Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 7:42 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 57 38 12 1759 960 172 Max 58 39 13 1762 977 175 Sum 1833 1223 391 56335 30987 5547 bravais-lattice index = 14 lattice parameter (alat) = 11.5117 a.u. unit-cell volume = 734.8886 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 11.511704 celldm(2)= 1.000000 celldm(3)= 0.763330 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.775711 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.775711 0.631089 0.000000 ) a(3) = ( 0.000000 0.000000 0.763330 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.229162 -0.000000 ) b(2) = ( 0.000000 1.584563 -0.000000 ) b(3) = ( 0.000000 0.000000 1.310050 ) PseudoPot. # 1 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Ca 10.00 40.07800 Ca( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3816648 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3816648 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2620100), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.5240200), wk = 0.0111111 k( 4) = ( 0.0000000 0.2640938 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2640938 0.2620100), wk = 0.0222222 k( 6) = ( 0.0000000 0.2640938 0.5240200), wk = 0.0222222 k( 7) = ( 0.0000000 0.5281877 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.5281877 0.2620100), wk = 0.0222222 k( 9) = ( 0.0000000 0.5281877 0.5240200), wk = 0.0222222 k( 10) = ( 0.0000000 -0.7922815 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.7922815 0.2620100), wk = 0.0111111 k( 12) = ( 0.0000000 -0.7922815 0.5240200), wk = 0.0111111 k( 13) = ( 0.1666667 0.2048604 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.2048604 0.2620100), wk = 0.0222222 k( 15) = ( 0.1666667 0.2048604 0.5240200), wk = 0.0222222 k( 16) = ( 0.1666667 0.4689542 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.4689542 0.2620100), wk = 0.0222222 k( 18) = ( 0.1666667 0.4689542 0.5240200), wk = 0.0222222 k( 19) = ( 0.1666667 0.7330481 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.7330481 0.2620100), wk = 0.0222222 k( 21) = ( 0.1666667 0.7330481 0.5240200), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5874211 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5874211 0.2620100), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5874211 0.5240200), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3233273 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3233273 0.2620100), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3233273 0.5240200), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0592334 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0592334 0.2620100), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0592334 0.5240200), wk = 0.0222222 k( 31) = ( 0.3333333 0.4097208 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.4097208 0.2620100), wk = 0.0222222 k( 33) = ( 0.3333333 0.4097208 0.5240200), wk = 0.0222222 k( 34) = ( 