1154 0.3413 0.3413 0.3797 0.3797 1.0790 1.0790 6.9893 6.9893 7.7202 7.7202 8.7359 8.7359 9.4642 9.4642 13.0702 13.0702 13.2366 13.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3572 0.2029 ( 5019 PWs) bands (ev): -22.1571 -22.1571 -20.5158 -20.5158 -20.4381 -20.4381 -20.3935 -20.3935 -19.7023 -19.7023 -19.6769 -19.6769 -7.8630 -7.8630 -7.5976 -7.5976 -7.5394 -7.5394 -5.4260 -5.4260 -5.4063 -5.4063 -5.3879 -5.3879 -4.2821 -4.2821 -4.1134 -4.1134 -3.9848 -3.9848 -2.4138 -2.4138 -2.0050 -2.0050 -1.7716 -1.7716 -1.5409 -1.5409 -1.4378 -1.4378 -0.9073 -0.9073 -0.8130 -0.8130 -0.5141 -0.5141 -0.4720 -0.4720 -0.3976 -0.3976 -0.2391 -0.2391 0.1941 0.1941 0.3165 0.3165 0.3545 0.3545 1.0903 1.0903 7.0449 7.0449 7.7024 7.7024 8.7807 8.7807 9.2508 9.2508 12.8458 12.8459 13.1617 13.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3572 0.4058 ( 5035 PWs) bands (ev): -22.1403 -22.1403 -20.5226 -20.5226 -20.4225 -20.4225 -20.4091 -20.4091 -19.7014 -19.7014 -19.6991 -19.6991 -7.8174 -7.8174 -7.5942 -7.5942 -7.5587 -7.5587 -5.4191 -5.4191 -5.4020 -5.4020 -5.3937 -5.3937 -4.3503 -4.3503 -4.0197 -4.0197 -3.9577 -3.9577 -2.2893 -2.2893 -1.9794 -1.9794 -1.8948 -1.8948 -1.5257 -1.5257 -1.4561 -1.4561 -0.9955 -0.9955 -0.7898 -0.7898 -0.7290 -0.7290 -0.4023 -0.4023 -0.3839 -0.3839 -0.1824 -0.1824 0.2500 0.2500 0.2925 0.2925 0.3453 0.3453 1.0774 1.0774 7.1209 7.1209 7.6576 7.6576 8.7897 8.7897 9.1158 9.1158 12.7579 12.7579 12.9174 12.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3572-0.4058 ( 5035 PWs) bands (ev): -22.1403 -22.1403 -20.5226 -20.5226 -20.4225 -20.4225 -20.4091 -20.4091 -19.7014 -19.7014 -19.6991 -19.6991 -7.8174 -7.8174 -7.5942 -7.5942 -7.5587 -7.5587 -5.4191 -5.4191 -5.4020 -5.4020 -5.3937 -5.3937 -4.3503 -4.3503 -4.0197 -4.0197 -3.9577 -3.9577 -2.2893 -2.2893 -1.9794 -1.9794 -1.8948 -1.8948 -1.5257 -1.5257 -1.4561 -1.4561 -0.9955 -0.9955 -0.7898 -0.7898 -0.7290 -0.7290 -0.4023 -0.4023 -0.3839 -0.3839 -0.1824 -0.1824 0.2500 0.2500 0.2925 0.2925 0.3453 0.3453 1.0774 1.0774 7.1209 7.1209 7.6576 7.6576 8.7897 8.7897 9.1158 9.1158 12.7579 12.7579 12.9174 12.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3572-0.2029 ( 5019 PWs) bands (ev): -22.1571 -22.1571 -20.5157 -20.5157 -20.4373 -20.4373 -20.3944 -20.3944 -19.7026 -19.7026 -19.6765 -19.6765 -7.8629 -7.8629 -7.5979 -7.5979 -7.5392 -7.5392 -5.4270 -5.4270 -5.4062 -5.4062 -5.3869 -5.3869 -4.2852 -4.2852 -4.1253 -4.1253 -3.9684 -3.9684 -2.4033 -2.4033 -1.9825 -1.9825 -1.7704 -1.7704 -1.6189 -1.6189 -1.4242 -1.4242 -0.9154 -0.9154 -0.7854 -0.7854 -0.5119 -0.5119 -0.4567 -0.4567 -0.3997 -0.3997 -0.2367 -0.2367 0.1837 0.1837 0.3153 0.3153 0.3629 0.3629 1.0858 1.0858 7.0341 7.0341 7.7012 7.7012 8.7969 8.7969 9.2513 9.2513 12.9221 12.9221 13.2240 13.