Program PWSCF v.5.1.1 starts on 31Oct2015 at 22:32:59 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 151 45 13 8220 1316 211 Max 152 46 14 8226 1346 215 Sum 7293 2171 637 394737 63859 10185 bravais-lattice index = 14 lattice parameter (alat) = 12.2741 a.u. unit-cell volume = 1423.4765 (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)= 12.274130 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: 394737 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 ( 8222) G-vector shells 0.01 Mb ( 1223) 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 57.2 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 = 6.19E-04, avg # of iterations = 2.5 total cpu time spent up to now is 149.4 secs total energy = -578.96270344 Ry Harris-Foulkes estimate = -579.16543678 Ry estimated scf accuracy < 0.49043441 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 193.2 secs total energy = -578.98840373 Ry Harris-Foulkes estimate = -579.01517673 Ry estimated scf accuracy < 0.06530188 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 4.1 total cpu time spent up to now is 247.3 secs total energy = -578.98759384 Ry Harris-Foulkes estimate = -579.01726038 Ry estimated scf accuracy < 0.35441658 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 290.4 secs total energy = -578.98793583 Ry Harris-Foulkes estimate = -579.01624949 Ry estimated scf accuracy < 1.27654962 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 332.7 secs total energy = -579.00270599 Ry Harris-Foulkes estimate = -579.00331132 Ry estimated scf accuracy < 0.01014262 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.0 total cpu time spent up to now is 379.8 secs total energy = -579.00157070 Ry Harris-Foulkes estimate = -579.00451020 Ry estimated scf accuracy < 0.12109941 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.0 total cpu time spent up to now is 422.3 secs total energy = -579.00323404 Ry Harris-Foulkes estimate = -579.00341296 Ry estimated scf accuracy < 0.00666989 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-06, avg # of iterations = 1.5 total cpu time spent up to now is 461.6 secs total energy = -579.00334892 Ry Harris-Foulkes estimate = -579.00336982 Ry estimated scf accuracy < 0.00009757 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 4.4 total cpu time spent up to now is 525.9 secs total energy = -579.00328052 Ry Harris-Foulkes estimate = -579.00349971 Ry estimated scf accuracy < 0.01098071 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 573.0 secs total energy = -579.00337432 Ry Harris-Foulkes estimate = -579.00339402 Ry estimated scf accuracy < 0.00004652 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 620.2 secs total energy = -579.00338312 Ry Harris-Foulkes estimate = -579.00338421 Ry estimated scf accuracy < 0.00000479 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 673.1 secs total energy = -579.00338108 Ry Harris-Foulkes estimate = -579.00338653 Ry estimated scf accuracy < 0.00024221 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.31E-09, avg # of iterations = 2.9 total cpu time spent up to now is 719.5 secs total energy = -579.00338403 Ry Harris-Foulkes estimate = -579.00338404 Ry estimated scf accuracy < 0.00000294 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 763.0 secs total energy = -579.00338378 Ry Harris-Foulkes estimate = -579.00338424 Ry estimated scf accuracy < 0.00000966 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 806.1 secs total energy = -579.00338383 Ry Harris-Foulkes estimate = -579.00338444 Ry estimated scf accuracy < 0.00001497 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 847.9 secs total energy = -579.00338412 Ry Harris-Foulkes estimate = -579.00338419 Ry estimated scf accuracy < 0.00000278 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 889.3 secs total energy = -579.00338410 Ry Harris-Foulkes estimate = -579.00338423 Ry estimated scf accuracy < 0.00000640 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 931.7 secs total energy = -579.00338417 Ry Harris-Foulkes estimate = -579.00338417 Ry estimated scf accuracy < 0.00000011 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 976.8 secs total energy = -579.00338416 Ry Harris-Foulkes estimate = -579.00338418 Ry estimated scf accuracy < 0.00000085 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1019.2 secs total energy = -579.00338418 Ry Harris-Foulkes estimate = -579.00338418 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1097.