0.3333333 0.6738146 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.6738146 0.2620100), wk = 0.0222222 k( 36) = ( 0.3333333 0.6738146 0.5240200), wk = 0.0222222 k( 37) = ( 0.3333333 0.9379085 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.9379085 0.2620100), wk = 0.0222222 k( 39) = ( 0.3333333 0.9379085 0.5240200), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3825607 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3825607 0.2620100), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3825607 0.5240200), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1184669 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1184669 0.2620100), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1184669 0.5240200), wk = 0.0222222 k( 46) = ( 0.3333333 0.1456269 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.1456269 0.2620100), wk = 0.0222222 k( 48) = ( 0.3333333 0.1456269 0.5240200), wk = 0.0222222 k( 49) = ( -0.5000000 -0.6145812 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.6145812 0.2620100), wk = 0.0111111 k( 51) = ( -0.5000000 -0.6145812 0.5240200), wk = 0.0111111 k( 52) = ( -0.5000000 -0.3504873 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.3504873 0.2620100), wk = 0.0222222 k( 54) = ( -0.5000000 -0.3504873 0.5240200), wk = 0.0222222 k( 55) = ( -0.5000000 -0.0863935 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 -0.0863935 0.2620100), wk = 0.0222222 k( 57) = ( -0.5000000 -0.0863935 0.5240200), wk = 0.0222222 k( 58) = ( -0.5000000 -1.4068627 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.4068627 0.2620100), wk = 0.0111111 k( 60) = ( -0.5000000 -1.4068627 0.5240200), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 56335 G-vectors FFT dimensions: ( 64, 64, 48) Smooth grid: 30987 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 268, 50) NL pseudopotentials 0.28 Mb ( 134, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1761) G-vector shells 0.01 Mb ( 909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 268, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 41.98950, renormalised to 42.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 6.7 total cpu time spent up to now is 41.8 secs total energy = -318.81856187 Ry Harris-Foulkes estimate = -318.82188760 Ry estimated scf accuracy < 0.02005009 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 3.2 total cpu time spent up to now is 51.2 secs total energy = -318.81921500 Ry Harris-Foulkes estimate = -318.81973120 Ry estimated scf accuracy < 0.00648208 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.54E-05, avg # of iterations = 5.5 total cpu time spent up to now is 62.3 secs total energy = -318.81974929 Ry Harris-Foulkes estimate = -318.81966149 Ry estimated scf accuracy < 0.00121945 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 7.2 total cpu time spent up to now is 77.2 secs total energy = -318.82004562 Ry Harris-Foulkes estimate = -318.82005862 Ry