Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4: 2 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 43 13 1640 1205 209 Max 53 44 14 1643 1230 214 Sum 1903 1563 487 59109 43817 7605 bravais-lattice index = 14 lattice parameter (alat) = 12.5180 a.u. unit-cell volume = 918.3806 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.517994 celldm(2)= 1.000000 celldm(3)= 0.748765 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.780403 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.780403 0.625277 0.000000 ) a(3) = ( 0.000000 0.000000 0.748765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.248090 -0.000000 ) b(2) = ( 0.000000 1.599290 -0.000000 ) b(3) = ( 0.000000 0.000000 1.335532 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3743827 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3743827 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2671064), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.5342127), wk = 0.0111111 k( 4) = ( 0.0000000 0.2665484 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2665484 0.2671064), wk = 0.0222222 k( 6) = ( 0.0000000 0.2665484 0.5342127), wk = 0.0222222 k( 7) = ( 0.0000000 0.5330967 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.5330967 0.2671064), wk = 0.0222222 k( 9) = ( 0.0000000 0.5330967 0.5342127), wk = 0.0222222 k( 10) = ( 0.0000000 -0.7996451 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.7996451 0.2671064), wk = 0.0111111 k( 12) = ( 0.0000000 -0.7996451 0.5342127), wk = 0.0111111 k( 13) = ( 0.1666667 0.2080150 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.2080150 0.2671064), wk = 0.0222222 k( 15) = ( 0.1666667 0.2080150 0.5342127), wk = 0.0222222 k( 16) = ( 0.1666667 0.4745634 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.4745634 0.2671064), wk = 0.0222222 k( 18) = ( 0.1666667 0.4745634 0.5342127), wk = 0.0222222 k( 19) = ( 0.1666667 0.7411118 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.7411118 0.2671064), wk = 0.0222222 k( 21) = ( 0.1666667 0.7411118 0.5342127), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5916301 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5916301 0.2671064), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5916301 0.5342127), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3250817 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3250817 0.2671064), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3250817 0.5342127), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0585333 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0585333 0.2671064), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0585333 0.5342127), wk = 0.0222222 k( 31) = ( 0.3333333 0.4160301 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.4160301 0.2671064), wk = 0.0222222 k( 33) = ( 0.3333333 0.4160301 0.5342127), wk = 0.0222222 k( 34) = ( 0.3333333 0.6825784 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.6825784 0.2671064), wk = 0.0222222 k( 36) = ( 0.3333333 0.6825784 0.5342127), wk = 0.0222222 k( 37) = ( 0.3333333 0.9491268 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.9491268 0.2671064), wk = 0.0222222 k( 39) = ( 0.3333333 0.9491268 0.5342127), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3836150 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3836150 0.2671064), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3836150 0.5342127), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1170667 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1170667 0.2671064), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1170667 0.5342127), wk = 0.0222222 k( 46) = ( 0.3333333 0.1494817 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.1494817 0.2671064), wk = 0.0222222 k( 48) = ( 0.3333333 0.1494817 0.5342127), wk = 0.0222222 k( 49) = ( -0.5000000 -0.6240451 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.6240451 0.2671064), wk = 0.0111111 k( 51) = ( -0.5000000 -0.6240451 0.5342127), wk = 0.0111111 k( 52) = ( -0.5000000 -0.3574967 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.3574967 0.2671064), wk = 0.0222222 k( 54) = ( -0.5000000 -0.3574967 0.5342127), wk = 0.0222222 k( 55) = ( -0.5000000 -0.0909484 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 -0.0909484 0.2671064), wk = 0.0222222 k( 57) = ( -0.5000000 -0.0909484 0.5342127), wk = 0.0222222 k( 58) = ( -0.5000000 -1.4236902 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.4236902 0.2671064), wk = 0.0111111 k( 60) = ( -0.5000000 -1.4236902 0.5342127), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 59109 G-vectors FFT dimensions: ( 64, 64, 