Program PWSCF v.5.1.1 starts on 2Nov2015 at 7:41:22 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 152 45 13 8244 1311 211 Max 153 46 14 8246 1346 215 Sum 7325 2171 637 395745 63859 10185 bravais-lattice index = 14 lattice parameter (alat) = 12.2807 a.u. unit-cell volume = 1425.7553 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.280677 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Tl read from file: /home/autes/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. # 3 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) V 13.00 50.94150 V( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 39 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0320000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0320000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0320000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0320000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0320000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0320000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0320000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0320000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0320000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0320000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0320000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0320000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0320000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0320000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0320000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0320000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), 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 = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 395745 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 63859 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 360, 92) NL pseudopotentials 0.75 Mb ( 180, 272) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.06 Mb ( 8245) G-vector shells 0.01 Mb ( 1212) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 360, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 75.99301, renormalised to 76.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 56.5 secs per-process dynamical memory: 90.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 2.4 total cpu time spent up to now is 143.0 secs total energy = -578.96230139 Ry Harris-Foulkes estimate = -579.16516911 Ry estimated scf accuracy < 0.49082513 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 188.3 secs total energy = -578.98666259 Ry Harris-Foulkes estimate = -579.01515960 Ry estimated scf accuracy < 0.06867290 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 4.0 total cpu time spent up to now is 242.2 secs total energy = -578.98460662 Ry Harris-Foulkes estimate = -579.02086180 Ry estimated scf accuracy < 0.36621159 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 285.8 secs total energy = -578.98691701 Ry Harris-Foulkes estimate = -579.01661163 Ry estimated scf accuracy < 1.38551727 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 328.0 secs total energy = -579.00246380 Ry Harris-Foulkes estimate = -579.00304451 Ry estimated scf accuracy < 0.01046521 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.4 total cpu time spent up to now is 372.1 secs total energy = -578.99961387 Ry Harris-Foulkes estimate = -579.00601304 Ry estimated scf accuracy < 0.29910037 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.2 total cpu time spent up to now is 415.3 secs total energy = -579.00303671 Ry Harris-Foulkes estimate = -579.00314735 Ry estimated scf accuracy < 0.00280682 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 2.0 total cpu time spent up to now is 455.4 secs total energy = -579.00311044 Ry Harris-Foulkes estimate = -579.00314082 Ry estimated scf accuracy < 0.00030296 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 3.2 total cpu time spent up to now is 503.5 secs total energy = -579.00307426 Ry Harris-Foulkes estimate = -579.00322377 Ry estimated scf accuracy < 0.00709779 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-07, avg # of iterations = 2.0 total cpu time spent up to now is 545.9 secs total energy = -579.00314510 Ry Harris-Foulkes estimate = -579.00315563 Ry estimated scf accuracy < 0.00004329 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 588.8 secs total energy = -579.00314498 Ry Harris-Foulkes estimate = -579.00315451 Ry estimated scf accuracy < 0.00045582 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 630.5 secs total energy = -579.00315029 Ry Harris-Foulkes estimate = -579.00315020 Ry