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8007 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -6.0574 -6.0574 -5.5532 -5.5532 -5.5001 -5.5001 -5.5001 -5.5001 -5.2777 -5.2777 -5.2777 -5.2777 -5.1872 -5.1872 -4.8826 -4.8826 -4.8826 -4.8826 -4.8322 -4.8322 -3.1510 -3.1510 -3.1510 -3.1510 -3.0604 -3.0604 -3.0142 -3.0142 -3.0142 -3.0142 -2.9752 -2.9752 -2.9544 -2.9544 -2.9544 -2.9544 -2.8957 -2.8957 1.5065 1.5065 1.7701 1.7701 1.7701 1.7701 3.3304 3.3304 3.3474 3.3474 3.3474 3.3474 3.7021 3.7021 3.7021 3.7021 3.8235 3.8235 3.9377 3.9377 4.1903 4.1903 4.2485 4.2485 4.2485 4.2485 5.3457 5.3457 5.3457 5.3457 7.8274 7.8274 7.8274 7.8274 7.9330 7.9330 8.0471 8.0471 8.0471 8.0471 9.8722 9.8722 9.8722 9.8722 10.5387 10.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 8032 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.9777 -5.9743 -5.5743 -5.5445 -5.5412 -5.5100 -5.4825 -5.3983 -5.2755 -5.2717 -5.2713 -5.2706 -5.1924 -5.1888 -5.0483 -4.9539 -4.9003 -4.8645 -4.8590 -4.7755 -3.1495 -3.1465 -3.1399 -3.1372 -3.0681 -3.0592 -3.0589 -3.0344 -3.0291 -3.0123 -2.9894 -2.9879 -2.9859 -2.9552 -2.9412 -2.9246 -2.9014 -2.8947 1.2208 1.2220 1.4103 1.4149 1.6818 1.6839 3.1504 3.2171 3.2296 3.2558 3.5500 3.5571 3.8239 3.8386 3.9899 4.0537 4.1084 4.1105 4.1678 4.1811 4.2366 4.2471 4.4294 4.4802 4.5400 4.5424 5.4076 5.4132 5.4345 5.4473 7.5587 7.5667 7.6950 7.7048 8.0267 8.0445 8.0826 8.1003 8.2800 8.2970 9.3756 9.5509 9.6568 9.8911 10.2491 10.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8105 -5.7889 -5.6187 -5.5422 -5.5153 -5.5060 -5.4761 -5.3898 -5.2679 -5.2589 -5.2515 -5.2303 -5.2082 -5.1916 -5.1631 -5.0581 -4.9739 -4.9131 -4.8722 -4.8013 -3.1449 -3.1423 -3.1080 -3.1047 -3.0877 -3.0718 -3.0582 -3.0494 -3.0444 -3.0390 -3.0305 -3.0222 -2.9855 -2.9566 -2.9482 -2.9400 -2.9043 -2.8963 0.8694 0.8702 1.0474 1.0497 1.5534 1.5547 3.0354 3.0400 3.2406 3.2760 3.7549 3.7738 3.8224 3.8466 3.9702 3.9707 4.1447 4.1497 4.3999 4.4208 4.8207 4.8700 5.0373 5.0403 5.2111 5.2351 5.4974 5.5028 5.7871 5.8119 7.3236 7.3269 7.5364 7.5616 7.7071 7.7529 8.2040 8.2125 8.5168 8.5173 9.1042 9.2795 9.3587 9.7905 10.0212 10.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 8032 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.9777 -5.9743 -5.5743 -5.5445 -5.5412 -5.5100 -5.4825 -5.3983 -5.2755 -5.2717 -5.2713 -5.2706 -5.1924 -5.1888 -5.0483 -4.9539 -4.9003 -4.8645 -4.8590 -4.7755 -3.1495 -3.1465 -3.1399 -3.1372 -3.0681 -3.0592 -3.0589 -3.0344 -3.0291 -3.0123 -2.9894 -2.9879 -2.9859 -2.9552 -2.9412 -2.9246 -2.9014 -2.8947 1.2208 1.2220 1.4103 1.4149 1.6818 1.6839 3.1504 3.2171 3.2296 3.2558 3.5500 3.5571 3.8239 3.8386 3.9899 4.0537 4.1084 4.1105 4.1678 4.1811 4.2366 4.2471 4.4294 4.4802 4.5400 4.5424 5.4076 5.4132 5.4345 5.4473 7.5587 7.5667 7.6950 7.7048 8.0267 8.0445 8.0826 8.1003 8.2800 8.2970 9.3756 9.5509 9.6568 9.8911 10.2491 10.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7992 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8495 -5.8400 -5.5952 -5.5557 -5.5266 -5.4963 -5.4640 -5.3897 -5.2691 -5.2591 -5.2570 -5.2561 -5.2065 -5.1966 -5.0980 -5.0270 -4.9833 -4.8983 -4.8937 -4.7816 -3.1434 -3.1413 -3.1194 -3.1168 -3.0894 -3.0705 -3.0612 -3.0457 -3.0365 -3.0217 -3.0141 -3.0071 -2.9968 -2.9688 -2.9543 -2.9266 -2.8999 -2.8982 0.9464 0.9485 1.0298 1.0329 1.6482 1.6483 3.1393 3.1665 3.2649 3.2804 3.4673 3.4744 3.9080 3.9159 4.1087 4.1190 4.1698 4.1702 4.3416 4.3594 4.6236 4.6321 4.9475 4.9737 5.0272 5.0468 5.5611 5.5688 5.6056 5.6183 7.3839 7.4041 7.5590 7.5857 7.9206 7.9799 8.1300 8.1468 8.4482 8.4485 9.0864 9.1347 9.5008 9.5984 10.1993 10.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7357 -5.7305 -5.6104 -5.5590 -5.5237 -5.4822 -5.4570 -5.4423 -5.2595 -5.2558 -5.2415 -5.2366 -5.2130 -5.2020 -5.1030 -5.0986 -5.0260 -4.9191 -4.8726 -4.8588 -3.1390 -3.1383 -3.0989 -3.0923 -3.0805 -3.0761 -3.0624 -3.0583 -3.0475 -3.0416 -3.0333 -3.0267 -2.9929 -2.9727 -2.9717 -2.9330 -2.9052 -2.9004 0.7896 0.7897 0.8587 0.8597 1.6276 1.6308 3.0720 3.0792 3.3392 3.3550 3.4978 3.5159 3.9404 3.9427 4.0334 4.0397 4.1375 4.1541 4.5986 4.6136 5.0152 5.0323 5.1205 5.1247 5.3181 5.3184 5.5250 5.5291 5.7909 5.7924 7.3674 7.3788 7.5150 7.5497 7.8075 7.8736 8.1848 8.2150 8.4425 8.4445 8.9826 9.0736 9.5655 9.5719 9.7576 9.