48) Smooth grid: 43817 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 322, 48) NL pseudopotentials 0.24 Mb ( 161, 96) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1643) G-vector shells 0.01 Mb ( 843) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 322, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 39.99599, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 1.8 total cpu time spent up to now is 19.2 secs total energy = -292.78066013 Ry Harris-Foulkes estimate = -292.88244302 Ry estimated scf accuracy < 0.13636899 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.6 total cpu time spent up to now is 28.2 secs total energy = -292.80079530 Ry Harris-Foulkes estimate = -292.86101899 Ry estimated scf accuracy < 0.13540470 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 5.0 total cpu time spent up to now is 39.9 secs total energy = -289.84973883 Ry Harris-Foulkes estimate = -293.60420882 Ry estimated scf accuracy < 1160.56490268 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 4.0 total cpu time spent up to now is 50.3 secs total energy = -292.83459921 Ry Harris-Foulkes estimate = -292.82253532 Ry estimated scf accuracy < 0.00734970 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 57.4 secs total energy = -292.83625006 Ry Harris-Foulkes estimate = -292.83505772 Ry estimated scf accuracy < 0.00215482 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 2.8 total cpu time spent up to now is 65.4 secs total energy = -292.83590407 Ry Harris-Foulkes estimate = -292.83694140 Ry estimated scf accuracy < 0.06147680 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 2.0 total cpu time spent up to now is 72.9 secs total energy = -292.83648474 Ry Harris-Foulkes estimate = -292.83649533 Ry estimated scf accuracy < 0.00370399 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 79.8 secs total energy = -292.83648353 Ry Harris-Foulkes estimate = -292.83649154 Ry estimated scf accuracy < 0.00229616 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 86.5 secs total energy = -292.83647946 Ry Harris-Foulkes estimate = -292.83648481 Ry estimated scf accuracy < 0.00155956 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 1.0 total cpu time spent up to now is 93.2 secs total energy = -292.83647584 Ry Harris-Foulkes estimate = -292.83647998 Ry estimated scf accuracy < 0.00107641 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 99.9 secs total energy = -292.83647424 Ry Harris-Foulkes estimate = -292.83647624 Ry estimated scf accuracy < 0.00070603 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 106.6 secs total energy = -292.83646428 Ry Harris-Foulkes estimate = -292.83647440 Ry estimated scf accuracy < 0.00051461 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 113.4 secs total energy = -292.83646909 Ry Harris-Foulkes estimate = -292.83646908 Ry estimated scf accuracy < 0.00000069 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 121.0 secs total energy = -292.83646925 Ry Harris-Foulkes estimate = -292.83646925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 2.1 total cpu time spent up to now is 128.6 secs total energy = -292.83646925 Ry Harris-Foulkes estimate = -292.83646925 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.8 total cpu time spent up to now is 135.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5471 PWs) bands (ev): -9.2857 -9.2857 -9.0513 -9.0513 -6.7292 -6.7292 -6.7122 -6.7122 -6.7049 -6.7049 -6.6419 -6.6419 -4.5789 -4.5789 -4.5561 -4.5561 -4.5326 -4.5326 -4.5023 -4.5023 -4.4908 -4.4908 -4.4400 -4.4400 0.0541 0.0541 0.8724 0.8724 1.5239 1.5239 1.9931 1.9931 2.6759 2.6759 2.9636 2.9636 3.1272 3.1272 3.4749 3.4749 8.6963 8.6963 9.4280 9.4280 9.8011 9.8011 10.6917 10.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2671 ( 5475 PWs) bands (ev): -9.2440 -9.2440 -9.0524 -9.0524 -6.7273 -6.7273 -6.7125 -6.7125 -6.7060 -6.7060 -6.6554 -6.6554 -4.5780 -4.5780 -4.5567 -4.5567 -4.5343 -4.5343 -4.5090 -4.5090 -4.4910 -4.4910 -4.4587 -4.4587 -0.1713 -0.1713 0.2301 0.2301 1.6655 1.6655 2.6150 2.6150 2.9317 2.9317 3.1087 3.1087 3.4033 3.4033 3.5578 3.5578 8.2577 8.2577 8.8249 8.8249 9.4155 9.4155 10.2690 10.2690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5342 ( 5483 PWs) bands (ev): -9.1519 -9.1519 -9.0775 -9.0775 -6.7201 -6.7201 -6.7139 -6.7139 -6.7044 -6.7044 -6.6847 -6.6847 -4.5731 -4.5731 -4.5588 -4.5588 -4.5385 -4.5385 -4.5181 -4.5181 -4.4940 -4.4940 -4.4899 -4.4899 -0.4483 -0.4483 -0.3489 -0.3489 2.0674 2.0674 2.5412 2.5412 3.2159 3.2159 3.2648 3.2648 4.1433 4.1433 4.2344 4.2344 7.3974 7.3974 7.8003 7.8003 9.1599 9.1599 9.2456 9.