estimated scf accuracy < 0.00000293 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 674.8 secs total energy = -579.00315026 Ry Harris-Foulkes estimate = -579.00315059 Ry estimated scf accuracy < 0.00000310 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 716.1 secs total energy = -579.00315017 Ry Harris-Foulkes estimate = -579.00315075 Ry estimated scf accuracy < 0.00001225 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 758.3 secs total energy = -579.00315007 Ry Harris-Foulkes estimate = -579.00315098 Ry estimated scf accuracy < 0.00003416 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 801.9 secs total energy = -579.00315031 Ry Harris-Foulkes estimate = -579.00315081 Ry estimated scf accuracy < 0.00002605 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 843.4 secs total energy = -579.00315057 Ry Harris-Foulkes estimate = -579.00315061 Ry estimated scf accuracy < 0.00000168 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 884.0 secs total energy = -579.00315060 Ry Harris-Foulkes estimate = -579.00315060 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 925.0 secs total energy = -579.00315060 Ry Harris-Foulkes estimate = -579.00315060 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 2.1 total cpu time spent up to now is 966.7 secs total energy = -579.00315061 Ry Harris-Foulkes estimate = -579.00315061 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.9 total cpu time spent up to now is 1006.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8007 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -6.0692 -6.0692 -5.5691 -5.5691 -5.5159 -5.5159 -5.5159 -5.5159 -5.2966 -5.2966 -5.2966 -5.2966 -5.2060 -5.2060 -4.9007 -4.9007 -4.9007 -4.9007 -4.8506 -4.8506 -3.1697 -3.1697 -3.1697 -3.1697 -3.0790 -3.0790 -3.0331 -3.0331 -3.0331 -3.0331 -2.9946 -2.9946 -2.9735 -2.9735 -2.9735 -2.9735 -2.9153 -2.9153 1.4884 1.4884 1.7537 1.7537 1.7537 1.7537 3.3174 3.3174 3.3343 3.3343 3.3343 3.3343 3.6895 3.6895 3.6895 3.6895 3.8105 3.8105 3.9192 3.9192 4.1744 4.1744 4.2327 4.2327 4.2327 4.2327 5.3265 5.3265 5.3265 5.3265 7.8052 7.8052 7.8052 7.8052 7.9123 7.9123 8.0258 8.0258 8.0258 8.0258 9.8494 9.8494 9.8494 9.8494 10.5160 10.5160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 8036 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.9899 -5.9865 -5.5899 -5.5603 -5.5570 -5.5259 -5.4982 -5.4143 -5.2943 -5.2906 -5.2902 -5.2895 -5.2111 -5.2076 -5.0659 -4.9718 -4.9183 -4.8827 -4.8773 -4.7939 -3.1682 -3.1652 -3.1586 -3.1559 -3.0867 -3.0778 -3.0775 -3.0532 -3.0479 -3.0312 -3.0087 -3.0072 -3.0048 -2.9744 -2.9605 -2.9440 -2.9210 -2.9143 1.2045 1.2057 1.3953 1.4000 1.6660 1.6682 3.1381 3.2046 3.2164 3.2423 3.5345 3.5417 3.8080 3.8225 3.9763 4.0400 4.0940 4.0960 4.1524 4.1657 4.2206 4.2311 4.4141 4.4645 4.5234 4.5261 5.3883 5.3939 5.4149 5.4277 7.5375 7.5455 7.6734 7.6831 8.0055 8.0232 8.0612 8.0787 8.2577 8.2746 9.3536 9.5288 9.6345 9.8687 10.2272 10.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 8006 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8237 -5.8020 -5.6338 -5.5574 -5.5311 -5.5217 -5.4919 -5.4057 -5.2868 -5.2776 -5.2704 -5.2491 -5.2267 -5.2103 -5.1811 -5.0760 -4.9918 -4.9311 -4.8904 -4.8196 -3.1635 -3.1610 -3.1267 -3.1235 -3.1062 -3.0904 -3.0769 -3.0681 -3.0631 -3.0578 -3.0496 -3.0412 -3.0045 -2.9758 -2.9674 -2.9593 -2.9237 -2.9158 0.8546 0.8554 1.0335 1.0357 1.5384 1.5397 3.0213 3.0259 3.2282 3.2636 3.7398 3.7586 3.8076 3.8317 3.9542 3.9547 4.1290 4.1340 4.3846 4.4054 4.8047 4.8538 5.0183 5.0215 5.1945 5.2184 5.4777 5.4832 5.7672 5.7919 7.3030 7.3063 7.5155 7.5403 7.6875 7.7334 8.1819 8.1903 8.4934 8.4939 9.0821 9.2571 9.3371 9.7690 10.0005 10.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.1225 ( 8036 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.9899 -5.9865 -5.5899 -5.5603 -5.5570 -5.5259 -5.4982 -5.4143 -5.2943 -5.2906 -5.2902 -5.2895 -5.2111 -5.2076 -5.0659 -4.9718 -4.9183 -4.8827 -4.8773 -4.7939 -3.1682 -3.1652 -3.1586 -3.1559 -3.0867 -3.0778 -3.0775 -3.0532 -3.0479 -3.0312 -3.0087 -3.0072 -3.0048 -2.9744 -2.9605 -2.9440 -2.9210 -2.9143 1.2045 1.2057 1.3953 1.4000 1.6660 1.6682 3.1381 3.2046 3.2164 3.2423 3.5345 3.5417 3.8080 3.8225 3.9763 4.0400 4.0940 4.0960 4.1524 4.1657 4.2206 4.2311 4.4141 4.4645 4.5234 4.5261 5.3883 5.3939 5.4149 5.4277 7.5375 7.5455 7.6734 7.6831 8.0055 8.0232 8.0612 8.0787 8.2577 8.2746 9.3536 9.5288 9.6345 9.8687 10.2272 10.