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8105 -5.7889 -5.6187 -5.5422 -5.5153 -5.5060 -5.4762 -5.3898 -5.2679 -5.2589 -5.2515 -5.2303 -5.2082 -5.1916 -5.1631 -5.0581 -4.9739 -4.9131 -4.8722 -4.8013 -3.1449 -3.1423 -3.1080 -3.1047 -3.0877 -3.0718 -3.0582 -3.0494 -3.0444 -3.0390 -3.0305 -3.0222 -2.9855 -2.9566 -2.9482 -2.9400 -2.9043 -2.8963 0.8694 0.8702 1.0474 1.0497 1.5534 1.5547 3.0354 3.0400 3.2406 3.2760 3.7549 3.7738 3.8224 3.8466 3.9702 3.9707 4.1447 4.1497 4.3999 4.4208 4.8207 4.8699 5.0373 5.0403 5.2111 5.2351 5.4974 5.5028 5.7871 5.8119 7.3236 7.3269 7.5364 7.5616 7.7071 7.7529 8.2040 8.2125 8.5168 8.5173 9.1042 9.2795 9.3587 9.7905 10.0212 10.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7357 -5.7305 -5.6104 -5.5590 -5.5237 -5.4822 -5.4570 -5.4423 -5.2595 -5.2558 -5.2415 -5.2366 -5.2130 -5.2020 -5.1030 -5.0986 -5.0260 -4.9191 -4.8726 -4.8588 -3.1390 -3.1383 -3.0989 -3.0923 -3.0805 -3.0761 -3.0624 -3.0583 -3.0475 -3.0416 -3.0333 -3.0267 -2.9929 -2.9727 -2.9717 -2.9330 -2.9052 -2.9004 0.7896 0.7897 0.8587 0.8597 1.6276 1.6308 3.0720 3.0792 3.3392 3.3550 3.4978 3.5159 3.9404 3.9427 4.0334 4.0397 4.1375 4.1541 4.5986 4.6136 5.0152 5.0323 5.1205 5.1247 5.3181 5.3184 5.5250 5.5291 5.7909 5.7924 7.3674 7.3788 7.5150 7.5497 7.8075 7.8736 8.1848 8.2150 8.4425 8.4445 8.9826 9.0736 9.5655 9.5719 9.7576 9.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7992 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8495 -5.8400 -5.5952 -5.5557 -5.5266 -5.4963 -5.4640 -5.3897 -5.2691 -5.2591 -5.2570 -5.2561 -5.2065 -5.1966 -5.0980 -5.0270 -4.9833 -4.8983 -4.8937 -4.7816 -3.1434 -3.1413 -3.1194 -3.1168 -3.0894 -3.0705 -3.0612 -3.0457 -3.0365 -3.0217 -3.0141 -3.0071 -2.9968 -2.9688 -2.9543 -2.9266 -2.8999 -2.8982 0.9464 0.9485 1.0298 1.0329 1.6482 1.6483 3.1393 3.1665 3.2649 3.2804 3.4673 3.4744 3.9080 3.9159 4.1087 4.1190 4.1698 4.1702 4.3416 4.3594 4.6237 4.6321 4.9475 4.9737 5.0272 5.0468 5.5611 5.5688 5.6056 5.6183 7.3839 7.4041 7.5590 7.5857 7.9206 7.9799 8.1300 8.1468 8.4482 8.4485 9.0864 9.1347 9.5008 9.5984 10.1993 10.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 8032 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.9777 -5.9743 -5.5743 -5.5445 -5.5412 -5.5100 -5.4825 -5.3983 -5.2755 -5.2717 -5.2713 -5.2706 -5.1924 -5.1888 -5.0483 -4.9539 -4.9003 -4.8645 -4.8590 -4.7755 -3.1495 -3.1465 -3.1399 -3.1372 -3.0681 -3.0592 -3.0589 -3.0344 -3.0291 -3.0123 -2.9894 -2.9879 -2.9859 -2.9552 -2.9412 -2.9246 -2.9014 -2.8947 1.2208 1.2220 1.4103 1.4149 1.6818 1.6839 3.1504 3.2171 3.2296 3.2558 3.5500 3.5571 3.8239 3.8386 3.9899 4.0537 4.1084 4.1105 4.1678 4.1811 4.2366 4.2471 4.4294 4.4802 4.5400 4.5424 5.4076 5.4132 5.4345 5.4473 7.5587 7.5667 7.6950 7.7048 8.0267 8.0445 8.0826 8.1003 8.2800 8.2970 9.3756 9.5509 9.6568 9.8911 10.2491 10.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7992 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8495 -5.8400 -5.5952 -5.5558 -5.5266 -5.4963 -5.4640 -5.3897 -5.2691 -5.2591 -5.2570 -5.2561 -5.2065 -5.1966 -5.0980 -5.0270 -4.9833 -4.8983 -4.8937 -4.7816 -3.1434 -3.1413 -3.1194 -3.1168 -3.0894 -3.0705 -3.0612 -3.0457 -3.0365 -3.0217 -3.0141 -3.0071 -2.9968 -2.9688 -2.9543 -2.9266 -2.8999 -2.8982 0.9464 0.9485 1.0298 1.0329 1.6482 1.6483 3.1393 3.1665 3.2649 3.2804 3.4673 3.4744 3.9080 3.9159 4.1087 4.1190 4.1698 4.1702 4.3416 4.3594 4.6236 4.6321 4.9475 4.9737 5.0272 5.0468 5.5611 5.5688 5.6056 5.6183 7.3839 7.4041 7.5590 7.5857 7.9206 7.9799 8.1300 8.1468 8.4482 8.4485 9.0864 9.1347 9.5008 9.5984 10.1993 10.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7357 -5.7305 -5.6104 -5.5590 -5.5237 -5.4822 -5.4570 -5.4423 -5.2595 -5.2558 -5.2415 -5.2366 -5.2130 -5.2020 -5.1030 -5.0986 -5.0260 -4.9191 -4.8726 -4.8588 -3.1390 -3.1383 -3.0989 -3.0923 -3.0805 -3.0761 -3.0624 -3.0583 -3.0475 -3.0416 -3.0333 -3.0267 -2.9929 -2.9727 -2.9717 -2.9330 -2.9052 -2.9004 0.7896 0.7897 0.8587 0.8597 1.6276 1.6308 3.0720 3.0792 3.3392 3.3550 3.4978 3.5159 3.9404 3.9427 4.0334 4.0397 4.1375 4.1541 4.5986 4.6136 5.0152 5.0323 5.1205 5.1247 5.3181 5.3184 5.5250 5.5291 5.7909 5.7924 7.3674 7.3788 7.5150 7.5497 7.8075 7.8736 8.1848 8.2150 8.4425 8.4445 8.9826 9.0736 9.5655 9.5719 9.7576 9.