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1560 0.0257 ( 5048 PWs) bands (ev): -22.1858 -22.1858 -20.5056 -20.5056 -20.4363 -20.4363 -20.3863 -20.3863 -19.6902 -19.6902 -19.6613 -19.6613 -7.8957 -7.8957 -7.6043 -7.6043 -7.5698 -7.5698 -5.4515 -5.4515 -5.4224 -5.4224 -5.4099 -5.4099 -4.2054 -4.2054 -4.1291 -4.1291 -4.0067 -4.0067 -2.2664 -2.2664 -2.0903 -2.0903 -1.7780 -1.7780 -1.5671 -1.5671 -1.4176 -1.4176 -1.0889 -1.0889 -0.5933 -0.5933 -0.5357 -0.5357 -0.5098 -0.5098 -0.3146 -0.3146 -0.2177 -0.2177 0.1625 0.1625 0.3279 0.3279 0.3935 0.3935 1.0325 1.0325 6.5968 6.5968 7.9720 7.9720 9.1885 9.1885 9.6509 9.6509 12.6453 12.6453 13.0273 13.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1560 0.2287 ( 5032 PWs) bands (ev): -22.1752 -22.1752 -20.5083 -20.5083 -20.4295 -20.4295 -20.3968 -20.3968 -19.6899 -19.6899 -19.6729 -19.6729 -7.8961 -7.8961 -7.6010 -7.6010 -7.5499 -7.5499 -5.4374 -5.4374 -5.4129 -5.4129 -5.3978 -5.3978 -4.2077 -4.2077 -4.1035 -4.1035 -4.0333 -4.0333 -2.1800 -2.1800 -2.0645 -2.0645 -1.8829 -1.8829 -1.6497 -1.6497 -1.5207 -1.5207 -1.0340 -1.0340 -0.5472 -0.5472 -0.5275 -0.5275 -0.4611 -0.4611 -0.3572 -0.3572 -0.2887 -0.2887 0.1721 0.1721 0.3206 0.3206 0.3697 0.3697 1.1620 1.1620 6.7317 6.7317 7.8823 7.8823 9.0643 9.0643 9.3376 9.3376 12.6803 12.6803 13.1660 13.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1560 0.4316 ( 5030 PWs) bands (ev): -22.1574 -22.1574 -20.5159 -20.5159 -20.4357 -20.4357 -20.3945 -20.3945 -19.7008 -19.7008 -19.6795 -19.6795 -7.8761 -7.8761 -7.5976 -7.5976 -7.5302 -7.5302 -5.4235 -5.4235 -5.4025 -5.4025 -5.3821 -5.3821 -4.2748 -4.2748 -4.0873 -4.0873 -3.9992 -3.9992 -2.3241 -2.3241 -2.0788 -2.0788 -1.7820 -1.7820 -1.5943 -1.5943 -1.5231 -1.5231 -0.9399 -0.9399 -0.7557 -0.7557 -0.4988 -0.4988 -0.4641 -0.4641 -0.3909 -0.3909 -0.2321 -0.2321 0.1648 0.1648 0.3149 0.3149 0.3624 0.3624 1.1867 1.1867 7.0183 7.0183 7.6940 7.6940 8.8006 8.8006 9.1814 9.1814 12.8963 12.8963 13.1118 13.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1560-0.3801 ( 5019 PWs) bands (ev): -22.1571 -22.1571 -20.5158 -20.5158 -20.4380 -20.4380 -20.3935 -20.3935 -19.7023 -19.7023 -19.6768 -19.6768 -7.8630 -7.8630 -7.5976 -7.5976 -7.5394 -7.5394 -5.4260 -5.4260 -5.4063 -5.4063 -5.3879 -5.3879 -4.2821 -4.2821 -4.1134 -4.1134 -3.9848 -3.9848 -2.4138 -2.4138 -2.0050 -2.0050 -1.7716 -1.7716 -1.5409 -1.5409 -1.4378 -1.4378 -0.9073 -0.9073 -0.8130 -0.8130 -0.5141 -0.5141 -0.4720 -0.4720 -0.3976 -0.3976 -0.2391 -0.2391 0.1941 0.1941 0.3165 0.3165 0.3545 0.3545 1.0903 1.0903 7.0449 7.0449 7.7024 7.7024 8.7807 8.7807 9.2508 9.2508 12.8459 12.8459 13.1617 13.