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.3674 ( 8008 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8623 -5.8528 -5.6107 -5.5712 -5.5423 -5.5121 -5.4795 -5.4057 -5.2880 -5.2779 -5.2759 -5.2749 -5.2253 -5.2154 -5.1156 -5.0449 -5.0013 -4.9165 -4.9118 -4.8000 -3.1621 -3.1599 -3.1381 -3.1356 -3.1079 -3.0892 -3.0798 -3.0644 -3.0553 -3.0406 -3.0333 -3.0262 -3.0158 -2.9879 -2.9736 -2.9460 -2.9194 -2.9177 0.9314 0.9334 1.0159 1.0190 1.6329 1.6330 3.1254 3.1523 3.2521 3.2676 3.4527 3.4599 3.8923 3.9002 4.0927 4.1028 4.1542 4.1545 4.3268 4.3446 4.6074 4.6159 4.9314 4.9574 5.0095 5.0291 5.5415 5.5492 5.5857 5.5985 7.3631 7.3833 7.5378 7.5642 7.9001 7.9591 8.1085 8.1252 8.4251 8.4253 9.0651 9.1128 9.4789 9.5768 10.1780 10.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.6124 ( 7994 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7494 -5.7442 -5.6255 -5.5740 -5.5391 -5.4978 -5.4724 -5.4580 -5.2784 -5.2746 -5.2604 -5.2554 -5.2318 -5.2206 -5.1210 -5.1166 -5.0438 -4.9372 -4.8908 -4.8770 -3.1577 -3.1570 -3.1176 -3.1110 -3.0992 -3.0950 -3.0812 -3.0770 -3.0663 -3.0605 -3.0522 -3.0456 -3.0120 -2.9918 -2.9908 -2.9523 -2.9246 -2.9198 0.7754 0.7754 0.8450 0.8459 1.6125 1.6157 3.0575 3.0648 3.3266 3.3424 3.4838 3.5018 3.9246 3.9269 4.0173 4.0236 4.1216 4.1381 4.5829 4.5980 4.9988 5.0159 5.1016 5.1058 5.3011 5.3015 5.5054 5.5095 5.7712 5.7727 7.3465 7.3579 7.4937 7.5281 7.7876 7.8532 8.1630 8.1930 8.4194 8.4215 8.9612 9.0521 9.5439 9.5503 9.7354 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.2449 ( 8006 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8237 -5.8020 -5.6338 -5.5574 -5.5311 -5.5217 -5.4919 -5.4057 -5.2868 -5.2776 -5.2704 -5.2491 -5.2268 -5.2103 -5.1811 -5.0760 -4.9918 -4.9311 -4.8904 -4.8196 -3.1635 -3.1610 -3.1267 -3.1235 -3.1062 -3.0904 -3.0769 -3.0681 -3.0631 -3.0578 -3.0496 -3.0412 -3.0045 -2.9758 -2.9674 -2.9593 -2.9237 -2.9158 0.8546 0.8554 1.0335 1.0357 1.5384 1.5397 3.0213 3.0259 3.2282 3.2636 3.7398 3.7586 3.8076 3.8317 3.9542 3.9547 4.1290 4.1340 4.3846 4.4054 4.8047 4.8538 5.0183 5.0215 5.1945 5.2184 5.4777 5.4832 5.7672 5.7919 7.3030 7.3063 7.5155 7.5403 7.6875 7.7334 8.1819 8.1903 8.4934 8.4939 9.0821 9.2571 9.3371 9.7690 10.0005 10.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.4899 ( 7994 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7494 -5.7442 -5.6255 -5.5740 -5.5391 -5.4978 -5.4724 -5.4580 -5.2784 -5.2746 -5.2604 -5.2554 -5.2318 -5.2206 -5.1210 -5.1166 -5.0438 -4.9372 -4.8908 -4.8770 -3.1577 -3.1570 -3.1176 -3.1110 -3.0992 -3.0950 -3.0811 -3.0770 -3.0663 -3.0605 -3.0522 -3.0456 -3.0120 -2.9918 -2.9908 -2.9523 -2.9246 -2.9198 0.7754 0.7755 0.8450 0.8459 1.6125 1.6157 3.0575 3.0648 3.3266 3.3424 3.4838 3.5018 3.9246 3.9269 4.0173 4.0236 4.1216 4.1381 4.5829 4.5980 4.9988 5.0159 5.1016 5.1058 5.3011 5.3015 5.5054 5.5095 5.7712 5.7727 7.3465 7.3579 7.4937 7.5281 7.7876 7.8532 8.1630 8.1930 8.4194 8.4215 8.9612 9.0521 9.5439 9.5503 9.7354 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243-0.0000 ( 8008 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8623 -5.8528 -5.6107 -5.5712 -5.5423 -5.5121 -5.4795 -5.4057 -5.2880 -5.2779 -5.2759 -5.2749 -5.2253 -5.2154 -5.1156 -5.0449 -5.0013 -4.9165 -4.9118 -4.8000 -3.1621 -3.1599 -3.1381 -3.1356 -3.1079 -3.0892 -3.0798 -3.0644 -3.0553 -3.0406 -3.0333 -3.0262 -3.0158 -2.9879 -2.9735 -2.9460 -2.9194 -2.9177 0.9314 0.9334 1.0159 1.0190 1.6329 1.6330 3.1254 3.1523 3.2521 3.2676 3.4527 3.4599 3.8923 3.9002 4.0927 4.1028 4.1542 4.1545 4.3268 4.3446 4.6074 4.6159 4.9314 4.9574 5.0095 5.0291 5.5415 5.5492 5.5857 5.5985 7.3631 7.3833 7.5378 7.5642 7.9001 7.9591 8.1085 8.1252 8.4251 8.4253 9.0651 9.1128 9.4789 9.5768 10.1780 10.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.1225 ( 8036 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.9899 -5.9865 -5.5899 -5.5603 -5.5570 -5.5259 -5.4982 -5.4143 -5.2943 -5.2906 -5.2902 -5.2895 -5.2111 -5.2076 -5.0659 -4.9718 -4.9183 -4.8827 -4.8773 -4.7939 -3.1682 -3.1652 -3.1586 -3.1559 -3.0867 -3.0778 -3.0775 -3.0532 -3.0479 -3.0312 -3.0087 -3.0072 -3.0048 -2.9744 -2.9605 -2.9440 -2.9210 -2.9143 1.2045 1.2057 1.3953 1.4000 1.6660 1.6682 3.1381 3.2046 3.2164 3.2423 3.5345 3.5417 3.8080 3.8225 3.9763 4.0400 4.0940 4.0960 4.1524 4.1657 4.2206 4.2311 4.4141 4.4645 4.5234 4.5261 5.3883 5.3939 5.4149 5.4277 7.5375 7.5455 7.6734 7.6831 8.0055 8.0232 8.0612 8.0787 8.2577 8.2746 9.3536 9.5288 9.6345 9.8687 10.2272 10.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.3674 ( 8008 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8623 -5.8528 -5.6107 -5.5712 -5.5423 -5.5121 -5.4795 -5.4057 -5.2880 -5.2779 -5.2759 -5.2749 -5.2253 -5.2154 -5.1156 -5.0449 -5.0013 -4.9165 -4.9118 -4.8000 -3.1621 -3.1599 -3.1381 -3.1356 -3.1079 -3.0892 -3.0798 -3.0644 -3.0553 -3.0406 -3.0333 -3.0262 -3.0158 -2.9879 -2.9736 -2.9460 -2.9194 -2.9177 0.9314 0.9334 1.0159 1.0190 1.6329 1.6330 3.1254 3.1523 3.2521 3.2676 3.4527 3.4599 3.8923 3.9002 4.0927 4.1028 4.1542 4.1545 4.3268 4.3446 4.6074 4.6159 4.9314 4.9574 5.0095 5.0291 5.5415 5.5492 5.5857 5.5985 7.3631 7.3833 7.5378 7.5642 7.9001 7.9591 8.1085 8.1252 8.4251 8.4253 9.0651 9.1128 9.4789 9.5768 10.1775 10.