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.0000 ( 5501 PWs) bands (ev): -9.2452 -9.2452 -9.0368 -9.0368 -6.7280 -6.7280 -6.7114 -6.7114 -6.7050 -6.7050 -6.6540 -6.6540 -4.5785 -4.5785 -4.5525 -4.5525 -4.5367 -4.5367 -4.5113 -4.5113 -4.4937 -4.4937 -4.4517 -4.4517 -0.2187 -0.2187 0.6612 0.6612 1.7739 1.7739 2.1752 2.1752 2.8162 2.8162 3.0783 3.0783 3.3013 3.3013 3.5827 3.5827 7.9251 7.9251 8.8078 8.8078 9.5863 9.5863 9.8529 9.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.2671 ( 5481 PWs) bands (ev): -9.2119 -9.2119 -9.0424 -9.0424 -6.7259 -6.7259 -6.7087 -6.7087 -6.7052 -6.7052 -6.6594 -6.6594 -4.5756 -4.5756 -4.5537 -4.5537 -4.5331 -4.5331 -4.5144 -4.5144 -4.4923 -4.4923 -4.4594 -4.4594 -0.2834 -0.2834 0.3001 0.3001 1.8653 1.8653 2.2628 2.2628 2.6452 2.6452 3.2201 3.2201 3.6266 3.6266 3.8134 3.8134 7.7727 7.7727 8.3760 8.3760 8.9572 8.9572 9.8585 9.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.5342 ( 5469 PWs) bands (ev): -9.1372 -9.1372 -9.0718 -9.0718 -6.7203 -6.7203 -6.7110 -6.7110 -6.6963 -6.6963 -6.6726 -6.6726 -4.5674 -4.5674 -4.5567 -4.5567 -4.5276 -4.5276 -4.5153 -4.5153 -4.4899 -4.4899 -4.4782 -4.4782 -0.3682 -0.3682 -0.2000 -0.2000 2.1796 2.1796 2.4476 2.4476 2.7600 2.7600 3.0369 3.0369 3.8552 3.8552 3.9348 3.9348 7.7295 7.7295 8.0679 8.0679 9.0282 9.0282 9.4613 9.4614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5331-0.0000 ( 5490 PWs) bands (ev): -9.1568 -9.1568 -9.0122 -9.0122 -6.7248 -6.7248 -6.7083 -6.7083 -6.7060 -6.7060 -6.6805 -6.6805 -4.5805 -4.5805 -4.5708 -4.5708 -4.5338 -4.5338 -4.5096 -4.5096 -4.4994 -4.4994 -4.4759 -4.4759 -0.6673 -0.6673 0.3524 0.3524 2.2365 2.2365 2.6175 2.6175 2.9485 2.9485 3.2834 3.2834 3.5707 3.5707 4.0354 4.0354 6.9566 6.9566 7.6257 7.6257 8.4929 8.4929 8.8142 8.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5331 0.2671 ( 5477 PWs) bands (ev): -9.1426 -9.1426 -9.0262 -9.0262 -6.7233 -6.7233 -6.7086 -6.7086 -6.6943 -6.6943 -6.6684 -6.6684 -4.5762 -4.5762 -4.5538 -4.5538 -4.5311 -4.5311 -4.5071 -4.5071 -4.4933 -4.4933 -4.4665 -4.4665 -0.5215 -0.5215 0.3822 0.3822 2.0243 2.0243 2.3505 2.3505 2.5803 2.5803 3.2000 3.2000 3.5362 3.5362 3.9286 3.9286 7.3219 7.3219 7.7914 7.7914 8.4729 8.4729 9.3743 9.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5331 0.5342 ( 5471 PWs) bands (ev): -9.1064 -9.1064 -9.0621 -9.0621 -6.7189 -6.7189 -6.7124 -6.7124 -6.6694 -6.6694 -6.6529 -6.6529 -4.5646 -4.5646 -4.5511 -4.5511 -4.5190 -4.5190 -4.4886 -4.4886 -4.4766 -4.4766 -4.4576 -4.4576 -0.1661 -0.1661 0.2177 0.2177 1.8904 1.8904 2.1905 2.1905 2.3908 2.3908 2.6532 2.6532 3.2689 3.2689 3.5080 3.5080 8.1021 8.1021 8.4156 8.4156 9.1261 9.1261 9.6069 9.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7996 0.0000 ( 5488 PWs) bands (ev): -9.1052 -9.1052 -9.0056 -9.0056 -6.7209 -6.7209 -6.7087 -6.7087 -6.7024 -6.7024 -6.6988 -6.6988 -4.5933 -4.5933 -4.5739 -4.5739 -4.5308 -4.5308 -4.5050 -4.5050 -4.5003 -4.5003 -4.4892 -4.4892 -0.8623 -0.8623 0.2206 0.2206 2.5686 2.5686 2.8872 2.8872 2.9482 2.9482 3.2396 3.2396 3.8885 3.8885 4.2299 4.2299 6.8335 6.8335 6.8861 6.8861 7.9054 7.9054 8.2425 8.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7996 0.2671 ( 5484 PWs) bands (ev): -9.1026 -9.1026 -9.0227 -9.0227 -6.7217 -6.7217 -6.7097 -6.7097 -6.6843 -6.6843 -6.6763 -6.6763 -4.5804 -4.5804 -4.5515 -4.5515 -4.5294 -4.5294 -4.5044 -4.5044 -4.4893 -4.4893 -4.4720 -4.4720 -0.6478 -0.6478 0.3776 0.3776 2.2465 2.2465 2.4383 2.4383 2.8265 2.8265 3.0651 3.0651 3.2185 3.2185 3.8592 3.8592 7.3953 7.3953 7.6358 7.6358 8.3601 8.3601 8.8365 8.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7996 0.5342 ( 5464 PWs) bands (ev): -9.0893 -9.0893 -9.0591 -9.0591 -6.7181 -6.7181 -6.7129 -6.7129 -6.6517 -6.6517 -6.6469 -6.6469 -4.5646 -4.5646 -4.5493 -4.5493 -4.5099 -4.5099 -4.4889 -4.4889 -4.4572 -4.4572 -4.4470 -4.4470 -0.0375 -0.0375 0.5824 0.5824 1.6847 1.6847 1.9252 1.9252 2.1189 2.1189 2.2766 2.2766 3.2615 3.2615 3.4559 3.4559 8.0622 8.0622 8.5396 8.5396 9.3774 9.3774 9.5505 9.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2080-0.0000 ( 5501 PWs) bands (ev): -9.2452 -9.2452 -9.0368 -9.0368 -6.7280 -6.7280 -6.7114 -6.7114 -6.7050 -6.7050 -6.6540 -6.6540 -4.5785 -4.5785 -4.5525 -4.5525 -4.5367 -4.5367 -4.5113 -4.5113 -4.4937 -4.4937 -4.4517 -4.4517 -0.2187 -0.2187 0.6612 0.6612 1.7739 1.7739 2.1752 2.1752 2.8162 2.8162 3.0783 3.0783 3.3013 3.3013 3.5827 3.5827 7.9251 7.9251 8.8078 8.8078 9.5863 9.5863 9.8529 9.