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7992 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8495 -5.8400 -5.5952 -5.5557 -5.5266 -5.4963 -5.4640 -5.3897 -5.2691 -5.2591 -5.2570 -5.2561 -5.2065 -5.1966 -5.0980 -5.0270 -4.9833 -4.8983 -4.8937 -4.7816 -3.1434 -3.1413 -3.1194 -3.1168 -3.0894 -3.0705 -3.0612 -3.0457 -3.0365 -3.0217 -3.0141 -3.0071 -2.9968 -2.9688 -2.9543 -2.9266 -2.8999 -2.8982 0.9464 0.9485 1.0298 1.0329 1.6482 1.6483 3.1393 3.1665 3.2649 3.2804 3.4673 3.4744 3.9080 3.9159 4.1087 4.1190 4.1698 4.1702 4.3416 4.3594 4.6236 4.6321 4.9475 4.9737 5.0272 5.0468 5.5611 5.5688 5.6056 5.6183 7.3839 7.4041 7.5590 7.5857 7.9206 7.9799 8.1300 8.1468 8.4482 8.4485 9.0864 9.1347 9.5008 9.5984 10.1993 10.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7998 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7284 -5.7284 -5.5836 -5.5672 -5.5672 -5.4931 -5.4605 -5.4605 -5.2607 -5.2551 -5.2464 -5.2464 -5.1967 -5.1967 -5.0575 -5.0575 -5.0044 -4.9441 -4.9441 -4.8513 -3.1116 -3.1101 -3.1084 -3.1084 -3.0773 -3.0773 -3.0589 -3.0467 -3.0467 -3.0318 -3.0318 -3.0295 -2.9907 -2.9753 -2.9753 -2.9546 -2.9121 -2.9121 0.9594 0.9594 1.1587 1.1628 1.1712 1.1712 3.2445 3.2445 3.3428 3.3544 3.3544 3.3785 4.0142 4.0142 4.0225 4.0330 4.0377 4.0377 4.6024 4.6024 5.0040 5.0040 5.0066 5.0233 5.4888 5.4888 5.4971 5.4972 5.5213 5.5213 7.3911 7.3978 7.3978 7.4107 8.0726 8.1217 8.1240 8.1240 8.3535 8.3535 9.3522 9.3522 9.6531 9.8765 10.1634 10.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.9039 -5.9039 -5.5684 -5.5684 -5.5267 -5.5267 -5.3953 -5.3953 -5.2695 -5.2695 -5.2651 -5.2651 -5.1995 -5.1995 -5.0717 -5.0717 -4.9123 -4.9123 -4.8076 -4.8076 -3.1548 -3.1548 -3.1236 -3.1236 -3.0834 -3.0834 -3.0534 -3.0534 -3.0151 -3.0151 -3.0007 -3.0007 -2.9897 -2.9897 -2.9311 -2.9311 -2.8900 -2.8900 0.9471 0.9471 0.9511 0.9511 2.0732 2.0732 3.1421 3.1421 3.2116 3.2116 3.4240 3.4240 3.7516 3.7516 4.1887 4.1887 4.2560 4.2560 4.5037 4.5037 4.5432 4.5432 4.5989 4.5989 4.7404 4.7404 5.4979 5.4979 5.5222 5.5222 7.4763 7.4763 7.7754 7.7754 8.1255 8.1255 8.1516 8.1516 8.2949 8.2949 8.9197 8.9197 9.4319 9.4319 10.5241 10.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7357 -5.7305 -5.6104 -5.5590 -5.5237 -5.4822 -5.4570 -5.4423 -5.2595 -5.2558 -5.2415 -5.2366 -5.2130 -5.2020 -5.1030 -5.0986 -5.0260 -4.9191 -4.8726 -4.8588 -3.1390 -3.1383 -3.0989 -3.0923 -3.0805 -3.0761 -3.0624 -3.0583 -3.0475 -3.0416 -3.0333 -3.0267 -2.9929 -2.9727 -2.9717 -2.9330 -2.9052 -2.9004 0.7896 0.7897 0.8587 0.8597 1.6276 1.6308 3.0720 3.0792 3.3392 3.3550 3.4978 3.5159 3.9404 3.9427 4.0334 4.0397 4.1375 4.1541 4.5986 4.6136 5.0152 5.0323 5.1205 5.1247 5.3181 5.3184 5.5250 5.5291 5.7909 5.7924 7.3674 7.3788 7.5150 7.5497 7.8075 7.8736 8.1848 8.2150 8.4425 8.4445 8.9826 9.0736 9.5655 9.5719 9.7576 9.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7998 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7284 -5.7284 -5.5836 -5.5672 -5.5672 -5.4931 -5.4605 -5.4605 -5.2607 -5.2551 -5.2464 -5.2464 -5.1967 -5.1967 -5.0575 -5.0575 -5.0044 -4.9441 -4.9441 -4.8513 -3.1116 -3.1101 -3.1084 -3.1084 -3.0773 -3.0773 -3.0589 -3.0467 -3.0467 -3.0318 -3.0318 -3.0295 -2.9907 -2.9753 -2.9753 -2.9546 -2.9121 -2.9121 0.9594 0.9594 1.1587 1.1628 1.1712 1.1712 3.2445 3.2445 3.3428 3.3544 3.3544 3.3785 4.0142 4.0142 4.0225 4.0330 4.0377 4.0377 4.6024 4.6024 5.0040 5.0040 5.0066 5.0233 5.4888 5.4888 5.4971 5.4972 5.5213 5.5213 7.3911 7.3978 7.3978 7.4107 8.0726 8.1217 8.1240 8.1240 8.3535 8.3535 9.3522 9.3522 9.6531 9.8765 10.1634 10.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7973 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7651 -5.7514 -5.5947 -5.5476 -5.5061 -5.4787 -5.4298 -5.3911 -5.2637 -5.2528 -5.2503 -5.2291 -5.2184 -5.2082 -5.1432 -5.0766 -5.0579 -4.9171 -4.8716 -4.8353 -3.1603 -3.1590 -3.1061 -3.0984 -3.0969 -3.0926 -3.0601 -3.0548 -3.0392 -3.0338 -3.0289 -3.0166 -3.0003 -2.9830 -2.9505 -2.9236 -2.8986 -2.8898 0.5954 0.5967 0.6149 0.6168 2.1569 2.1672 3.0162 3.0345 3.2973 3.3162 3.6104 3.6324 3.6615 3.6738 4.1786 4.1932 4.2342 4.2588 4.7108 4.7577 4.8957 4.9172 5.1086 5.1412 5.3002 5.3271 5.6204 5.6299 5.7490 5.7665 7.4462 7.4560 7.7008 7.7558 7.8751 7.9740 8.2387 8.2444 8.3957 8.4334 8.5736 8.6702 9.0556 9.1024 9.5796 9.