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.6124 ( 7994 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7494 -5.7442 -5.6255 -5.5740 -5.5391 -5.4978 -5.4724 -5.4580 -5.2784 -5.2746 -5.2604 -5.2554 -5.2318 -5.2206 -5.1210 -5.1166 -5.0438 -4.9372 -4.8908 -4.8770 -3.1577 -3.1570 -3.1176 -3.1110 -3.0992 -3.0950 -3.0812 -3.0770 -3.0663 -3.0605 -3.0522 -3.0456 -3.0120 -2.9918 -2.9908 -2.9523 -2.9246 -2.9198 0.7754 0.7754 0.8450 0.8459 1.6125 1.6157 3.0575 3.0648 3.3266 3.3424 3.4838 3.5018 3.9246 3.9269 4.0173 4.0236 4.1216 4.1381 4.5829 4.5980 4.9988 5.0159 5.1016 5.1058 5.3011 5.3015 5.5054 5.5095 5.7712 5.7727 7.3465 7.3579 7.4937 7.5281 7.7876 7.8532 8.1630 8.1930 8.4194 8.4215 8.9612 9.0521 9.5439 9.5503 9.7354 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.2449 ( 8008 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8623 -5.8528 -5.6107 -5.5712 -5.5423 -5.5121 -5.4795 -5.4057 -5.2880 -5.2779 -5.2759 -5.2749 -5.2253 -5.2154 -5.1156 -5.0449 -5.0013 -4.9165 -4.9118 -4.8000 -3.1621 -3.1599 -3.1381 -3.1356 -3.1079 -3.0892 -3.0798 -3.0644 -3.0553 -3.0406 -3.0333 -3.0262 -3.0158 -2.9879 -2.9735 -2.9460 -2.9194 -2.9177 0.9314 0.9334 1.0159 1.0190 1.6329 1.6330 3.1254 3.1523 3.2521 3.2676 3.4527 3.4599 3.8923 3.9002 4.0927 4.1028 4.1542 4.1545 4.3268 4.3446 4.6074 4.6159 4.9314 4.9574 5.0095 5.0291 5.5415 5.5492 5.5857 5.5985 7.3631 7.3833 7.5378 7.5642 7.9001 7.9591 8.1085 8.1252 8.4251 8.4253 9.0651 9.1128 9.4789 9.5768 10.1780 10.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.4899 ( 8004 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7420 -5.7420 -5.5991 -5.5824 -5.5824 -5.5087 -5.4759 -5.4759 -5.2796 -5.2740 -5.2653 -5.2653 -5.2155 -5.2155 -5.0755 -5.0755 -5.0222 -4.9621 -4.9621 -4.8695 -3.1304 -3.1289 -3.1272 -3.1272 -3.0961 -3.0961 -3.0775 -3.0655 -3.0655 -3.0508 -3.0508 -3.0482 -3.0097 -2.9944 -2.9944 -2.9739 -2.9314 -2.9314 0.9448 0.9448 1.1444 1.1484 1.1568 1.1568 3.2289 3.2289 3.3302 3.3418 3.3418 3.3658 3.9980 3.9980 4.0063 4.0167 4.0213 4.0213 4.5875 4.5875 4.9877 4.9877 4.9903 5.0070 5.4695 5.4695 5.4779 5.4780 5.5022 5.5022 7.3700 7.3767 7.3767 7.3896 8.0512 8.1000 8.1024 8.1024 8.3308 8.3308 9.3310 9.3310 9.6310 9.8549 10.1418 10.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.0000 ( 8028 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.9164 -5.9164 -5.5840 -5.5840 -5.5425 -5.5425 -5.4111 -5.4111 -5.2884 -5.2884 -5.2840 -5.2840 -5.2182 -5.2182 -5.0894 -5.0894 -4.9304 -4.9304 -4.8259 -4.8259 -3.1734 -3.1734 -3.1423 -3.1423 -3.1020 -3.1020 -3.0720 -3.0720 -3.0340 -3.0340 -3.0200 -3.0200 -3.0087 -3.0087 -2.9504 -2.9504 -2.9095 -2.9095 0.9322 0.9322 0.9373 0.9373 2.0561 2.0561 3.1298 3.1298 3.1990 3.1990 3.4078 3.4078 3.7369 3.7369 4.1732 4.1732 4.2403 4.2403 4.4860 4.4860 4.5282 4.5282 4.5834 4.5834 4.7250 4.7250 5.4784 5.4784 5.5023 5.5023 7.4551 7.4551 7.7535 7.7535 8.1039 8.1039 8.1299 8.1299 8.2727 8.2727 8.8985 8.8985 9.4107 9.4107 10.5004 10.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.3674 ( 7994 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7494 -5.7442 -5.6255 -5.5740 -5.5391 -5.4978 -5.4724 -5.4580 -5.2784 -5.2746 -5.2604 -5.2554 -5.2318 -5.2206 -5.1210 -5.1166 -5.0438 -4.9372 -4.8908 -4.8770 -3.1577 -3.1570 -3.1176 -3.1110 -3.0992 -3.0950 -3.0811 -3.0770 -3.0663 -3.0605 -3.0522 -3.0456 -3.0120 -2.9918 -2.9908 -2.9523 -2.9246 -2.9198 0.7754 0.7755 0.8450 0.8459 1.6125 1.6157 3.0575 3.0648 3.3266 3.3424 3.4838 3.5018 3.9246 3.9269 4.0173 4.0236 4.1216 4.1381 4.5829 4.5980 4.9988 5.0159 5.1016 5.1058 5.3011 5.3015 5.5054 5.5095 5.7712 5.7727 7.3465 7.3579 7.4937 7.5281 7.7876 7.8532 8.1630 8.1930 8.4194 8.4215 8.9612 9.0521 9.5439 9.5503 9.7354 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 8004 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7420 -5.7420 -5.5991 -5.5824 -5.5824 -5.5087 -5.4759 -5.4759 -5.2796 -5.2740 -5.2653 -5.2653 -5.2155 -5.2155 -5.0755 -5.0755 -5.0222 -4.9621 -4.9621 -4.8695 -3.1304 -3.1289 -3.1272 -3.1272 -3.0961 -3.0961 -3.0775 -3.0655 -3.0655 -3.0508 -3.0508 -3.0482 -3.0097 -2.9944 -2.9944 -2.9739 -2.9314 -2.9314 0.9448 0.9448 1.1444 1.1484 1.1568 1.1568 3.2289 3.2289 3.3302 3.3418 3.3418 3.3658 3.9980 3.9980 4.0063 4.0167 4.0213 4.0213 4.5875 4.5875 4.9877 4.9877 4.9903 5.0070 5.4695 5.4695 5.4779 5.4780 5.5022 5.5022 7.3700 7.3767 7.3767 7.3896 8.0512 8.1000 8.1024 8.1024 8.3308 8.3308 9.3310 9.3310 9.6310 9.8549 10.1418 10.