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2080 0.2671 ( 5481 PWs) bands (ev): -9.2119 -9.2119 -9.0424 -9.0424 -6.7259 -6.7259 -6.7087 -6.7087 -6.7052 -6.7052 -6.6594 -6.6594 -4.5756 -4.5756 -4.5537 -4.5537 -4.5331 -4.5331 -4.5144 -4.5144 -4.4923 -4.4923 -4.4594 -4.4594 -0.2834 -0.2834 0.3001 0.3001 1.8653 1.8653 2.2628 2.2628 2.6452 2.6452 3.2201 3.2201 3.6266 3.6266 3.8134 3.8134 7.7727 7.7727 8.3760 8.3760 8.9572 8.9572 9.8585 9.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2080 0.5342 ( 5469 PWs) bands (ev): -9.1372 -9.1372 -9.0718 -9.0718 -6.7203 -6.7203 -6.7110 -6.7110 -6.6963 -6.6963 -6.6726 -6.6726 -4.5674 -4.5674 -4.5567 -4.5567 -4.5276 -4.5276 -4.5153 -4.5153 -4.4899 -4.4899 -4.4782 -4.4782 -0.3682 -0.3682 -0.2000 -0.2000 2.1796 2.1796 2.4476 2.4476 2.7600 2.7600 3.0369 3.0369 3.8552 3.8552 3.9348 3.9348 7.7295 7.7295 8.0679 8.0679 9.0282 9.0282 9.4613 9.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4746-0.0000 ( 5499 PWs) bands (ev): -9.1687 -9.1687 -9.0037 -9.0037 -6.7273 -6.7273 -6.7089 -6.7089 -6.7053 -6.7053 -6.6754 -6.6754 -4.5829 -4.5829 -4.5678 -4.5678 -4.5342 -4.5342 -4.5092 -4.5092 -4.5009 -4.5009 -4.4716 -4.4716 -0.6194 -0.6194 0.4401 0.4401 1.9674 1.9674 2.5596 2.5596 3.0332 3.0332 3.3531 3.3531 3.5699 3.5699 3.9784 3.9784 6.7399 6.7399 7.6764 7.6764 8.5571 8.5571 9.0333 9.0333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4746 0.2671 ( 5480 PWs) bands (ev): -9.1526 -9.1526 -9.0197 -9.0197 -6.7243 -6.7243 -6.7072 -6.7072 -6.6967 -6.6967 -6.6639 -6.6639 -4.5735 -4.5735 -4.5592 -4.5592 -4.5290 -4.5290 -4.5071 -4.5071 -4.4902 -4.4902 -4.4653 -4.4653 -0.4755 -0.4755 0.4868 0.4868 1.9521 1.9521 2.0885 2.0885 2.6729 2.6729 3.1684 3.1684 3.6549 3.6549 3.8084 3.8084 7.1864 7.1864 7.7753 7.7753 8.6958 8.6958 9.4405 9.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4746 0.5342 ( 5459 PWs) bands (ev): -9.1114 -9.1114 -9.0609 -9.0609 -6.7192 -6.7192 -6.7104 -6.7104 -6.6733 -6.6733 -6.6485 -6.6485 -4.5614 -4.5614 -4.5527 -4.5527 -4.5237 -4.5237 -4.4833 -4.4833 -4.4752 -4.4752 -4.4567 -4.4567 -0.1167 -0.1167 0.3040 0.3040 1.8405 1.8405 2.1507 2.1507 2.3388 2.3388 2.6651 2.6651 3.2477 3.2477 3.3386 3.3386 8.0937 8.0937 8.6529 8.6529 9.0887 9.0887 9.7560 9.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7411-0.0000 ( 5505 PWs) bands (ev): -9.1054 -9.1054 -9.0054 -9.0054 -6.7227 -6.7227 -6.7081 -6.7081 -6.7045 -6.7045 -6.6957 -6.6957 -4.5965 -4.5965 -4.5702 -4.5702 -4.5319 -4.5319 -4.5074 -4.5074 -4.4983 -4.4983 -4.4883 -4.4883 -0.8667 -0.8667 0.2422 0.2422 2.3892 2.3892 2.8976 2.8976 3.0377 3.0377 3.3160 3.3160 3.9292 3.9292 4.2499 4.2499 6.4591 6.4591 7.0492 7.0492 7.9169 7.9169 8.3984 8.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7411 0.2671 ( 5487 PWs) bands (ev): -9.1028 -9.1028 -9.0226 -9.0226 -6.7223 -6.7223 -6.7086 -6.7086 -6.6891 -6.6891 -6.6721 -6.6721 -4.5789 -4.5789 -4.5571 -4.5571 -4.5271 -4.5271 -4.5038 -4.5038 -4.4865 -4.4865 -4.4738 -4.4738 -0.6505 -0.6505 0.3939 0.3939 2.1783 2.1783 2.4514 2.4514 2.7585 2.7585 3.0283 3.0283 3.4460 3.4460 3.8220 3.8220 7.0170 7.0170 7.8324 7.8324 8.5067 8.5067 8.8689 8.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7411 0.5342 ( 5466 PWs) bands (ev): -9.0894 -9.0894 -9.0590 -9.0590 -6.7187 -6.7187 -6.7117 -6.7117 -6.6581 -6.6581 -6.6410 -6.6410 -4.5638 -4.5638 -4.5488 -4.5488 -4.5180 -4.5180 -4.4807 -4.4807 -4.4570 -4.4570 -4.4484 -4.4484 -0.0327 -0.0327 0.5938 0.5938 1.6229 1.6229 1.7717 1.7717 2.1914 2.1914 2.5202 2.5202 3.2045 3.2045 3.3911 3.3911 7.8785 7.8785 8.6928 8.6928 9.2857 9.2857 9.7633 9.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5916 0.0000 ( 5483 PWs) bands (ev): -9.1265 -9.1265 -9.0358 -9.0358 -6.7193 -6.7193 -6.7078 -6.7078 -6.7069 -6.7069 -6.6911 -6.6911 -4.5861 -4.5861 -4.5653 -4.5653 -4.5335 -4.5335 -4.5102 -4.5102 -4.5000 -4.5000 -4.4823 -4.4823 -0.7696 -0.7696 0.2689 0.2689 2.5103 2.5103 2.7652 2.7652 2.8824 2.8824 3.1617 3.1617 3.7842 3.7842 4.0717 4.0717 7.1134 7.1134 7.6173 7.6173 8.2738 8.2738 8.4837 8.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5916 0.2671 ( 5478 PWs) bands (ev): -9.1175 -9.1175 -9.0443 -9.0443 -6.7211 -6.7211 -6.7105 -6.7105 -6.6917 -6.6917 -6.6764 -6.6764 -4.5776 -4.5776 -4.5534 -4.5534 -4.5313 -4.5313 -4.5075 -4.5075 -4.4961 -4.4961 -4.4702 -4.4702 -0.6181 -0.6181 0.2622 0.2622 2.0795 2.0795 2.4072 2.4072 2.9271 2.9271 3.2079 3.2079 3.5002 3.5002 4.0413 4.0413 7.2791 7.2791 7.7123 7.7123 8.4188 8.4188 9.1438 9.1438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5916 0.5342 ( 5476 PWs) bands (ev): -9.0944 -9.0944 -9.0666 -9.0666 -6.7192 -6.7192 -6.7141 -6.7141 -6.6661 -6.6661 -6.6585 -6.6585 -4.5665 -4.5665 -4.5527 -4.5527 -4.5136 -4.5136 -4.4948 -4.4948 -4.4766 -4.4766 -4.4621 -4.4621 -0.2595 -0.2595 0.0892 0.0892 1.8103 1.8103 2.1386 2.1386 2.6290 2.6290 2.9287 2.9287 3.3627 3.3627 3.6573 3.6573 7.6834 7.6834 8.1705 8.1705 9.2784 9.2784 9.4899 9.