estimated scf accuracy < 0.00007750 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.9 total cpu time spent up to now is 90.0 secs total energy = -318.82008277 Ry Harris-Foulkes estimate = -318.82007075 Ry estimated scf accuracy < 0.00002406 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 2.5 total cpu time spent up to now is 99.8 secs total energy = -318.82008573 Ry Harris-Foulkes estimate = -318.82008561 Ry estimated scf accuracy < 0.00000266 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-09, avg # of iterations = 4.7 total cpu time spent up to now is 117.3 secs total energy = -318.82008674 Ry Harris-Foulkes estimate = -318.82008724 Ry estimated scf accuracy < 0.00000110 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 4.0 total cpu time spent up to now is 130.3 secs total energy = -318.82008696 Ry Harris-Foulkes estimate = -318.82008741 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.9 total cpu time spent up to now is 139.8 secs total energy = -318.82008707 Ry Harris-Foulkes estimate = -318.82008706 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 4.8 total cpu time spent up to now is 153.0 secs total energy = -318.82008713 Ry Harris-Foulkes estimate = -318.82008713 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 2.5 total cpu time spent up to now is 163.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3921 PWs) bands (ev): -33.5994 -33.5994 -33.5761 -33.5761 -14.8803 -14.8803 -14.8002 -14.8002 -14.5160 -14.5160 -14.4910 -14.4910 -14.4270 -14.4270 -14.4117 -14.4117 2.3820 2.3820 2.7041 2.7041 2.7198 2.7198 2.9880 2.9880 3.0344 3.0344 3.4333 3.4333 3.6130 3.6130 3.6808 3.6808 3.7592 3.7592 3.9513 3.9513 4.0053 4.0053 6.4609 6.4609 7.7206 7.7206 9.0133 9.0133 9.7294 9.7294 10.2357 10.2357 10.4075 10.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2620 ( 3885 PWs) bands (ev): -33.5970 -33.5970 -33.5781 -33.5781 -14.8753 -14.8753 -14.8109 -14.8109 -14.5107 -14.5107 -14.4890 -14.4890 -14.4299 -14.4299 -14.4179 -14.4179 2.6150 2.6150 2.6692 2.6692 2.8941 2.8941 3.0289 3.0289 3.0392 3.0392 3.3975 3.3975 3.5653 3.5653 3.6499 3.6499 3.7223 3.7223 3.9136 3.9136 4.0716 4.0716 6.5319 6.5319 7.9594 7.9594 8.0194 8.0194 9.7433 9.7433 10.0239 10.0239 10.2868 10.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4985 0.4985 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5240 ( 3865 PWs) bands (ev): -33.5909 -33.5909 -33.5837 -33.5837 -14.8600 -14.8600 -14.8357 -14.8357 -14.4985 -14.4985 -14.4886 -14.4886 -14.4345 -14.4345 -14.4293 -14.4293 2.6859 2.6859 2.8532 2.8532 3.0085 3.0085 3.0237 3.0237 3.3659 3.3659 3.4107 3.4107 3.5442 3.5442 3.6278 3.6278 3.8216 3.8216 3.9091 3.9091 4.2146 4.2146 5.4378 5.4378 8.0406 8.0406 8.6989 8.6989 9.1701 9.1701 9.3809 9.3809 9.8926 9.