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7992 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8495 -5.8400 -5.5952 -5.5557 -5.5266 -5.4963 -5.4640 -5.3897 -5.2691 -5.2591 -5.2570 -5.2561 -5.2065 -5.1966 -5.0980 -5.0270 -4.9833 -4.8983 -4.8937 -4.7816 -3.1434 -3.1413 -3.1194 -3.1168 -3.0894 -3.0705 -3.0612 -3.0457 -3.0365 -3.0217 -3.0141 -3.0071 -2.9968 -2.9688 -2.9543 -2.9266 -2.8999 -2.8982 0.9464 0.9485 1.0298 1.0329 1.6482 1.6483 3.1393 3.1665 3.2649 3.2804 3.4673 3.4744 3.9080 3.9159 4.1087 4.1190 4.1698 4.1702 4.3416 4.3594 4.6237 4.6321 4.9475 4.9737 5.0272 5.0468 5.5611 5.5688 5.6056 5.6183 7.3839 7.4041 7.5590 7.5857 7.9206 7.9799 8.1300 8.1468 8.4482 8.4485 9.0864 9.1347 9.5008 9.5984 10.1993 10.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7973 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7651 -5.7514 -5.5947 -5.5476 -5.5061 -5.4787 -5.4298 -5.3911 -5.2637 -5.2528 -5.2503 -5.2291 -5.2184 -5.2082 -5.1432 -5.0766 -5.0579 -4.9171 -4.8716 -4.8353 -3.1603 -3.1590 -3.1061 -3.0984 -3.0969 -3.0926 -3.0601 -3.0548 -3.0392 -3.0338 -3.0289 -3.0166 -3.0003 -2.9830 -2.9505 -2.9236 -2.8986 -2.8898 0.5954 0.5967 0.6149 0.6168 2.1569 2.1672 3.0162 3.0345 3.2973 3.3162 3.6104 3.6324 3.6615 3.6738 4.1786 4.1932 4.2342 4.2588 4.7108 4.7577 4.8957 4.9172 5.1086 5.1412 5.3002 5.3271 5.6204 5.6299 5.7490 5.7665 7.4462 7.4560 7.7008 7.7558 7.8751 7.9740 8.2387 8.2444 8.3957 8.4334 8.5736 8.6702 9.0556 9.1024 9.5796 9.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7047 -5.7047 -5.5815 -5.5027 -5.5027 -5.4510 -5.4397 -5.4397 -5.2505 -5.2436 -5.2436 -5.2325 -5.2069 -5.2069 -5.1353 -5.0952 -5.0952 -4.9290 -4.8948 -4.8948 -3.1675 -3.1675 -3.0989 -3.0989 -3.0931 -3.0801 -3.0801 -3.0699 -3.0434 -3.0431 -3.0193 -3.0193 -3.0073 -2.9694 -2.9694 -2.9216 -2.8971 -2.8971 0.4355 0.4355 0.4355 0.4360 2.3151 2.3151 3.1237 3.1237 3.3478 3.3782 3.3782 3.3804 3.8299 3.8299 4.2467 4.2467 4.2764 4.2924 4.8092 4.8092 5.1284 5.1459 5.1459 5.1923 5.5050 5.5050 5.7200 5.7200 5.7305 5.7361 7.6538 7.6538 7.6583 7.7002 7.9852 7.9852 8.2352 8.2352 8.3209 8.3269 8.5457 8.5457 8.9875 8.9988 8.9988 9.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 8032 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.9777 -5.9743 -5.5743 -5.5445 -5.5412 -5.5100 -5.4825 -5.3983 -5.2755 -5.2717 -5.2713 -5.2706 -5.1924 -5.1888 -5.0483 -4.9539 -4.9003 -4.8645 -4.8590 -4.7755 -3.1495 -3.1465 -3.1399 -3.1372 -3.0681 -3.0592 -3.0589 -3.0344 -3.0291 -3.0123 -2.9894 -2.9879 -2.9859 -2.9552 -2.9412 -2.9246 -2.9014 -2.8947 1.2208 1.2220 1.4103 1.4149 1.6818 1.6839 3.1504 3.2171 3.2296 3.2558 3.5500 3.5571 3.8239 3.8386 3.9899 4.0537 4.1084 4.1105 4.1678 4.1811 4.2366 4.2471 4.4294 4.4802 4.5400 4.5424 5.4076 5.4132 5.4345 5.4473 7.5587 7.5667 7.6950 7.7048 8.0267 8.0445 8.0826 8.1003 8.2800 8.2970 9.3756 9.5509 9.6568 9.8911 10.2491 10.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.9039 -5.9039 -5.5684 -5.5684 -5.5267 -5.5267 -5.3953 -5.3953 -5.2695 -5.2695 -5.2651 -5.2651 -5.1995 -5.1995 -5.0717 -5.0717 -4.9123 -4.9123 -4.8076 -4.8076 -3.1548 -3.1548 -3.1236 -3.1236 -3.0835 -3.0834 -3.0534 -3.0534 -3.0151 -3.0151 -3.0007 -3.0007 -2.9897 -2.9897 -2.9311 -2.9311 -2.8900 -2.8900 0.9471 0.9471 0.9511 0.9511 2.0732 2.0732 3.1421 3.1421 3.2116 3.2116 3.4240 3.4240 3.7516 3.7516 4.1887 4.1887 4.2560 4.2560 4.5037 4.5037 4.5432 4.5432 4.5989 4.5989 4.7404 4.7404 5.4979 5.4979 5.5222 5.5222 7.4763 7.4763 7.7754 7.7754 8.1255 8.1255 8.1516 8.1516 8.2949 8.2949 8.9197 8.9197 9.4319 9.4319 10.5241 10.5241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7973 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7651 -5.7514 -5.5947 -5.5476 -5.5061 -5.4787 -5.4298 -5.3911 -5.2637 -5.2528 -5.2503 -5.2291 -5.2184 -5.2082 -5.1432 -5.0766 -5.0579 -4.9171 -4.8716 -4.8353 -3.1603 -3.1590 -3.1061 -3.0984 -3.0969 -3.0926 -3.0601 -3.0548 -3.0392 -3.0338 -3.0289 -3.0166 -3.0003 -2.9830 -2.9505 -2.9236 -2.8986 -2.8898 0.5954 0.5967 0.6149 0.6168 2.1569 2.1672 3.0162 3.0345 3.2973 3.3162 3.6104 3.6324 3.6615 3.6738 4.1786 4.1932 4.2342 4.2588 4.7108 4.7577 4.8957 4.9172 5.1086 5.1412 5.3002 5.3271 5.6204 5.6299 5.7490 5.7665 7.4462 7.4560 7.7008 7.7558 7.8751 7.9740 8.2387 8.2444 8.3957 8.4334 8.5736 8.6702 9.0556 9.1024 9.5796 9.