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3251 0.0000 ( 5479 PWs) bands (ev): -9.2127 -9.2127 -9.0596 -9.0596 -6.7226 -6.7226 -6.7104 -6.7104 -6.7057 -6.7057 -6.6682 -6.6682 -4.5722 -4.5722 -4.5543 -4.5543 -4.5387 -4.5387 -4.5204 -4.5204 -4.4870 -4.4870 -4.4645 -4.4645 -0.4131 -0.4131 0.4565 0.4565 2.2171 2.2171 2.4871 2.4871 2.7093 2.7093 3.0466 3.0466 3.3021 3.3021 3.7741 3.7741 7.8640 7.8640 8.7059 8.7059 9.2058 9.2058 9.8288 9.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3251 0.2671 ( 5493 PWs) bands (ev): -9.1843 -9.1843 -9.0597 -9.0597 -6.7236 -6.7236 -6.7095 -6.7095 -6.7031 -6.7031 -6.6709 -6.6709 -4.5751 -4.5751 -4.5499 -4.5499 -4.5368 -4.5368 -4.5176 -4.5176 -4.4954 -4.4954 -4.4668 -4.4668 -0.4635 -0.4635 0.1388 0.1388 2.2015 2.2015 2.4671 2.4671 2.7066 2.7066 3.2617 3.2617 3.6707 3.6707 3.8995 3.8995 7.5865 7.5865 8.2185 8.2185 8.8199 8.8199 9.6799 9.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3251 0.5342 ( 5488 PWs) bands (ev): -9.1228 -9.1228 -9.0748 -9.0748 -6.7208 -6.7208 -6.7148 -6.7148 -6.6922 -6.6922 -6.6791 -6.6791 -4.5707 -4.5707 -4.5567 -4.5567 -4.5257 -4.5257 -4.5142 -4.5142 -4.4994 -4.4994 -4.4820 -4.4820 -0.5193 -0.5193 -0.3344 -0.3344 2.4208 2.4208 2.6410 2.6410 2.8361 2.8361 3.1557 3.1557 3.8884 3.8884 4.0538 4.0538 7.4373 7.4373 7.6676 7.6676 9.0889 9.0889 9.3628 9.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0585-0.0000 ( 5469 PWs) bands (ev): -9.2670 -9.2670 -9.0636 -9.0636 -6.7264 -6.7264 -6.7117 -6.7117 -6.7052 -6.7052 -6.6507 -6.6507 -4.5750 -4.5750 -4.5554 -4.5554 -4.5323 -4.5323 -4.5162 -4.5162 -4.4815 -4.4815 -4.4494 -4.4494 -0.1113 -0.1113 0.6400 0.6400 2.0055 2.0055 2.1372 2.1372 2.6329 2.6329 2.9120 2.9120 3.1661 3.1661 3.5569 3.5569 8.4774 8.4774 9.2885 9.2885 9.7338 9.7338 10.5936 10.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0585 0.2671 ( 5492 PWs) bands (ev): -9.2279 -9.2279 -9.0617 -9.0617 -6.7261 -6.7261 -6.7114 -6.7114 -6.7063 -6.7063 -6.6627 -6.6627 -4.5774 -4.5774 -4.5541 -4.5541 -4.5341 -4.5341 -4.5168 -4.5168 -4.4891 -4.4891 -4.4653 -4.4653 -0.3154 -0.3154 0.1258 0.1258 1.9794 1.9794 2.7130 2.7130 2.9545 2.9545 3.1266 3.1266 3.4199 3.4199 3.6044 3.6044 8.0025 8.0025 8.6206 8.6206 9.4792 9.4792 10.1082 10.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0585 0.5342 ( 5484 PWs) bands (ev): -9.1432 -9.1432 -9.0786 -9.0786 -6.7216 -6.7216 -6.7141 -6.7141 -6.7040 -6.7040 -6.6879 -6.6879 -4.5745 -4.5745 -4.5595 -4.5595 -4.5371 -4.5371 -4.5190 -4.5190 -4.5013 -4.5013 -4.4900 -4.4900 -0.5560 -0.5560 -0.4314 -0.4314 2.3221 2.3221 2.7289 2.7289 3.1851 3.1851 3.3009 3.3009 4.1048 4.1048 4.2935 4.2935 7.1765 7.1765 7.6879 7.6879 9.1223 9.1224 9.2721 9.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4160-0.0000 ( 5490 PWs) bands (ev): -9.1568 -9.1568 -9.0122 -9.0122 -6.7248 -6.7248 -6.7083 -6.7083 -6.7060 -6.7060 -6.6805 -6.6805 -4.5805 -4.5805 -4.5708 -4.5708 -4.5338 -4.5338 -4.5096 -4.5096 -4.4994 -4.4994 -4.4759 -4.4759 -0.6673 -0.6673 0.3524 0.3524 2.2365 2.2365 2.6175 2.6175 2.9485 2.9485 3.2834 3.2834 3.5707 3.5707 4.0354 4.0354 6.9566 6.9566 7.6257 7.6257 8.4929 8.4929 8.8142 8.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4160 0.2671 ( 5477 PWs) bands (ev): -9.1426 -9.1426 -9.0262 -9.0262 -6.7233 -6.7233 -6.7086 -6.7086 -6.6943 -6.6943 -6.6684 -6.6684 -4.5762 -4.5762 -4.5538 -4.5538 -4.5311 -4.5311 -4.5071 -4.5071 -4.4933 -4.4933 -4.4665 -4.4665 -0.5215 -0.5215 0.3822 0.3822 2.0243 2.0243 2.3505 2.3505 2.5803 2.5803 3.2000 3.2000 3.5362 3.5362 3.9286 3.9286 7.3219 7.3219 7.7914 7.7914 8.4729 8.4729 9.3743 9.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4160 0.5342 ( 5471 PWs) bands (ev): -9.1064 -9.1064 -9.0621 -9.0621 -6.7189 -6.7189 -6.7124 -6.7124 -6.6694 -6.6694 -6.6529 -6.6529 -4.5646 -4.5646 -4.5511 -4.5511 -4.5190 -4.5190 -4.4886 -4.4886 -4.4766 -4.4766 -4.4576 -4.4576 -0.1661 -0.1661 0.2177 0.2177 1.8904 1.8904 2.1905 2.1905 2.3908 2.3908 2.6532 2.6532 3.2689 3.2689 3.5080 3.5080 8.1021 8.1021 8.4156 8.4156 9.1261 9.1261 9.6069 9.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6826-0.0000 ( 5505 PWs) bands (ev): -9.1054 -9.1054 -9.0054 -9.0054 -6.7227 -6.7227 -6.7081 -6.7081 -6.7045 -6.7045 -6.6957 -6.6957 -4.5965 -4.5965 -4.5702 -4.5702 -4.5319 -4.5319 -4.5074 -4.5074 -4.4983 -4.4983 -4.4883 -4.4883 -0.8667 -0.8667 0.2422 0.2422 2.3892 2.3892 2.8976 2.8976 3.0377 3.0377 3.3160 3.3160 3.9292 3.9292 4.2499 4.2499 6.4591 6.4591 7.0492 7.0492 7.9169 7.9169 8.3984 8.