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2641-0.0000 ( 3889 PWs) bands (ev): -33.5971 -33.5971 -33.5769 -33.5769 -14.8787 -14.8787 -14.8100 -14.8100 -14.5113 -14.5113 -14.4963 -14.4963 -14.4305 -14.4305 -14.4205 -14.4205 2.5724 2.5724 2.7172 2.7172 2.7291 2.7291 3.0159 3.0159 3.1347 3.1347 3.3922 3.3922 3.5811 3.5811 3.7573 3.7573 3.7709 3.7709 3.9415 3.9415 3.9891 3.9891 6.4820 6.4820 7.9614 7.9614 8.9148 8.9148 9.5074 9.5074 9.6278 9.6278 10.2777 10.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4621 0.4621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2641 0.2620 ( 3884 PWs) bands (ev): -33.5950 -33.5950 -33.5787 -33.5787 -14.8745 -14.8745 -14.8192 -14.8192 -14.5133 -14.5133 -14.4873 -14.4873 -14.4404 -14.4404 -14.4201 -14.4201 2.6364 2.6364 2.7605 2.7605 2.9019 2.9019 3.0070 3.0070 3.2015 3.2015 3.4094 3.4094 3.5589 3.5589 3.6947 3.6947 3.7635 3.7635 3.9093 3.9093 4.0720 4.0720 6.5736 6.5736 7.8253 7.8253 8.4814 8.4814 9.3284 9.3284 9.5970 9.5970 10.0138 10.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2641 0.5240 ( 3869 PWs) bands (ev): -33.5898 -33.5898 -33.5835 -33.5835 -14.8616 -14.8616 -14.8402 -14.8402 -14.5114 -14.5114 -14.4757 -14.4757 -14.4542 -14.4542 -14.4236 -14.4236 2.7046 2.7046 2.8505 2.8505 2.9864 2.9864 3.0025 3.0025 3.3480 3.3480 3.4279 3.4279 3.6664 3.6664 3.7329 3.7329 3.8328 3.8328 3.9053 3.9053 4.3653 4.3653 5.6179 5.6179 7.9201 7.9201 8.8772 8.8772 8.9679 8.9679 9.4816 9.4816 9.6268 9.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5282-0.0000 ( 3875 PWs) bands (ev): -33.5915 -33.5915 -33.5798 -33.5798 -14.8728 -14.8728 -14.8341 -14.8341 -14.5064 -14.5064 -14.5002 -14.5002 -14.4446 -14.4446 -14.4322 -14.4322 2.7264 2.7264 2.7428 2.7428 2.8000 2.8000 2.9633 2.9633 3.3034 3.3034 3.4136 3.4136 3.7552 3.7552 3.8772 3.8772 3.9105 3.9105 3.9500 3.9500 4.1025 4.1025 6.5621 6.5621 7.7584 7.7584 8.3408 8.3408 9.0863 9.0863 9.2945 9.2945 10.0258 10.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5282 0.2620 ( 3875 PWs) bands (ev): -33.5903 -33.5903 -33.5808 -33.5808 -14.8709 -14.8709 -14.8393 -14.8393 -14.5183 -14.5183 -14.4808 -14.4808 -14.4607 -14.4607 -14.4267 -14.4267 2.6759 2.6759 2.8222 2.8222 2.8996 2.8996 2.9551 2.9551 3.2644 3.2644 3.5166 3.5166 3.6757 3.6757 3.7692 3.7692 3.9307 3.9307 4.0426 4.0426 4.3227 4.3227 6.6837 6.6837 7.8016 7.8016 8.2665 8.2665 8.6489 8.6489 9.2790 9.2790 9.7903 9.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5282 0.5240 ( 3866 PWs) bands (ev): -33.5871 -33.5871 -33.5835 -33.5835 -14.8644 -14.8644 -14.8515 -14.8515 -14.5196 -14.5196 -14.4823 -14.4823 -14.4608 -14.4608 -14.4284 -14.4284 2.7373 2.7373 2.8438 2.8438 2.9114 2.9114 2.9600 2.9600 3.3526 3.3526 3.4664 3.4664 3.7212 3.7212 3.7604 3.7604 3.9587 3.9587 4.0210 4.0210 5.0158 5.0158 6.1242 6.1242 7.8489 7.8489 8.5587 8.5587 8.6347 8.6347 8.8287 8.8287 9.4915 9.