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8105 -5.7889 -5.6187 -5.5422 -5.5153 -5.5060 -5.4762 -5.3898 -5.2679 -5.2589 -5.2515 -5.2303 -5.2082 -5.1916 -5.1631 -5.0581 -4.9739 -4.9131 -4.8722 -4.8013 -3.1449 -3.1423 -3.1080 -3.1047 -3.0877 -3.0718 -3.0582 -3.0494 -3.0444 -3.0390 -3.0305 -3.0222 -2.9855 -2.9566 -2.9482 -2.9400 -2.9043 -2.8963 0.8694 0.8702 1.0474 1.0497 1.5534 1.5547 3.0354 3.0400 3.2406 3.2760 3.7549 3.7738 3.8224 3.8466 3.9702 3.9707 4.1447 4.1497 4.3999 4.4208 4.8207 4.8699 5.0373 5.0403 5.2111 5.2351 5.4974 5.5028 5.7871 5.8119 7.3236 7.3269 7.5364 7.5616 7.7071 7.7529 8.2040 8.2125 8.5168 8.5173 9.1042 9.2795 9.3587 9.7905 10.0212 10.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7357 -5.7305 -5.6104 -5.5590 -5.5237 -5.4822 -5.4570 -5.4423 -5.2595 -5.2558 -5.2415 -5.2366 -5.2130 -5.2020 -5.1030 -5.0986 -5.0260 -4.9191 -4.8726 -4.8588 -3.1390 -3.1383 -3.0989 -3.0923 -3.0805 -3.0761 -3.0624 -3.0583 -3.0475 -3.0416 -3.0333 -3.0267 -2.9929 -2.9727 -2.9717 -2.9330 -2.9052 -2.9004 0.7896 0.7897 0.8587 0.8597 1.6276 1.6308 3.0720 3.0792 3.3392 3.3550 3.4978 3.5159 3.9404 3.9427 4.0334 4.0397 4.1375 4.1541 4.5986 4.6136 5.0152 5.0323 5.1205 5.1247 5.3181 5.3184 5.5250 5.5291 5.7909 5.7924 7.3674 7.3788 7.5150 7.5497 7.8075 7.8736 8.1848 8.2150 8.4425 8.4445 8.9826 9.0736 9.5655 9.5719 9.7576 9.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7992 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8495 -5.8400 -5.5952 -5.5557 -5.5266 -5.4963 -5.4640 -5.3897 -5.2691 -5.2591 -5.2570 -5.2561 -5.2065 -5.1966 -5.0980 -5.0270 -4.9833 -4.8983 -4.8937 -4.7816 -3.1434 -3.1413 -3.1194 -3.1168 -3.0894 -3.0705 -3.0612 -3.0457 -3.0365 -3.0217 -3.0141 -3.0071 -2.9968 -2.9688 -2.9543 -2.9266 -2.8999 -2.8982 0.9464 0.9485 1.0298 1.0329 1.6482 1.6483 3.1393 3.1665 3.2649 3.2804 3.4673 3.4744 3.9080 3.9159 4.1087 4.1190 4.1698 4.1702 4.3416 4.3594 4.6236 4.6321 4.9475 4.9737 5.0272 5.0468 5.5611 5.5688 5.6056 5.6183 7.3839 7.4041 7.5590 7.5857 7.9206 7.9799 8.1300 8.1468 8.4482 8.4485 9.0864 9.1347 9.5008 9.5984 10.1993 10.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7357 -5.7305 -5.6104 -5.5590 -5.5237 -5.4822 -5.4570 -5.4423 -5.2595 -5.2558 -5.2415 -5.2366 -5.2130 -5.2020 -5.1030 -5.0986 -5.0260 -4.9191 -4.8726 -4.8588 -3.1390 -3.1383 -3.0989 -3.0923 -3.0805 -3.0761 -3.0624 -3.0583 -3.0475 -3.0416 -3.0333 -3.0267 -2.9929 -2.9727 -2.9717 -2.9330 -2.9052 -2.9004 0.7896 0.7897 0.8587 0.8597 1.6276 1.6308 3.0720 3.0792 3.3392 3.3550 3.4978 3.5159 3.9404 3.9427 4.0334 4.0397 4.1375 4.1541 4.5986 4.6136 5.0152 5.0323 5.1205 5.1247 5.3181 5.3184 5.5250 5.5291 5.7909 5.7924 7.3674 7.3788 7.5150 7.5497 7.8075 7.8736 8.1848 8.2150 8.4425 8.4445 8.9826 9.0736 9.5655 9.5719 9.7576 9.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7998 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7284 -5.7284 -5.5836 -5.5672 -5.5672 -5.4931 -5.4605 -5.4605 -5.2607 -5.2551 -5.2464 -5.2464 -5.1967 -5.1967 -5.0575 -5.0575 -5.0044 -4.9441 -4.9441 -4.8513 -3.1116 -3.1101 -3.1084 -3.1084 -3.0773 -3.0773 -3.0589 -3.0467 -3.0467 -3.0318 -3.0318 -3.0295 -2.9907 -2.9753 -2.9753 -2.9546 -2.9121 -2.9121 0.9594 0.9594 1.1587 1.1628 1.1712 1.1712 3.2445 3.2445 3.3428 3.3544 3.3544 3.3785 4.0142 4.0142 4.0225 4.0330 4.0377 4.0377 4.6024 4.6024 5.0040 5.0040 5.0066 5.0233 5.4888 5.4888 5.4971 5.4972 5.5213 5.5213 7.3911 7.3978 7.3978 7.4107 8.0726 8.1217 8.1240 8.1240 8.3535 8.3535 9.3522 9.3522 9.6531 9.8765 10.1634 10.1634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7973 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7651 -5.7514 -5.5947 -5.5476 -5.5061 -5.4787 -5.4298 -5.3911 -5.2637 -5.2528 -5.2503 -5.2291 -5.2184 -5.2082 -5.1432 -5.0766 -5.0579 -4.9171 -4.8716 -4.8353 -3.1603 -3.1590 -3.1061 -3.0984 -3.0969 -3.0926 -3.0601 -3.0548 -3.0392 -3.0338 -3.0289 -3.0166 -3.0003 -2.9830 -2.9505 -2.9236 -2.8986 -2.8898 0.5954 0.5967 0.6149 0.6168 2.1569 2.1672 3.0162 3.0345 3.2973 3.3162 3.6104 3.6324 3.6615 3.6738 4.1786 4.1932 4.2342 4.2588 4.7108 4.7577 4.8957 4.9172 5.1086 5.1412 5.3002 5.3271 5.6204 5.6299 5.7490 5.7665 7.4462 7.4560 7.7008 7.7558 7.8751 7.9740 8.2387 8.2444 8.3957 8.4334 8.5736 8.6702 9.0556 9.1024 9.5796 9.