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6826 0.2671 ( 5487 PWs) bands (ev): -9.1028 -9.1028 -9.0226 -9.0226 -6.7223 -6.7223 -6.7086 -6.7086 -6.6891 -6.6891 -6.6721 -6.6721 -4.5789 -4.5789 -4.5571 -4.5571 -4.5271 -4.5271 -4.5038 -4.5038 -4.4865 -4.4865 -4.4738 -4.4738 -0.6505 -0.6505 0.3939 0.3939 2.1783 2.1783 2.4514 2.4514 2.7585 2.7585 3.0283 3.0283 3.4460 3.4460 3.8220 3.8220 7.0170 7.0170 7.8324 7.8324 8.5067 8.5067 8.8689 8.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6826 0.5342 ( 5466 PWs) bands (ev): -9.0894 -9.0894 -9.0590 -9.0590 -6.7187 -6.7187 -6.7117 -6.7117 -6.6581 -6.6581 -6.6410 -6.6410 -4.5638 -4.5638 -4.5488 -4.5488 -4.5180 -4.5180 -4.4807 -4.4807 -4.4570 -4.4570 -4.4484 -4.4484 -0.0327 -0.0327 0.5938 0.5938 1.6229 1.6229 1.7717 1.7717 2.1914 2.1914 2.5202 2.5202 3.2045 3.2045 3.3911 3.3911 7.8785 7.8785 8.6928 8.6928 9.2857 9.2857 9.7633 9.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9491-0.0000 ( 5478 PWs) bands (ev): -9.1013 -9.1013 -9.0575 -9.0575 -6.7163 -6.7163 -6.7081 -6.7081 -6.7064 -6.7064 -6.6970 -6.6970 -4.5914 -4.5914 -4.5580 -4.5580 -4.5351 -4.5351 -4.5096 -4.5096 -4.5040 -4.5040 -4.4831 -4.4831 -0.8216 -0.8216 0.2532 0.2532 2.4903 2.4903 2.7876 2.7876 2.9323 2.9323 3.1913 3.1913 4.0022 4.0022 4.0693 4.0693 6.8769 6.8769 7.6981 7.6981 8.2804 8.2804 8.3985 8.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9491 0.2671 ( 5492 PWs) bands (ev): -9.0968 -9.0968 -9.0614 -9.0614 -6.7200 -6.7200 -6.7110 -6.7110 -6.6926 -6.6926 -6.6786 -6.6786 -4.5778 -4.5778 -4.5558 -4.5558 -4.5313 -4.5313 -4.5078 -4.5078 -4.4946 -4.4946 -4.4731 -4.4731 -0.6672 -0.6672 0.2276 0.2276 2.0329 2.0329 2.4664 2.4664 3.0852 3.0852 3.1411 3.1411 3.6624 3.6624 4.0865 4.0865 6.9437 6.9437 7.7718 7.7718 8.6034 8.6034 8.9957 8.9957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9491 0.5342 ( 5485 PWs) bands (ev): -9.0854 -9.0854 -9.0718 -9.0718 -6.7200 -6.7200 -6.7137 -6.7137 -6.6697 -6.6697 -6.6566 -6.6566 -4.5662 -4.5662 -4.5547 -4.5547 -4.5173 -4.5173 -4.4898 -4.4898 -4.4759 -4.4759 -4.4668 -4.4668 -0.3040 -0.3040 0.0398 0.0398 1.7325 1.7325 2.1122 2.1122 2.7786 2.7786 3.1174 3.1174 3.4417 3.4417 3.6637 3.6637 7.3599 7.3599 8.0849 8.0849 9.3011 9.3011 9.6022 9.6022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3836 0.0000 ( 5489 PWs) bands (ev): -9.1598 -9.1598 -9.1028 -9.1028 -6.7144 -6.7144 -6.7089 -6.7089 -6.7043 -6.7043 -6.6879 -6.6879 -4.5697 -4.5697 -4.5507 -4.5507 -4.5418 -4.5418 -4.5231 -4.5231 -4.4934 -4.4934 -4.4716 -4.4716 -0.5841 -0.5841 0.3714 0.3714 2.3656 2.3656 2.5413 2.5413 2.7665 2.7665 3.1449 3.1449 3.6403 3.6403 3.8738 3.8738 7.3803 7.3803 8.7841 8.7841 8.8936 8.8936 9.7741 9.7789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3836 0.2671 ( 5491 PWs) bands (ev): -9.1400 -9.1400 -9.0936 -9.0936 -6.7193 -6.7193 -6.7116 -6.7116 -6.6986 -6.6986 -6.6854 -6.6854 -4.5722 -4.5722 -4.5525 -4.5525 -4.5386 -4.5386 -4.5176 -4.5176 -4.5009 -4.5009 -4.4730 -4.4730 -0.6233 -0.6233 0.0454 0.0454 2.2143 2.2143 2.6291 2.6291 3.0540 3.0540 3.2491 3.2491 3.8703 3.8703 3.9998 3.9998 7.2085 7.2085 7.7831 7.7831 9.0006 9.0006 9.4674 9.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3836 0.5342 ( 5493 PWs) bands (ev): -9.1020 -9.1020 -9.0841 -9.0841 -6.7217 -6.7217 -6.7168 -6.7168 -6.6912 -6.6912 -6.6840 -6.6840 -4.5710 -4.5710 -4.5620 -4.5620 -4.5228 -4.5228 -4.5136 -4.5136 -4.5047 -4.5047 -4.4882 -4.4882 -0.6520 -0.6520 -0.4413 -0.4413 2.4108 2.4108 2.7578 2.7578 3.1820 3.1820 3.3135 3.3135 4.0151 4.0151 4.1878 4.1878 6.9597 6.9597 7.1854 7.1854 9.2344 9.2344 9.3401 9.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1171-0.0000 ( 5490 PWs) bands (ev): -9.2179 -9.2179 -9.1000 -9.1000 -6.7181 -6.7181 -6.7101 -6.7101 -6.7053 -6.7053 -6.6722 -6.6722 -4.5654 -4.5654 -4.5518 -4.5518 -4.5372 -4.5372 -4.5283 -4.5283 -4.4802 -4.4802 -4.4655 -4.4655 -0.3811 -0.3811 0.4728 0.4728 2.1723 2.1723 2.5106 2.5106 2.7964 2.7964 3.0355 3.0355 3.2336 3.2336 3.7124 3.7124 7.8373 7.8373 8.9772 8.9772 9.4757 9.4757 10.4519 10.4519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1171 0.2671 ( 5512 PWs) bands (ev): -9.1861 -9.1861 -9.0898 -9.0898 -6.7222 -6.7222 -6.7093 -6.7093 -6.7059 -6.7059 -6.6799 -6.6799 -4.5737 -4.5737 -4.5515 -4.5515 -4.5348 -4.5348 -4.5269 -4.5269 -4.4940 -4.4940 -4.4744 -4.4744 -0.5534 -0.5534 -0.0059 -0.0059 2.4340 2.4340 2.7573 2.7573 3.0544 3.0544 3.2541 3.2541 3.5705 3.5705 3.7423 3.7423 7.4890 7.4890 8.0060 8.0060 9.5973 9.5973 10.0423 10.0424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1171 0.5342 ( 5485 PWs) bands (ev): -9.1219 -9.1219 -9.0845 -9.0845 -6.7235 -6.7235 -6.7161 -6.7161 -6.7025 -6.7025 -6.6944 -6.6944 -4.5756 -4.5756 -4.5635 -4.5635 -4.5347 -4.5347 -4.5214 -4.5214 -4.5106 -4.5106 -4.4938 -4.4938 -0.7383 -0.7383 -0.5708 -0.5708 2.8089 2.8089 3.0000 3.0000 3.2338 3.2338 3.3880 3.3880 4.0988 4.0988 4.4187 4.4187 6.6805 6.6805 7.2423 7.2423 9.1418 9.1418 9.3056 9.