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7923 0.0000 ( 3864 PWs) bands (ev): -33.5853 -33.5853 -33.5846 -33.5846 -14.8604 -14.8604 -14.8562 -14.8562 -14.5050 -14.5050 -14.5013 -14.5013 -14.4478 -14.4478 -14.4407 -14.4407 2.7445 2.7445 2.7500 2.7500 2.8470 2.8470 2.9302 2.9302 3.2629 3.2629 3.3977 3.3977 3.7828 3.7828 3.9122 3.9122 3.9194 3.9194 3.9876 3.9876 5.1091 5.1091 5.8545 5.8545 7.6638 7.6638 7.7652 7.7652 8.9158 8.9158 9.8784 9.8784 9.9919 9.9919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7923 0.2620 ( 3874 PWs) bands (ev): -33.5852 -33.5852 -33.5846 -33.5846 -14.8626 -14.8626 -14.8567 -14.8567 -14.5196 -14.5196 -14.4802 -14.4802 -14.4666 -14.4666 -14.4318 -14.4318 2.6949 2.6949 2.8328 2.8328 2.8796 2.8796 2.9388 2.9388 3.2455 3.2455 3.5030 3.5030 3.7159 3.7159 3.7716 3.7716 4.0036 4.0036 4.0534 4.0534 5.2350 5.2350 6.1907 6.1907 7.6147 7.6147 7.8726 7.8726 8.6396 8.6396 9.2431 9.2431 9.9171 9.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7923 0.5240 ( 3872 PWs) bands (ev): -33.5848 -33.5848 -33.5846 -33.5846 -14.8636 -14.8636 -14.8604 -14.8604 -14.5177 -14.5177 -14.4983 -14.4983 -14.4518 -14.4518 -14.4354 -14.4354 2.7512 2.7512 2.8381 2.8381 2.8756 2.8756 2.9302 2.9302 3.3579 3.3579 3.4861 3.4861 3.7227 3.7227 3.7399 3.7399 4.0392 4.0392 4.0797 4.0797 5.7305 5.7305 6.4725 6.4725 7.4576 7.4576 8.2275 8.2275 8.4304 8.4304 8.4994 8.4994 9.4795 9.4795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2049-0.0000 ( 3889 PWs) bands (ev): -33.5971 -33.5971 -33.5769 -33.5769 -14.8787 -14.8787 -14.8100 -14.8100 -14.5113 -14.5113 -14.4963 -14.4963 -14.4305 -14.4305 -14.4205 -14.4205 2.5724 2.5724 2.7172 2.7172 2.7291 2.7291 3.0159 3.0159 3.1347 3.1347 3.3922 3.3922 3.5811 3.5811 3.7573 3.7573 3.7709 3.7709 3.9415 3.9415 3.9891 3.9891 6.4820 6.4820 7.9614 7.9614 8.9148 8.9148 9.5074 9.5074 9.6278 9.6278 10.2777 10.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4621 0.4621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2049 0.2620 ( 3884 PWs) bands (ev): -33.5950 -33.5950 -33.5787 -33.5787 -14.8745 -14.8745 -14.8192 -14.8192 -14.5133 -14.5133 -14.4873 -14.4873 -14.4404 -14.4404 -14.4201 -14.4201 2.6364 2.6364 2.7605 2.7605 2.9019 2.9019 3.0070 3.0070 3.2015 3.2015 3.4094 3.4094 3.5589 3.5589 3.6947 3.6947 3.7635 3.7635 3.9093 3.9093 4.0720 4.0720 6.5736 6.5736 7.8253 7.8253 8.4814 8.4814 9.3284 9.3284 9.5970 9.5970 10.0138 10.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2049 0.5240 ( 3869 PWs) bands (ev): -33.5898 -33.5898 -33.5835 -33.5835 -14.8616 -14.8616 -14.8402 -14.8402 -14.5114 -14.5114 -14.4757 -14.4757 -14.4542 -14.4542 -14.4236 -14.4236 2.7046 2.7046 2.8505 2.8505 2.9864 2.9864 3.0025 3.0025 3.3480 3.3480 3.4279 3.4279 3.6664 3.6664 3.7329 3.7329 3.8328 3.8328 3.9053 3.9053 4.3653 4.3653 5.6179 5.6179 7.9201 7.9201 8.8772 8.8772 8.9679 8.9679 9.4816 9.4816 9.6268 9.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4690-0.0000 ( 3862 PWs) bands (ev): -33.5917 -33.5917 -33.5797 -33.5797 -14.8737 -14.8737 -14.8329 -14.8329 -14.5058 -14.5058 -14.5019 -14.5019 -14.4441 -14.4441 -14.4311 -14.4311 2.7206 2.7206 2.7346 2.7346 2.7790 2.7790 2.9670 2.9670 3.3079 3.3079 3.4184 3.4184 3.7253 3.7253 3.8801 3.8801 3.9347 3.9347 3.9554 3.9554 4.0181 4.0181 7.2162 7.2162 7.3114 7.3114 8.3213 8.3213 9.0857 9.0857 9.1529 9.1529 10.1253 10.