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 8013 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7786 -5.7649 -5.6100 -5.5630 -5.5217 -5.4943 -5.4452 -5.4070 -5.2825 -5.2716 -5.2692 -5.2479 -5.2372 -5.2264 -5.1611 -5.0944 -5.0758 -4.9352 -4.8898 -4.8536 -3.1789 -3.1776 -3.1248 -3.1171 -3.1153 -3.1111 -3.0789 -3.0736 -3.0581 -3.0527 -3.0480 -3.0355 -3.0193 -3.0020 -2.9697 -2.9430 -2.9181 -2.9093 0.5822 0.5835 0.6012 0.6031 2.1405 2.1506 3.0025 3.0206 3.2844 3.3032 3.5952 3.6172 3.6471 3.6594 4.1627 4.1771 4.2182 4.2430 4.6930 4.7399 4.8791 4.9007 5.0916 5.1242 5.2833 5.3101 5.6005 5.6100 5.7290 5.7466 7.4250 7.4348 7.6791 7.7335 7.8554 7.9537 8.2166 8.2223 8.3733 8.4105 8.5518 8.6482 9.0344 9.0815 9.5574 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.1225 ( 8008 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8623 -5.8528 -5.6107 -5.5712 -5.5423 -5.5121 -5.4795 -5.4057 -5.2880 -5.2779 -5.2759 -5.2749 -5.2253 -5.2154 -5.1156 -5.0449 -5.0013 -4.9165 -4.9118 -4.8000 -3.1621 -3.1599 -3.1381 -3.1356 -3.1079 -3.0892 -3.0798 -3.0644 -3.0553 -3.0406 -3.0333 -3.0262 -3.0158 -2.9879 -2.9736 -2.9460 -2.9194 -2.9177 0.9314 0.9334 1.0159 1.0190 1.6329 1.6330 3.1254 3.1523 3.2521 3.2676 3.4527 3.4599 3.8923 3.9002 4.0927 4.1028 4.1542 4.1545 4.3268 4.3446 4.6074 4.6159 4.9314 4.9574 5.0095 5.0291 5.5415 5.5492 5.5857 5.5985 7.3631 7.3833 7.5378 7.5642 7.9001 7.9591 8.1085 8.1252 8.4251 8.4253 9.0651 9.1128 9.4789 9.5768 10.1780 10.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.3674 ( 8013 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7786 -5.7649 -5.6100 -5.5630 -5.5217 -5.4943 -5.4451 -5.4070 -5.2825 -5.2716 -5.2692 -5.2480 -5.2372 -5.2264 -5.1611 -5.0944 -5.0758 -4.9352 -4.8898 -4.8536 -3.1789 -3.1777 -3.1248 -3.1171 -3.1154 -3.1111 -3.0789 -3.0736 -3.0581 -3.0527 -3.0480 -3.0355 -3.0193 -3.0020 -2.9697 -2.9430 -2.9181 -2.9093 0.5823 0.5835 0.6012 0.6031 2.1405 2.1506 3.0025 3.0206 3.2844 3.3032 3.5952 3.6172 3.6471 3.6594 4.1627 4.1771 4.2182 4.2430 4.6930 4.7399 4.8791 4.9007 5.0916 5.1242 5.2833 5.3101 5.6005 5.6100 5.7290 5.7466 7.4250 7.4347 7.6791 7.7335 7.8554 7.9537 8.2166 8.2223 8.3733 8.4105 8.5518 8.6482 9.0344 9.0815 9.5574 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.6124 ( 7998 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7187 -5.7187 -5.5968 -5.5180 -5.5180 -5.4663 -5.4555 -5.4555 -5.2695 -5.2625 -5.2625 -5.2513 -5.2251 -5.2251 -5.1532 -5.1130 -5.1130 -4.9470 -4.9130 -4.9130 -3.1860 -3.1860 -3.1174 -3.1174 -3.1117 -3.0988 -3.0988 -3.0887 -3.0623 -3.0619 -3.0383 -3.0383 -3.0262 -2.9884 -2.9884 -2.9409 -2.9166 -2.9166 0.4225 0.4225 0.4225 0.4230 2.2986 2.2986 3.1087 3.1087 3.3348 3.3650 3.3650 3.3672 3.8140 3.8140 4.2309 4.2309 4.2604 4.2763 4.7900 4.7900 5.1117 5.1291 5.1291 5.1756 5.4877 5.4877 5.7003 5.7003 5.7109 5.7164 7.6324 7.6324 7.6363 7.6781 7.9647 7.9647 8.2135 8.2135 8.2984 8.3045 8.5233 8.5233 8.9663 8.9770 8.9770 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.0000 ( 8036 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.9899 -5.9865 -5.5899 -5.5603 -5.5570 -5.5259 -5.4982 -5.4143 -5.2943 -5.2906 -5.2902 -5.2895 -5.2111 -5.2076 -5.0659 -4.9718 -4.9183 -4.8827 -4.8773 -4.7939 -3.1682 -3.1652 -3.1586 -3.1559 -3.0867 -3.0778 -3.0775 -3.0532 -3.0479 -3.0312 -3.0087 -3.0072 -3.0048 -2.9744 -2.9605 -2.9440 -2.9210 -2.9143 1.2045 1.2057 1.3953 1.4000 1.6660 1.6682 3.1381 3.2046 3.2164 3.2423 3.5345 3.5417 3.8080 3.8225 3.9763 4.0400 4.0940 4.0960 4.1524 4.1657 4.2206 4.2311 4.4141 4.4645 4.5234 4.5261 5.3883 5.3939 5.4149 5.4277 7.5375 7.5455 7.6734 7.6831 8.0055 8.0232 8.0612 8.0787 8.2577 8.2746 9.3536 9.5288 9.6345 9.8687 10.2272 10.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.2449 ( 8028 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.9164 -5.9164 -5.5840 -5.5840 -5.5425 -5.5425 -5.4111 -5.4111 -5.2884 -5.2884 -5.2840 -5.2840 -5.2182 -5.2182 -5.0894 -5.0894 -4.9304 -4.9304 -4.8259 -4.8259 -3.1734 -3.1734 -3.1423 -3.1423 -3.1020 -3.1020 -3.0720 -3.0720 -3.0340 -3.0340 -3.0200 -3.0200 -3.0087 -3.0087 -2.9504 -2.9504 -2.9095 -2.9095 0.9322 0.9322 0.9373 0.9373 2.0561 2.0561 3.1298 3.1298 3.1990 3.1990 3.4078 3.4078 3.7369 3.7369 4.1732 4.1732 4.2403 4.2403 4.4860 4.4860 4.5282 4.5282 4.5834 4.5834 4.7250 4.7250 5.4784 5.4784 5.5023 5.5023 7.4551 7.4551 7.7535 7.7535 8.1039 8.1039 8.1299 8.1299 8.2727 8.2727 8.8985 8.8985 9.4107 9.4107 10.5004 10.