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1495-0.0000 ( 5479 PWs) bands (ev): -9.2127 -9.2127 -9.0596 -9.0596 -6.7226 -6.7226 -6.7104 -6.7104 -6.7057 -6.7057 -6.6682 -6.6682 -4.5722 -4.5722 -4.5543 -4.5543 -4.5387 -4.5387 -4.5204 -4.5204 -4.4870 -4.4870 -4.4645 -4.4645 -0.4131 -0.4131 0.4565 0.4565 2.2171 2.2171 2.4871 2.4871 2.7093 2.7093 3.0466 3.0466 3.3021 3.3021 3.7741 3.7741 7.8640 7.8640 8.7059 8.7059 9.2058 9.2058 9.8288 9.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1495 0.2671 ( 5493 PWs) bands (ev): -9.1843 -9.1843 -9.0597 -9.0597 -6.7236 -6.7236 -6.7095 -6.7095 -6.7031 -6.7031 -6.6709 -6.6709 -4.5751 -4.5751 -4.5499 -4.5499 -4.5368 -4.5368 -4.5176 -4.5176 -4.4954 -4.4954 -4.4668 -4.4668 -0.4635 -0.4635 0.1388 0.1388 2.2015 2.2015 2.4671 2.4671 2.7066 2.7066 3.2617 3.2617 3.6707 3.6707 3.8995 3.8995 7.5865 7.5865 8.2185 8.2185 8.8199 8.8199 9.6799 9.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1495 0.5342 ( 5488 PWs) bands (ev): -9.1228 -9.1228 -9.0748 -9.0748 -6.7208 -6.7208 -6.7148 -6.7148 -6.6922 -6.6922 -6.6791 -6.6791 -4.5707 -4.5707 -4.5567 -4.5567 -4.5257 -4.5257 -4.5142 -4.5142 -4.4994 -4.4994 -4.4820 -4.4820 -0.5193 -0.5193 -0.3344 -0.3344 2.4208 2.4208 2.6410 2.6410 2.8361 2.8361 3.1557 3.1557 3.8884 3.8884 4.0538 4.0538 7.4372 7.4372 7.6676 7.6676 9.0889 9.0889 9.3628 9.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6240 0.0000 ( 5488 PWs) bands (ev): -9.1052 -9.1052 -9.0056 -9.0056 -6.7209 -6.7209 -6.7087 -6.7087 -6.7024 -6.7024 -6.6988 -6.6988 -4.5933 -4.5933 -4.5739 -4.5739 -4.5308 -4.5308 -4.5050 -4.5050 -4.5003 -4.5003 -4.4892 -4.4892 -0.8623 -0.8623 0.2206 0.2206 2.5686 2.5686 2.8872 2.8872 2.9482 2.9482 3.2396 3.2396 3.8885 3.8885 4.2299 4.2299 6.8335 6.8335 6.8861 6.8861 7.9054 7.9054 8.2425 8.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6240 0.2671 ( 5484 PWs) bands (ev): -9.1026 -9.1026 -9.0227 -9.0227 -6.7217 -6.7217 -6.7097 -6.7097 -6.6843 -6.6843 -6.6763 -6.6763 -4.5804 -4.5804 -4.5515 -4.5515 -4.5294 -4.5294 -4.5044 -4.5044 -4.4893 -4.4893 -4.4720 -4.4720 -0.6478 -0.6478 0.3776 0.3776 2.2465 2.2465 2.4383 2.4383 2.8265 2.8265 3.0651 3.0651 3.2185 3.2185 3.8592 3.8592 7.3953 7.3953 7.6358 7.6358 8.3601 8.3601 8.8365 8.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6240 0.5342 ( 5464 PWs) bands (ev): -9.0893 -9.0893 -9.0591 -9.0591 -6.7181 -6.7181 -6.7129 -6.7129 -6.6517 -6.6517 -6.6469 -6.6469 -4.5646 -4.5646 -4.5493 -4.5493 -4.5099 -4.5099 -4.4889 -4.4889 -4.4572 -4.4572 -4.4470 -4.4470 -0.0375 -0.0375 0.5824 0.5824 1.6847 1.6847 1.9252 1.9252 2.1189 2.1189 2.2766 2.2766 3.2615 3.2615 3.4559 3.4559 8.0622 8.0622 8.5396 8.5396 9.3774 9.3774 9.5505 9.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3575 0.0000 ( 5483 PWs) bands (ev): -9.1265 -9.1265 -9.0358 -9.0358 -6.7193 -6.7193 -6.7078 -6.7078 -6.7069 -6.7069 -6.6911 -6.6911 -4.5861 -4.5861 -4.5653 -4.5653 -4.5335 -4.5335 -4.5102 -4.5102 -4.5000 -4.5000 -4.4823 -4.4823 -0.7696 -0.7696 0.2689 0.2689 2.5103 2.5103 2.7652 2.7652 2.8824 2.8824 3.1617 3.1617 3.7842 3.7842 4.0717 4.0717 7.1134 7.1134 7.6173 7.6173 8.2738 8.2738 8.4837 8.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3575 0.2671 ( 5478 PWs) bands (ev): -9.1175 -9.1175 -9.0443 -9.0443 -6.7211 -6.7211 -6.7105 -6.7105 -6.6917 -6.6917 -6.6764 -6.6764 -4.5776 -4.5776 -4.5534 -4.5534 -4.5313 -4.5313 -4.5075 -4.5075 -4.4961 -4.4961 -4.4702 -4.4702 -0.6181 -0.6181 0.2622 0.2622 2.0795 2.0795 2.4072 2.4072 2.9271 2.9271 3.2079 3.2079 3.5002 3.5002 4.0413 4.0413 7.2791 7.2791 7.7123 7.7123 8.4188 8.4188 9.1438 9.1438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3575 0.5342 ( 5476 PWs) bands (ev): -9.0944 -9.0944 -9.0666 -9.0666 -6.7192 -6.7192 -6.7141 -6.7141 -6.6661 -6.6661 -6.6585 -6.6585 -4.5665 -4.5665 -4.5527 -4.5527 -4.5136 -4.5136 -4.4948 -4.4948 -4.4766 -4.4766 -4.4621 -4.4621 -0.2595 -0.2595 0.0892 0.0892 1.8103 1.8103 2.1386 2.1386 2.6290 2.6290 2.9287 2.9287 3.3627 3.3627 3.6573 3.6573 7.6834 7.6834 8.1705 8.1705 9.2784 9.2784 9.4899 9.