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7357 -5.7305 -5.6104 -5.5590 -5.5237 -5.4822 -5.4570 -5.4423 -5.2595 -5.2558 -5.2415 -5.2366 -5.2130 -5.2020 -5.1030 -5.0986 -5.0260 -4.9191 -4.8726 -4.8588 -3.1390 -3.1383 -3.0989 -3.0923 -3.0805 -3.0761 -3.0624 -3.0583 -3.0475 -3.0416 -3.0333 -3.0267 -2.9929 -2.9727 -2.9717 -2.9330 -2.9052 -2.9004 0.7896 0.7897 0.8587 0.8597 1.6276 1.6308 3.0720 3.0792 3.3392 3.3550 3.4978 3.5159 3.9404 3.9427 4.0334 4.0397 4.1375 4.1541 4.5986 4.6136 5.0152 5.0323 5.1205 5.1247 5.3181 5.3184 5.5250 5.5291 5.7909 5.7924 7.3674 7.3788 7.5150 7.5497 7.8075 7.8736 8.1848 8.2150 8.4425 8.4445 8.9826 9.0736 9.5655 9.5719 9.7576 9.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7047 -5.7047 -5.5815 -5.5027 -5.5027 -5.4510 -5.4397 -5.4397 -5.2505 -5.2436 -5.2436 -5.2325 -5.2069 -5.2069 -5.1353 -5.0952 -5.0952 -4.9290 -4.8948 -4.8948 -3.1675 -3.1675 -3.0989 -3.0989 -3.0931 -3.0801 -3.0801 -3.0699 -3.0434 -3.0431 -3.0193 -3.0193 -3.0073 -2.9694 -2.9694 -2.9216 -2.8971 -2.8971 0.4355 0.4355 0.4355 0.4360 2.3151 2.3151 3.1237 3.1237 3.3478 3.3782 3.3782 3.3804 3.8299 3.8299 4.2467 4.2467 4.2764 4.2924 4.8092 4.8092 5.1284 5.1459 5.1459 5.1923 5.5050 5.5050 5.7200 5.7200 5.7305 5.7361 7.6538 7.6538 7.6583 7.7002 7.9852 7.9852 8.2352 8.2352 8.3209 8.3269 8.5457 8.5457 8.9875 8.9988 8.9988 9.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7960 PWs) bands (ev): -58.2635 -58.2635 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.6895 -5.6895 -5.5240 -5.5240 -5.4711 -5.4711 -5.4242 -5.4242 -5.2537 -5.2537 -5.2447 -5.2447 -5.1660 -5.1660 -5.1270 -5.1270 -5.0271 -5.0271 -4.9266 -4.9266 -3.1832 -3.1832 -3.1027 -3.1027 -3.0915 -3.0915 -3.0804 -3.0804 -3.0343 -3.0343 -3.0291 -3.0291 -2.9830 -2.9830 -2.9418 -2.9418 -2.8984 -2.8984 0.2511 0.2511 0.2695 0.2695 2.5756 2.5756 3.3353 3.3353 3.3662 3.3662 3.4936 3.4936 3.5892 3.5892 4.3154 4.3154 4.3746 4.3746 4.6349 4.6349 5.4179 5.4179 5.4330 5.4330 5.4795 5.4795 5.6624 5.6624 5.7478 5.7478 7.7388 7.7388 7.8359 7.8359 8.0389 8.0389 8.1549 8.1549 8.3478 8.3478 8.4198 8.4198 8.6409 8.6409 8.7814 8.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8105 -5.7889 -5.6187 -5.5422 -5.5153 -5.5060 -5.4762 -5.3898 -5.2679 -5.2589 -5.2515 -5.2303 -5.2082 -5.1916 -5.1631 -5.0581 -4.9739 -4.9131 -4.8722 -4.8013 -3.1449 -3.1423 -3.1080 -3.1047 -3.0877 -3.0718 -3.0582 -3.0494 -3.0444 -3.0390 -3.0305 -3.0222 -2.9855 -2.9566 -2.9482 -2.9400 -2.9043 -2.8963 0.8694 0.8702 1.0474 1.0497 1.5534 1.5547 3.0354 3.0400 3.2406 3.2760 3.7550 3.7738 3.8224 3.8466 3.9702 3.9707 4.1447 4.1497 4.3999 4.4208 4.8207 4.8699 5.0373 5.0403 5.2111 5.2351 5.4974 5.5028 5.7871 5.8119 7.3236 7.3269 7.5364 7.5616 7.7071 7.7529 8.2040 8.2125 8.5168 8.5173 9.1042 9.2795 9.3587 9.7905 10.0212 10.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7973 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7651 -5.7514 -5.5947 -5.5476 -5.5061 -5.4787 -5.4298 -5.3911 -5.2637 -5.2528 -5.2503 -5.2291 -5.2184 -5.2082 -5.1432 -5.0766 -5.0579 -4.9171 -4.8716 -4.8353 -3.1603 -3.1590 -3.1061 -3.0984 -3.0969 -3.0926 -3.0601 -3.0548 -3.0392 -3.0338 -3.0289 -3.0166 -3.0003 -2.9830 -2.9505 -2.9236 -2.8986 -2.8898 0.5954 0.5967 0.6149 0.6168 2.1569 2.1672 3.0162 3.0345 3.2973 3.3162 3.6104 3.6324 3.6615 3.6738 4.1786 4.1932 4.2342 4.2588 4.7108 4.7577 4.8957 4.9172 5.1086 5.1412 5.3002 5.3271 5.6204 5.6299 5.7490 5.7665 7.4462 7.4560 7.7008 7.7558 7.8751 7.9740 8.2387 8.2444 8.3957 8.4334 8.5736 8.6702 9.0556 9.1024 9.5796 9.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7960 PWs) bands (ev): -58.2635 -58.2635 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.6895 -5.6895 -5.5240 -5.5240 -5.4711 -5.4711 -5.4242 -5.4242 -5.2536 -5.2536 -5.2447 -5.2447 -5.1660 -5.1660 -5.1270 -5.1270 -5.0271 -5.0271 -4.9266 -4.9266 -3.1832 -3.1832 -3.1027 -3.1027 -3.0915 -3.0915 -3.0804 -3.0804 -3.0343 -3.0343 -3.0291 -3.0291 -2.9830 -2.9830 -2.9418 -2.9418 -2.8984 -2.8984 0.2511 0.2511 0.2695 0.2695 2.5756 2.5756 3.3353 3.3353 3.3662 3.3662 3.4936 3.4936 3.5892 3.5892 4.3154 4.3154 4.3746 4.3746 4.6349 4.6349 5.4179 5.4179 5.4330 5.4330 5.4795 5.4795 5.6624 5.6624 5.7478 5.7478 7.7388 7.7388 7.8359 7.8359 8.0389 8.0389 8.1549 8.1549 8.3478 8.3478 8.4198 8.4198 8.6409 8.6409 8.7814 8.