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.4899 ( 8013 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7786 -5.7649 -5.6100 -5.5630 -5.5217 -5.4943 -5.4452 -5.4070 -5.2825 -5.2716 -5.2692 -5.2480 -5.2372 -5.2264 -5.1611 -5.0944 -5.0758 -4.9352 -4.8898 -4.8536 -3.1789 -3.1777 -3.1248 -3.1171 -3.1153 -3.1111 -3.0789 -3.0736 -3.0581 -3.0527 -3.0480 -3.0355 -3.0193 -3.0020 -2.9697 -2.9430 -2.9181 -2.9093 0.5822 0.5835 0.6012 0.6031 2.1405 2.1506 3.0025 3.0206 3.2844 3.3032 3.5952 3.6172 3.6471 3.6594 4.1627 4.1771 4.2182 4.2430 4.6930 4.7399 4.8791 4.9007 5.0916 5.1242 5.2833 5.3101 5.6005 5.6100 5.7290 5.7466 7.4250 7.4347 7.6791 7.7335 7.8554 7.9537 8.2166 8.2223 8.3733 8.4105 8.5518 8.6482 9.0344 9.0815 9.5574 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.2449 ( 8006 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8237 -5.8020 -5.6338 -5.5574 -5.5311 -5.5217 -5.4919 -5.4057 -5.2868 -5.2776 -5.2704 -5.2491 -5.2268 -5.2103 -5.1811 -5.0760 -4.9918 -4.9311 -4.8904 -4.8196 -3.1635 -3.1610 -3.1267 -3.1235 -3.1062 -3.0904 -3.0769 -3.0681 -3.0631 -3.0578 -3.0496 -3.0412 -3.0045 -2.9758 -2.9674 -2.9593 -2.9237 -2.9158 0.8546 0.8554 1.0335 1.0357 1.5384 1.5397 3.0213 3.0259 3.2282 3.2636 3.7398 3.7586 3.8076 3.8317 3.9542 3.9547 4.1290 4.1340 4.3846 4.4054 4.8047 4.8538 5.0183 5.0215 5.1945 5.2184 5.4777 5.4832 5.7672 5.7919 7.3030 7.3063 7.5155 7.5403 7.6875 7.7334 8.1819 8.1903 8.4934 8.4939 9.0821 9.2571 9.3371 9.7690 10.0005 10.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.4899 ( 7994 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7494 -5.7442 -5.6255 -5.5740 -5.5391 -5.4978 -5.4724 -5.4580 -5.2784 -5.2746 -5.2604 -5.2554 -5.2318 -5.2206 -5.1210 -5.1166 -5.0438 -4.9372 -4.8908 -4.8770 -3.1577 -3.1570 -3.1176 -3.1110 -3.0992 -3.0950 -3.0811 -3.0770 -3.0663 -3.0605 -3.0522 -3.0456 -3.0120 -2.9918 -2.9908 -2.9523 -2.9246 -2.9198 0.7754 0.7755 0.8450 0.8459 1.6125 1.6157 3.0575 3.0648 3.3266 3.3424 3.4838 3.5018 3.9246 3.9269 4.0173 4.0236 4.1216 4.1381 4.5829 4.5980 4.9988 5.0159 5.1016 5.1058 5.3011 5.3015 5.5054 5.5095 5.7712 5.7727 7.3465 7.3579 7.4937 7.5281 7.7876 7.8532 8.1630 8.1930 8.4194 8.4215 8.9612 9.0521 9.5439 9.5503 9.7354 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.0000 ( 8008 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8623 -5.8528 -5.6107 -5.5712 -5.5423 -5.5121 -5.4795 -5.4057 -5.2880 -5.2779 -5.2759 -5.2749 -5.2253 -5.2154 -5.1156 -5.0449 -5.0013 -4.9165 -4.9118 -4.8000 -3.1621 -3.1599 -3.1381 -3.1356 -3.1079 -3.0892 -3.0798 -3.0644 -3.0553 -3.0406 -3.0333 -3.0262 -3.0158 -2.9879 -2.9735 -2.9460 -2.9194 -2.9177 0.9314 0.9334 1.0159 1.0190 1.6329 1.6330 3.1254 3.1523 3.2521 3.2676 3.4527 3.4599 3.8923 3.9002 4.0927 4.1028 4.1542 4.1545 4.3268 4.3446 4.6074 4.6159 4.9314 4.9574 5.0095 5.0291 5.5415 5.5492 5.5857 5.5985 7.3631 7.3833 7.5378 7.5642 7.9001 7.9591 8.1085 8.1252 8.4251 8.4253 9.0651 9.1128 9.4789 9.5768 10.1780 10.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.3674 ( 7994 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7494 -5.7442 -5.6255 -5.5740 -5.5391 -5.4978 -5.4724 -5.4580 -5.2784 -5.2746 -5.2604 -5.2554 -5.2318 -5.2206 -5.1210 -5.1166 -5.0438 -4.9372 -4.8908 -4.8770 -3.1577 -3.1570 -3.1176 -3.1110 -3.0992 -3.0950 -3.0811 -3.0770 -3.0663 -3.0605 -3.0522 -3.0456 -3.0120 -2.9918 -2.9908 -2.9523 -2.9246 -2.9198 0.7754 0.7755 0.8450 0.8459 1.6125 1.6157 3.0575 3.0648 3.3266 3.3424 3.4838 3.5018 3.9246 3.9269 4.0173 4.0236 4.1216 4.1381 4.5829 4.5980 4.9988 5.0159 5.1016 5.1058 5.3011 5.3015 5.5054 5.5095 5.7712 5.7727 7.3465 7.3579 7.4937 7.5281 7.7876 7.8532 8.1630 8.1930 8.4194 8.4215 8.9612 9.0521 9.5439 9.5503 9.7354 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 8004 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7420 -5.7420 -5.5991 -5.5824 -5.5824 -5.5087 -5.4759 -5.4759 -5.2796 -5.2740 -5.2653 -5.2653 -5.2155 -5.2155 -5.0755 -5.0755 -5.0222 -4.9621 -4.9621 -4.8695 -3.1304 -3.1289 -3.1272 -3.1272 -3.0961 -3.0961 -3.0775 -3.0655 -3.0655 -3.0508 -3.0508 -3.0482 -3.0097 -2.9944 -2.9944 -2.9739 -2.9314 -2.9314 0.9448 0.9448 1.1444 1.1484 1.1568 1.1568 3.2289 3.2289 3.3302 3.3418 3.3418 3.3658 3.9980 3.9980 4.0063 4.0167 4.0213 4.0213 4.5875 4.5875 4.9877 4.9877 4.9903 5.0070 5.4695 5.4695 5.4779 5.4780 5.5022 5.5022 7.3700 7.3767 7.3767 7.3896 8.0512 8.1000 8.1024 8.1024 8.3308 8.3308 9.3310 9.3310 9.6310 9.8549 10.1418 10.