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4690 0.2620 ( 3872 PWs) bands (ev): -33.5904 -33.5904 -33.5807 -33.5807 -14.8716 -14.8716 -14.8383 -14.8383 -14.5183 -14.5183 -14.4813 -14.4813 -14.4605 -14.4605 -14.4262 -14.4262 2.6696 2.6696 2.8149 2.8149 2.8959 2.8959 2.9599 2.9599 3.2642 3.2642 3.5253 3.5253 3.6402 3.6402 3.7703 3.7703 3.9316 3.9316 4.0437 4.0437 4.2578 4.2578 7.0296 7.0296 7.6025 7.6025 8.3647 8.3647 8.7553 8.7553 9.0388 9.0388 9.7766 9.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4690 0.5240 ( 3874 PWs) bands (ev): -33.5872 -33.5872 -33.5835 -33.5835 -14.8645 -14.8645 -14.8510 -14.8510 -14.5186 -14.5186 -14.4830 -14.4830 -14.4603 -14.4603 -14.4293 -14.4293 2.7337 2.7337 2.8407 2.8407 2.9108 2.9108 2.9718 2.9718 3.3445 3.3445 3.4590 3.4590 3.7232 3.7232 3.7602 3.7602 3.9572 3.9572 4.0240 4.0240 4.9271 4.9271 6.0470 6.0470 8.3342 8.3342 8.4306 8.4306 8.8202 8.8202 8.8869 8.8869 9.2795 9.2795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.7330-0.0000 ( 3872 PWs) bands (ev): -33.5853 -33.5853 -33.5846 -33.5846 -14.8607 -14.8607 -14.8561 -14.8561 -14.5049 -14.5049 -14.5016 -14.5016 -14.4473 -14.4473 -14.4411 -14.4411 2.7430 2.7430 2.7505 2.7505 2.8488 2.8488 2.9304 2.9304 3.2628 3.2628 3.3976 3.3976 3.7763 3.7763 3.9019 3.9019 3.9219 3.9219 3.9949 3.9949 5.0735 5.0735 6.0810 6.0810 6.9774 6.9774 8.3703 8.3703 8.9010 8.9010 9.5912 9.5912 9.9257 9.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7330 0.2620 ( 3874 PWs) bands (ev): -33.5852 -33.5852 -33.5846 -33.5846 -14.8626 -14.8626 -14.8567 -14.8567 -14.5196 -14.5196 -14.4803 -14.4803 -14.4665 -14.4665 -14.4319 -14.4319 2.6955 2.6955 2.8294 2.8294 2.8800 2.8800 2.9413 2.9413 3.2451 3.2451 3.5082 3.5082 3.7011 3.7011 3.7770 3.7770 4.0040 4.0040 4.0549 4.0549 5.2118 5.2118 6.4188 6.4188 7.0643 7.0643 8.1423 8.1423 8.7838 8.7838 9.2697 9.2697 9.5932 9.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7330 0.5240 ( 3869 PWs) bands (ev): -33.5848 -33.5848 -33.5846 -33.5846 -14.8636 -14.8636 -14.8603 -14.8603 -14.5179 -14.5179 -14.4980 -14.4980 -14.4521 -14.4521 -14.4352 -14.4352 2.7503 2.7503 2.8349 2.8349 2.8680 2.8680 2.9431 2.9431 3.3565 3.3565 3.4862 3.4862 3.7250 3.7250 3.7387 3.7387 4.0377 4.0377 4.0811 4.0811 5.7187 5.7187 6.5078 6.5078 7.4919 7.4919 8.0500 8.0500 8.3895 8.3895 8.5805 8.5805 9.4328 9.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5874 0.0000 ( 3882 PWs) bands (ev): -33.5911 -33.5911 -33.5802 -33.5802 -14.8708 -14.8708 -14.8367 -14.8367 -14.5068 -14.5068 -14.4971 -14.4971 -14.4455 -14.4455 -14.4347 -14.4347 2.7382 2.7382 2.7597 2.7597 2.8377 2.8377 2.9556 2.9556 3.2953 3.2953 3.4011 3.4011 3.7796 3.7796 3.8654 3.8654 3.9025 3.9025 3.9404 3.9404 4.3551 4.3551 5.9376 5.9376 7.4368 7.4368 8.9579 8.9579 9.1029 9.1029 9.6077 9.6077 10.0090 10.