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7992 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.8495 -5.8400 -5.5952 -5.5557 -5.5266 -5.4963 -5.4640 -5.3897 -5.2691 -5.2591 -5.2570 -5.2561 -5.2065 -5.1966 -5.0980 -5.0270 -4.9833 -4.8983 -4.8937 -4.7816 -3.1434 -3.1413 -3.1194 -3.1168 -3.0894 -3.0705 -3.0612 -3.0457 -3.0365 -3.0217 -3.0141 -3.0071 -2.9968 -2.9688 -2.9543 -2.9266 -2.8999 -2.8982 0.9464 0.9485 1.0298 1.0329 1.6482 1.6483 3.1393 3.1665 3.2649 3.2804 3.4673 3.4744 3.9080 3.9159 4.1087 4.1190 4.1698 4.1702 4.3416 4.3594 4.6236 4.6321 4.9475 4.9737 5.0272 5.0468 5.5611 5.5688 5.6056 5.6183 7.3839 7.4041 7.5590 7.5857 7.9206 7.9799 8.1300 8.1468 8.4482 8.4485 9.0864 9.1347 9.5008 9.5984 10.1993 10.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 7973 PWs) bands (ev): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7651 -5.7514 -5.5947 -5.5476 -5.5061 -5.4787 -5.4298 -5.3911 -5.2637 -5.2528 -5.2503 -5.2291 -5.2184 -5.2082 -5.1432 -5.0766 -5.0579 -4.9171 -4.8716 -4.8353 -3.1603 -3.1590 -3.1061 -3.0984 -3.0969 -3.0926 -3.0601 -3.0548 -3.0392 -3.0338 -3.0289 -3.0166 -3.0003 -2.9830 -2.9505 -2.9236 -2.8986 -2.8898 0.5954 0.5967 0.6149 0.6168 2.1569 2.1672 3.0162 3.0345 3.2973 3.3162 3.6104 3.6324 3.6615 3.6738 4.1786 4.1932 4.2342 4.2588 4.7108 4.7577 4.8957 4.9172 5.1086 5.1412 5.3002 5.3271 5.6204 5.6299 5.7490 5.7665 7.4462 7.4560 7.7008 7.7558 7.8751 7.9740 8.2387 8.2444 8.3957 8.4334 8.5736 8.6702 9.0556 9.1024 9.5796 9.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -58.2636 -58.2636 -32.6331 -32.6331 -31.8015 -31.8015 -31.8015 -31.8015 -5.7047 -5.7047 -5.5815 -5.5027 -5.5027 -5.4510 -5.4397 -5.4397 -5.2505 -5.2436 -5.2436 -5.2325 -5.2069 -5.2069 -5.1353 -5.0952 -5.0951 -4.9290 -4.8948 -4.8948 -3.1675 -3.1675 -3.0989 -3.0989 -3.0931 -3.0801 -3.0801 -3.0699 -3.0434 -3.0431 -3.0193 -3.0193 -3.0073 -2.9694 -2.9694 -2.9216 -2.8971 -2.8971 0.4355 0.4355 0.4355 0.4360 2.3151 2.3151 3.1237 3.1237 3.3478 3.3782 3.3782 3.3804 3.8299 3.8299 4.2467 4.2467 4.2764 4.2924 4.8092 4.8092 5.1284 5.1459 5.1459 5.1923 5.5050 5.5050 5.7200 5.7200 5.7305 5.7361 7.6538 7.6538 7.6583 7.7002 7.9852 7.9852 8.2352 8.2352 8.3209 8.3269 8.5457 8.5457 8.9875 8.9988 8.9988 9.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.2624 ev ! total energy = -579.00338418 Ry Harris-Foulkes estimate = -579.00338418 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -198.01308067 Ry hartree contribution = 139.82293070 Ry xc contribution = -136.84188644 Ry ewald contribution = -383.97134777 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Tl3VS4.save init_run : 19.74s CPU 30.30s WALL ( 1 calls) electrons : 1014.03s CPU 1040.50s WALL ( 1 calls) Called by init_run: wfcinit : 13.24s CPU 14.40s WALL ( 1 calls) potinit : 1.27s CPU 3.38s WALL ( 1 calls) Called by electrons: c_bands : 740.74s CPU 763.06s WALL ( 22 calls) sum_band : 233.58s CPU 236.20s WALL ( 22 calls) v_of_rho : 1.30s CPU 2.18s WALL ( 22 calls) v_h : 0.16s CPU 0.16s WALL ( 22 calls) v_xc : 1.13s CPU 1.63s WALL ( 22 calls) newd : 38.48s CPU 38.80s WALL ( 22 calls) mix_rho : 1.05s CPU 1.79s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.30s CPU 1.68s WALL ( 1755 calls) cegterg : 709.30s CPU 731.24s WALL ( 858 calls) Called by sum_band: sum_band:bec : 12.01s CPU 12.39s WALL ( 858 calls) addusdens : 18.11s CPU 18.14s WALL ( 22 calls) Called by *egterg: h_psi : 460.02s CPU 473.38s WALL ( 2924 calls) s_psi : 47.89s CPU 48.02s WALL ( 2924 calls) g_psi : 0.52s CPU 0.51s WALL ( 2027 calls) cdiaghg : 115.94s CPU 116.73s WALL ( 2846 calls) cegterg:over : 39.37s CPU 39.71s WALL ( 2027 calls) cegterg:upda : 10.74s CPU 11.22s WALL ( 2027 calls) cegterg:last : 6.94s CPU 7.15s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 371.85s CPU 383.09s WALL ( 2924 calls) h_psi:vnl : 87.50s CPU 89.44s WALL ( 2924 calls) add_vuspsi : 36.74s CPU 38.45s WALL ( 2924 calls) General routines calbec : 72.43s CPU 72.46s WALL ( 3782 calls) fft : 3.09s CPU 4.75s WALL ( 676 calls) ffts : 0.17s CPU 0.23s WALL ( 176 calls) fftw : 404.58s CPU 414.20s WALL ( 887980 calls) interpolate : 0.83s CPU 0.91s WALL ( 176 calls) Parallel routines fft_scatter : 250.20s CPU 253.69s WALL ( 888832 calls) PWSCF : 17m33.73s CPU 18m42.97s WALL This run was terminated on: 22:51:41 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=