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.1225 ( 8013 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7786 -5.7649 -5.6100 -5.5630 -5.5217 -5.4943 -5.4452 -5.4070 -5.2825 -5.2716 -5.2692 -5.2479 -5.2372 -5.2264 -5.1611 -5.0944 -5.0758 -4.9352 -4.8898 -4.8536 -3.1789 -3.1776 -3.1248 -3.1171 -3.1153 -3.1111 -3.0789 -3.0736 -3.0581 -3.0527 -3.0480 -3.0355 -3.0193 -3.0020 -2.9697 -2.9430 -2.9181 -2.9093 0.5822 0.5835 0.6012 0.6031 2.1405 2.1506 3.0025 3.0206 3.2844 3.3032 3.5952 3.6172 3.6471 3.6594 4.1627 4.1771 4.2182 4.2430 4.6930 4.7399 4.8791 4.9007 5.0916 5.1242 5.2833 5.3101 5.6005 5.6100 5.7290 5.7466 7.4250 7.4348 7.6791 7.7335 7.8554 7.9537 8.2166 8.2223 8.3733 8.4105 8.5518 8.6482 9.0344 9.0815 9.5574 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.4899 ( 7994 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7494 -5.7442 -5.6255 -5.5740 -5.5391 -5.4978 -5.4724 -5.4580 -5.2784 -5.2746 -5.2604 -5.2554 -5.2318 -5.2206 -5.1210 -5.1166 -5.0438 -4.9372 -4.8908 -4.8770 -3.1577 -3.1570 -3.1176 -3.1110 -3.0992 -3.0950 -3.0812 -3.0770 -3.0663 -3.0605 -3.0522 -3.0456 -3.0120 -2.9918 -2.9908 -2.9523 -2.9246 -2.9198 0.7754 0.7754 0.8450 0.8459 1.6125 1.6157 3.0575 3.0648 3.3266 3.3424 3.4838 3.5018 3.9246 3.9269 4.0173 4.0236 4.1216 4.1381 4.5829 4.5980 4.9988 5.0159 5.1016 5.1058 5.3011 5.3015 5.5054 5.5095 5.7712 5.7727 7.3465 7.3579 7.4937 7.5281 7.7876 7.8532 8.1630 8.1930 8.4194 8.4215 8.9612 9.0521 9.5439 9.5503 9.7354 9.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.9798 ( 7998 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7187 -5.7187 -5.5968 -5.5180 -5.5180 -5.4663 -5.4555 -5.4555 -5.2695 -5.2625 -5.2625 -5.2513 -5.2251 -5.2251 -5.1532 -5.1130 -5.1130 -4.9470 -4.9130 -4.9130 -3.1860 -3.1860 -3.1174 -3.1174 -3.1117 -3.0988 -3.0988 -3.0887 -3.0623 -3.0619 -3.0383 -3.0383 -3.0262 -2.9884 -2.9884 -2.9409 -2.9166 -2.9166 0.4225 0.4225 0.4225 0.4230 2.2986 2.2986 3.1087 3.1087 3.3348 3.3650 3.3650 3.3672 3.8140 3.8140 4.2309 4.2309 4.2604 4.2763 4.7900 4.7900 5.1117 5.1291 5.1291 5.1756 5.4877 5.4877 5.7003 5.7003 5.7109 5.7164 7.6324 7.6324 7.6363 7.6781 7.9647 7.9647 8.2135 8.2135 8.2984 8.3045 8.5233 8.5233 8.9663 8.9770 8.9770 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657-0.0000 ( 7976 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7036 -5.7036 -5.5395 -5.5395 -5.4868 -5.4868 -5.4399 -5.4399 -5.2726 -5.2726 -5.2636 -5.2636 -5.1836 -5.1836 -5.1449 -5.1449 -5.0450 -5.0450 -4.9449 -4.9449 -3.2017 -3.2017 -3.1213 -3.1213 -3.1101 -3.1101 -3.0991 -3.0991 -3.0533 -3.0533 -3.0481 -3.0481 -3.0020 -3.0020 -2.9610 -2.9610 -2.9179 -2.9179 0.2387 0.2387 0.2569 0.2569 2.5589 2.5589 3.3222 3.3222 3.3529 3.3529 3.4792 3.4792 3.5714 3.5714 4.2996 4.2996 4.3587 4.3587 4.6163 4.6163 5.4006 5.4006 5.4159 5.4159 5.4623 5.4623 5.6427 5.6427 5.7280 5.7280 7.7183 7.7183 7.8149 7.8149 8.0152 8.0152 8.1335 8.1335 8.3249 8.3249 8.3973 8.3973 8.6199 8.6199 8.7605 8.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.0000 ( 8006 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8237 -5.8020 -5.6338 -5.5574 -5.5311 -5.5217 -5.4919 -5.4057 -5.2868 -5.2776 -5.2704 -5.2491 -5.2267 -5.2103 -5.1811 -5.0760 -4.9918 -4.9311 -4.8904 -4.8196 -3.1635 -3.1610 -3.1267 -3.1235 -3.1062 -3.0904 -3.0769 -3.0681 -3.0631 -3.0578 -3.0496 -3.0412 -3.0045 -2.9758 -2.9674 -2.9593 -2.9237 -2.9158 0.8546 0.8554 1.0335 1.0357 1.5384 1.5397 3.0213 3.0259 3.2282 3.2636 3.7398 3.7586 3.8076 3.8317 3.9542 3.9547 4.1290 4.1340 4.3846 4.4054 4.8047 4.8538 5.0183 5.0215 5.1945 5.2184 5.4777 5.4832 5.7672 5.7919 7.3030 7.3063 7.5155 7.5403 7.6875 7.7334 8.1819 8.1903 8.4934 8.4939 9.0821 9.2571 9.3371 9.7690 10.0005 10.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.2449 ( 8013 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7786 -5.7649 -5.6100 -5.5630 -5.5217 -5.4943 -5.4452 -5.4070 -5.2825 -5.2716 -5.2692 -5.2480 -5.2372 -5.2264 -5.1611 -5.0944 -5.0758 -4.9352 -4.8898 -4.8536 -3.1789 -3.1777 -3.1248 -3.1171 -3.1153 -3.1111 -3.0789 -3.0736 -3.0581 -3.0527 -3.0480 -3.0355 -3.0193 -3.0020 -2.9697 -2.9430 -2.9181 -2.9093 0.5822 0.5835 0.6012 0.6031 2.1405 2.1506 3.0025 3.0206 3.2844 3.3032 3.5952 3.6172 3.6471 3.6594 4.1627 4.1771 4.2182 4.2430 4.6930 4.7399 4.8791 4.9007 5.0916 5.1242 5.2833 5.3101 5.6005 5.6100 5.7290 5.7466 7.4250 7.4347 7.6791 7.7335 7.8554 7.9537 8.2166 8.2223 8.3733 8.4105 8.5518 8.6482 9.0344 9.0815 9.5574 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.4899 ( 7976 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7036 -5.7036 -5.5395 -5.5395 -5.4867 -5.4867 -5.4399 -5.4399 -5.2726 -5.2726 -5.2636 -5.2636 -5.1836 -5.1836 -5.1449 -5.1449 -5.0450 -5.0450 -4.9449 -4.9449 -3.2017 -3.2017 -3.1213 -3.1213 -3.1101 -3.1101 -3.0991 -3.0991 -3.0533 -3.0533 -3.0481 -3.0481 -3.0020 -3.0020 -2.9610 -2.9610 -2.9179 -2.9179 0.2387 0.2387 0.2569 0.2569 2.5589 2.5589 3.3222 3.3222 3.3529 3.3529 3.4792 3.4792 3.5714 3.5714 4.2996 4.2996 4.3587 4.3587 4.6163 4.6163 5.4006 5.4006 5.4159 5.4159 5.4623 5.4623 5.6427 5.6427 5.7280 5.7280 7.7183 7.7183 7.8149 7.8149 8.0152 8.0152 8.1335 8.1335 8.3249 8.3249 8.3973 8.3973 8.6199 8.6199 8.7605 8.