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0909 0.0000 ( 5489 PWs) bands (ev): -9.1598 -9.1598 -9.1028 -9.1028 -6.7144 -6.7144 -6.7089 -6.7089 -6.7043 -6.7043 -6.6879 -6.6879 -4.5697 -4.5697 -4.5507 -4.5507 -4.5418 -4.5418 -4.5231 -4.5231 -4.4934 -4.4934 -4.4716 -4.4716 -0.5841 -0.5841 0.3714 0.3714 2.3656 2.3656 2.5413 2.5413 2.7665 2.7665 3.1449 3.1449 3.6403 3.6403 3.8738 3.8738 7.3803 7.3803 8.7841 8.7841 8.8936 8.8936 9.7741 9.7797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0909 0.2671 ( 5491 PWs) bands (ev): -9.1400 -9.1400 -9.0936 -9.0936 -6.7193 -6.7193 -6.7116 -6.7116 -6.6986 -6.6986 -6.6854 -6.6854 -4.5722 -4.5722 -4.5525 -4.5525 -4.5386 -4.5386 -4.5176 -4.5176 -4.5009 -4.5009 -4.4730 -4.4730 -0.6233 -0.6233 0.0454 0.0454 2.2143 2.2143 2.6291 2.6291 3.0540 3.0540 3.2491 3.2491 3.8703 3.8703 3.9998 3.9998 7.2085 7.2085 7.7831 7.7831 9.0006 9.0006 9.4674 9.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0909 0.5342 ( 5493 PWs) bands (ev): -9.1020 -9.1020 -9.0841 -9.0841 -6.7217 -6.7217 -6.7168 -6.7168 -6.6912 -6.6912 -6.6840 -6.6840 -4.5710 -4.5710 -4.5620 -4.5620 -4.5228 -4.5228 -4.5136 -4.5136 -4.5047 -4.5047 -4.4882 -4.4882 -0.6520 -0.6520 -0.4413 -0.4413 2.4108 2.4108 2.7578 2.7578 3.1820 3.1820 3.3135 3.3135 4.0151 4.0151 4.1878 4.1878 6.9597 6.9597 7.1854 7.1854 9.2344 9.2344 9.3401 9.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4237 0.0000 ( 5468 PWs) bands (ev): -9.1561 -9.1561 -9.1554 -9.1554 -6.7124 -6.7124 -6.7092 -6.7092 -6.6974 -6.6974 -6.6926 -6.6926 -4.5573 -4.5573 -4.5482 -4.5482 -4.5468 -4.5468 -4.5287 -4.5287 -4.4895 -4.4895 -4.4671 -4.4671 -0.4911 -0.4911 0.4203 0.4203 2.3135 2.3135 2.4030 2.4030 2.7343 2.7343 3.2438 3.2438 3.6059 3.6059 3.7201 3.7201 7.3681 7.3681 8.8311 8.8311 9.3449 9.3449 10.4841 10.4841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4237 0.2671 ( 5510 PWs) bands (ev): -9.1351 -9.1351 -9.1340 -9.1340 -6.7190 -6.7190 -6.7097 -6.7097 -6.6984 -6.6984 -6.6956 -6.6956 -4.5681 -4.5681 -4.5560 -4.5560 -4.5362 -4.5362 -4.5266 -4.5266 -4.5015 -4.5015 -4.4761 -4.4761 -0.6521 -0.6521 -0.0579 -0.0579 2.5683 2.5683 2.8476 2.8476 2.9615 2.9615 3.3159 3.3159 3.7971 3.7971 3.8891 3.8891 7.1491 7.1491 7.6674 7.6674 9.6468 9.6468 10.0616 10.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4237 0.5342 ( 5502 PWs) bands (ev): -9.0996 -9.0996 -9.0990 -9.0990 -6.7239 -6.7239 -6.7182 -6.7182 -6.7000 -6.7000 -6.6991 -6.6991 -4.5739 -4.5739 -4.5685 -4.5685 -4.5338 -4.5338 -4.5229 -4.5229 -4.5135 -4.5135 -4.4964 -4.4964 -0.8168 -0.8168 -0.6323 -0.6323 2.9600 2.9600 3.1043 3.1043 3.3606 3.3606 3.4380 3.4380 4.1574 4.1574 4.5289 4.5289 6.3820 6.3820 6.9078 6.9078 9.1828 9.1828 9.3392 9.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7110 ev ! total energy = -292.83646925 Ry Harris-Foulkes estimate = -292.83646925 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.44419445 Ry hartree contribution = 62.49323405 Ry xc contribution = -81.67230442 Ry ewald contribution = -196.21320443 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file TlBr.save init_run : 2.82s CPU 3.14s WALL ( 1 calls) electrons : 125.05s CPU 131.40s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 2.71s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 103.47s CPU 109.18s WALL ( 17 calls) sum_band : 20.71s CPU 20.92s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.08s WALL ( 17 calls) newd : 0.68s CPU 0.71s WALL ( 17 calls) mix_rho : 0.07s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.27s WALL ( 2100 calls) cegterg : 99.54s CPU 100.57s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 2.65s CPU 2.31s WALL ( 1020 calls) addusdens : 0.46s CPU 0.46s WALL ( 17 calls) Called by *egterg: h_psi : 79.21s CPU 80.13s WALL ( 3144 calls) s_psi : 2.88s CPU 2.92s WALL ( 3144 calls) g_psi : 0.12s CPU 0.12s WALL ( 2064 calls) cdiaghg : 12.42s CPU 12.67s WALL ( 3024 calls) cegterg:over : 1.97s CPU 1.91s WALL ( 2064 calls) cegterg:upda : 1.64s CPU 1.66s WALL ( 2064 calls) cegterg:last : 0.78s CPU 0.76s WALL ( 1020 calls) cdiaghg:chol : 0.74s CPU 0.76s WALL ( 3024 calls) cdiaghg:inve : 0.47s CPU 0.42s WALL ( 3024 calls) cdiaghg:para : 0.62s CPU 0.70s WALL ( 6048 calls) Called by h_psi: h_psi:vloc : 74.26s CPU 75.08s WALL ( 3144 calls) h_psi:vnl : 4.77s CPU 4.87s WALL ( 3144 calls) add_vuspsi : 2.20s CPU 2.31s WALL ( 3144 calls) General routines calbec : 3.18s CPU 3.40s WALL ( 4164 calls) fft : 0.14s CPU 0.18s WALL ( 521 calls) ffts : 0.04s CPU 0.04s WALL ( 136 calls) fftw : 84.85s CPU 85.84s WALL ( 548672 calls) interpolate : 0.08s CPU 0.09s WALL ( 136 calls) Parallel routines fft_scatter : 22.02s CPU 23.30s WALL ( 549329 calls) PWSCF : 2m12.11s CPU 2m24.60s WALL This run was terminated on: 16: 6:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=