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5874 0.2620 ( 3866 PWs) bands (ev): -33.5899 -33.5899 -33.5811 -33.5811 -14.8693 -14.8693 -14.8416 -14.8416 -14.5183 -14.5183 -14.4800 -14.4800 -14.4608 -14.4608 -14.4277 -14.4277 2.6892 2.6892 2.8352 2.8352 2.9020 2.9020 2.9493 2.9493 3.2642 3.2642 3.5106 3.5106 3.6998 3.6998 3.7825 3.7825 3.9313 3.9313 4.0344 4.0344 4.5553 4.5553 6.1486 6.1486 7.6690 7.6690 8.1530 8.1530 9.1147 9.1147 9.1823 9.1823 9.9746 9.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5874 0.5240 ( 3866 PWs) bands (ev): -33.5870 -33.5870 -33.5836 -33.5836 -14.8642 -14.8642 -14.8527 -14.8527 -14.5217 -14.5217 -14.4806 -14.4806 -14.4622 -14.4622 -14.4265 -14.4265 2.7439 2.7439 2.8446 2.8446 2.9017 2.9017 2.9561 2.9561 3.3622 3.3622 3.4811 3.4811 3.7198 3.7198 3.7607 3.7607 3.9588 3.9588 4.0173 4.0173 5.2621 5.2621 6.2734 6.2734 7.3359 7.3359 8.0653 8.0653 8.3833 8.3833 8.9470 8.9470 9.7618 9.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3233 0.0000 ( 3888 PWs) bands (ev): -33.5968 -33.5968 -33.5772 -33.5772 -14.8768 -14.8768 -14.8126 -14.8126 -14.5089 -14.5089 -14.4953 -14.4953 -14.4344 -14.4344 -14.4212 -14.4212 2.6905 2.6905 2.7423 2.7423 2.7637 2.7637 3.0067 3.0067 3.2003 3.2003 3.3811 3.3811 3.5903 3.5903 3.7567 3.7567 3.7787 3.7787 3.9515 3.9515 3.9780 3.9780 5.6550 5.6550 8.6138 8.6138 8.8492 8.8492 9.3089 9.3089 9.8511 9.8511 10.2137 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.3233 0.2620 ( 3880 PWs) bands (ev): -33.5948 -33.5948 -33.5790 -33.5790 -14.8732 -14.8732 -14.8216 -14.8216 -14.5125 -14.5125 -14.4868 -14.4868 -14.4420 -14.4420 -14.4204 -14.4204 2.6544 2.6544 2.8103 2.8103 2.9222 2.9222 2.9954 2.9954 3.2742 3.2742 3.4536 3.4536 3.5994 3.5994 3.7059 3.7059 3.7671 3.7671 3.9198 3.9198 4.0475 4.0475 5.9432 5.9432 7.7082 7.7082 8.9719 8.9719 9.1067 9.1067 9.6137 9.6137 10.1852 10.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3233 0.5240 ( 3865 PWs) bands (ev): -33.5896 -33.5896 -33.5836 -33.5836 -14.8618 -14.8618 -14.8418 -14.8418 -14.5131 -14.5131 -14.4776 -14.4776 -14.4523 -14.4523 -14.4216 -14.4216 2.7165 2.7165 2.8522 2.8522 2.9758 2.9758 2.9994 2.9994 3.3663 3.3663 3.4453 3.4453 3.6733 3.6733 3.7546 3.7546 3.8371 3.8371 3.9244 3.9244 4.5062 4.5062 5.8240 5.8240 7.0029 7.0029 8.1425 8.1425 9.3327 9.3327 9.7030 9.7030 10.0051 10.0051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0592-0.0000 ( 3895 PWs) bands (ev): -33.5991 -33.5991 -33.5762 -33.5762 -14.8791 -14.8791 -14.8016 -14.8016 -14.5143 -14.5143 -14.4905 -14.4905 -14.4295 -14.4295 -14.4119 -14.4119 2.4994 2.4994 2.7199 2.7199 2.7329 2.7329 2.9896 2.9896 3.0294 3.0294 3.4253 3.4253 3.6155 3.6155 3.6812 3.6812 3.7582 3.7582 3.9530 3.9530 3.9947 3.9947 5.8743 5.8743 8.1587 8.1587 9.0325 9.0325 9.5886 9.5886 10.2612 10.2613 10.5405 10.