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1560-0.1772 ( 5033 PWs) bands (ev): -22.1749 -22.1749 -20.5073 -20.5073 -20.4338 -20.4338 -20.3955 -20.3955 -19.6929 -19.6929 -19.6680 -19.6680 -7.8737 -7.8737 -7.6019 -7.6019 -7.5652 -7.5652 -5.4440 -5.4440 -5.4190 -5.4190 -5.4042 -5.4042 -4.2271 -4.2271 -4.1539 -4.1539 -3.9908 -3.9908 -2.3173 -2.3173 -2.0359 -2.0359 -1.8045 -1.8045 -1.5581 -1.5581 -1.4376 -1.4376 -0.8763 -0.8763 -0.6931 -0.6931 -0.5498 -0.5498 -0.4963 -0.4963 -0.3238 -0.3238 -0.2940 -0.2940 0.2444 0.2444 0.2833 0.2833 0.3690 0.3690 0.9944 0.9944 6.7611 6.7611 7.8848 7.8848 9.0627 9.0627 9.4659 9.4659 12.8379 12.8379 13.0515 13.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.5259 ev ! total energy = -429.38982209 Ry Harris-Foulkes estimate = -429.38982209 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -206.25787115 Ry hartree contribution = 138.90396340 Ry xc contribution = -101.46025238 Ry ewald contribution = -260.57566197 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file TlAsF6.save init_run : 3.13s CPU 3.25s WALL ( 1 calls) electrons : 97.98s CPU 99.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 2.84s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 85.44s CPU 86.68s WALL ( 9 calls) sum_band : 12.00s CPU 12.10s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.46s CPU 0.50s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.24s WALL ( 1197 calls) cegterg : 83.37s CPU 84.34s WALL ( 567 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.07s WALL ( 567 calls) addusdens : 0.39s CPU 0.41s WALL ( 9 calls) Called by *egterg: h_psi : 54.90s CPU 55.61s WALL ( 2264 calls) s_psi : 2.23s CPU 2.27s WALL ( 2264 calls) g_psi : 0.13s CPU 0.13s WALL ( 1634 calls) cdiaghg : 19.76s CPU 19.94s WALL ( 2201 calls) cegterg:over : 3.14s CPU 3.10s WALL ( 1634 calls) cegterg:upda : 2.21s CPU 2.35s WALL ( 1634 calls) cegterg:last : 0.92s CPU 0.89s WALL ( 567 calls) cdiaghg:chol : 1.08s CPU 1.16s WALL ( 2201 calls) cdiaghg:inve : 0.79s CPU 0.77s WALL ( 2201 calls) cdiaghg:para : 1.44s CPU 1.36s WALL ( 4402 calls) Called by h_psi: h_psi:vloc : 48.98s CPU 49.71s WALL ( 2264 calls) h_psi:vnl : 5.73s CPU 5.71s WALL ( 2264 calls) add_vuspsi : 2.55s CPU 2.67s WALL ( 2264 calls) General routines calbec : 4.12s CPU 4.01s WALL ( 2831 calls) fft : 0.08s CPU 0.09s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 54.56s CPU 55.31s WALL ( 534296 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 18.12s CPU 18.30s WALL ( 534666 calls) PWSCF : 1m46.96s CPU 1m51.71s WALL This run was terminated on: 13: 7:54 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=