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.1225 ( 8008 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.8623 -5.8528 -5.6107 -5.5712 -5.5423 -5.5121 -5.4795 -5.4057 -5.2880 -5.2779 -5.2759 -5.2749 -5.2253 -5.2154 -5.1156 -5.0449 -5.0013 -4.9165 -4.9118 -4.8000 -3.1621 -3.1599 -3.1381 -3.1356 -3.1079 -3.0892 -3.0798 -3.0644 -3.0553 -3.0406 -3.0333 -3.0262 -3.0158 -2.9879 -2.9736 -2.9460 -2.9194 -2.9177 0.9314 0.9334 1.0159 1.0190 1.6329 1.6330 3.1254 3.1523 3.2521 3.2676 3.4527 3.4599 3.8923 3.9002 4.0927 4.1028 4.1542 4.1545 4.3268 4.3446 4.6074 4.6159 4.9314 4.9574 5.0095 5.0291 5.5415 5.5492 5.5857 5.5985 7.3631 7.3833 7.5378 7.5642 7.9001 7.9591 8.1085 8.1252 8.4251 8.4253 9.0651 9.1128 9.4789 9.5768 10.1778 10.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.3674 ( 8013 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7786 -5.7649 -5.6100 -5.5630 -5.5217 -5.4943 -5.4452 -5.4070 -5.2825 -5.2716 -5.2692 -5.2480 -5.2372 -5.2264 -5.1611 -5.0944 -5.0758 -4.9352 -4.8898 -4.8536 -3.1789 -3.1777 -3.1248 -3.1171 -3.1154 -3.1111 -3.0789 -3.0736 -3.0581 -3.0527 -3.0480 -3.0355 -3.0193 -3.0020 -2.9697 -2.9430 -2.9181 -2.9093 0.5823 0.5835 0.6012 0.6031 2.1405 2.1506 3.0025 3.0206 3.2844 3.3032 3.5952 3.6172 3.6471 3.6594 4.1627 4.1771 4.2182 4.2430 4.6930 4.7399 4.8791 4.9007 5.0916 5.1242 5.2833 5.3101 5.6005 5.6100 5.7290 5.7466 7.4250 7.4347 7.6791 7.7335 7.8554 7.9537 8.2166 8.2223 8.3733 8.4105 8.5518 8.6482 9.0344 9.0815 9.5574 9.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.6124 ( 7998 PWs) bands (ev): -58.2857 -58.2857 -32.6547 -32.6547 -31.8230 -31.8230 -31.8230 -31.8230 -5.7187 -5.7187 -5.5968 -5.5180 -5.5180 -5.4663 -5.4555 -5.4555 -5.2695 -5.2625 -5.2625 -5.2513 -5.2251 -5.2251 -5.1532 -5.1130 -5.1130 -4.9470 -4.9130 -4.9130 -3.1860 -3.1860 -3.1174 -3.1174 -3.1117 -3.0988 -3.0988 -3.0887 -3.0623 -3.0619 -3.0383 -3.0383 -3.0262 -2.9884 -2.9884 -2.9409 -2.9166 -2.9166 0.4225 0.4225 0.4225 0.4230 2.2986 2.2986 3.1087 3.1087 3.3348 3.3650 3.3650 3.3672 3.8140 3.8140 4.2309 4.2309 4.2604 4.2763 4.7900 4.7900 5.1117 5.1291 5.1291 5.1756 5.4877 5.4877 5.7003 5.7003 5.7109 5.7164 7.6324 7.6324 7.6363 7.6781 7.9647 7.9647 8.2135 8.2135 8.2984 8.3045 8.5233 8.5233 8.9663 8.9770 8.9770 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2397 ev ! total energy = -579.00315061 Ry Harris-Foulkes estimate = -579.00315061 Ry estimated scf accuracy < 6.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -198.32728193 Ry hartree contribution = 139.92753976 Ry xc contribution = -136.83673622 Ry ewald contribution = -383.76667222 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Tl3VS4.save init_run : 19.21s CPU 29.89s WALL ( 1 calls) electrons : 936.57s CPU 950.89s WALL ( 1 calls) Called by init_run: wfcinit : 12.76s CPU 13.81s WALL ( 1 calls) potinit : 0.62s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 670.54s CPU 681.37s WALL ( 22 calls) sum_band : 226.34s CPU 227.87s WALL ( 22 calls) v_of_rho : 1.46s CPU 2.28s WALL ( 22 calls) v_h : 0.12s CPU 0.12s WALL ( 22 calls) v_xc : 1.32s CPU 1.80s WALL ( 22 calls) newd : 38.37s CPU 38.65s WALL ( 22 calls) mix_rho : 1.01s CPU 1.98s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.27s CPU 1.62s WALL ( 1755 calls) cegterg : 641.01s CPU 651.60s WALL ( 858 calls) Called by sum_band: sum_band:bec : 12.07s CPU 12.37s WALL ( 858 calls) addusdens : 18.04s CPU 18.06s WALL ( 22 calls) Called by *egterg: h_psi : 414.76s CPU 419.07s WALL ( 2833 calls) s_psi : 46.62s CPU 46.78s WALL ( 2833 calls) g_psi : 0.52s CPU 0.50s WALL ( 1936 calls) cdiaghg : 101.34s CPU 101.32s WALL ( 2755 calls) cegterg:over : 35.65s CPU 35.43s WALL ( 1936 calls) cegterg:upda : 9.71s CPU 10.13s WALL ( 1936 calls) cegterg:last : 6.93s CPU 7.09s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 329.58s CPU 331.98s WALL ( 2833 calls) h_psi:vnl : 84.50s CPU 86.21s WALL ( 2833 calls) add_vuspsi : 35.67s CPU 37.24s WALL ( 2833 calls) General routines calbec : 70.29s CPU 70.21s WALL ( 3691 calls) fft : 2.96s CPU 4.47s WALL ( 676 calls) ffts : 0.17s CPU 0.23s WALL ( 176 calls) fftw : 362.46s CPU 363.08s WALL ( 865184 calls) interpolate : 0.85s CPU 0.91s WALL ( 176 calls) Parallel routines fft_scatter : 213.39s CPU 211.77s WALL ( 866036 calls) PWSCF : 16m11.31s CPU 17m 9.68s WALL This run was terminated on: 7:58:31 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=