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.0592 0.2620 ( 3873 PWs) bands (ev): -33.5968 -33.5968 -33.5783 -33.5783 -14.8746 -14.8746 -14.8123 -14.8123 -14.5098 -14.5098 -14.4890 -14.4890 -14.4317 -14.4317 -14.4172 -14.4172 2.6256 2.6256 2.7428 2.7428 2.9115 2.9115 3.0263 3.0263 3.0777 3.0777 3.3969 3.3969 3.5743 3.5743 3.6496 3.6496 3.7191 3.7191 3.9124 3.9124 4.0555 4.0555 6.1541 6.1541 7.5298 7.5298 8.7567 8.7567 9.3749 9.3749 10.1498 10.1498 10.4280 10.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0592 0.5240 ( 3862 PWs) bands (ev): -33.5908 -33.5908 -33.5838 -33.5838 -14.8602 -14.8602 -14.8367 -14.8367 -14.4992 -14.4992 -14.4898 -14.4898 -14.4339 -14.4339 -14.4276 -14.4276 2.6945 2.6945 2.8538 2.8538 3.0056 3.0056 3.0193 3.0193 3.3758 3.3758 3.4269 3.4269 3.5919 3.5919 3.6419 3.6419 3.8225 3.8225 3.9132 3.9132 4.2439 4.2439 5.5477 5.5477 7.2778 7.2778 8.4473 8.4473 9.2997 9.2997 9.9483 9.9483 10.0063 10.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4097-0.0000 ( 3875 PWs) bands (ev): -33.5915 -33.5915 -33.5798 -33.5798 -14.8728 -14.8728 -14.8341 -14.8341 -14.5064 -14.5064 -14.5002 -14.5002 -14.4446 -14.4446 -14.4322 -14.4322 2.7264 2.7264 2.7428 2.7428 2.8000 2.8000 2.9633 2.9633 3.3034 3.3034 3.4136 3.4136 3.7552 3.7552 3.8772 3.8772 3.9105 3.9105 3.9500 3.9500 4.1025 4.1025 6.5621 6.5621 7.7584 7.7584 8.3408 8.3408 9.0863 9.0863 9.2945 9.2945 10.0258 10.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4097 0.2620 ( 3875 PWs) bands (ev): -33.5903 -33.5903 -33.5808 -33.5808 -14.8709 -14.8709 -14.8393 -14.8393 -14.5183 -14.5183 -14.4808 -14.4808 -14.4607 -14.4607 -14.4267 -14.4267 2.6759 2.6759 2.8222 2.8222 2.8996 2.8996 2.9551 2.9551 3.2644 3.2644 3.5166 3.5166 3.6757 3.6757 3.7692 3.7692 3.9307 3.9307 4.0426 4.0426 4.3227 4.3227 6.6837 6.6837 7.8016 7.8016 8.2665 8.2665 8.6489 8.6489 9.2790 9.2790 9.7903 9.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4097 0.5240 ( 3866 PWs) bands (ev): -33.5871 -33.5871 -33.5835 -33.5835 -14.8644 -14.8644 -14.8515 -14.8515 -14.5196 -14.5196 -14.4823 -14.4823 -14.4608 -14.4608 -14.4284 -14.4284 2.7373 2.7373 2.8438 2.8438 2.9114 2.9114 2.9600 2.9600 3.3526 3.3526 3.4664 3.4664 3.7212 3.7212 3.7604 3.7604 3.9587 3.9587 4.0210 4.0210 5.0158 5.0158 6.1242 6.1242 7.8489 7.8489 8.5587 8.5587 8.6347 8.6347 8.8287 8.8287 9.4915 9.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6738-0.0000 ( 3872 PWs) bands (ev): -33.5853 -33.5853 -33.5846 -33.5846 -14.8607 -14.8607 -14.8561 -14.8561 -14.5049 -14.5049 -14.5016 -14.5016 -14.4473 -14.4473 -14.4411 -14.4411 2.7430 2.7430 2.7505 2.7505 2.8488 2.8488 2.9304 2.9304 3.2628 3.2628 3.3976 3.3976 3.7763 3.7763 3.9019 3.9019 3.9219 3.9219 3.9949 3.9949 5.0735 5.0735 6.0810 6.0810 6.9774 6.9774 8.3703 8.3703 8.9010 8.9010 9.5912 9.5912 9.9257 9.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6738 0.2620 ( 3874 PWs) bands (ev): -33.5852 -33.5852 -33.5846 -33.5846 -14.8626 -14.8626 -14.8567 -14.8567 -14.5196 -14.5196 -14.4803 -14.4803 -14.4665 -14.4665 -14.4319 -14.4319 2.6955 2.6955 2.8294 2.8294 2.8800 2.8800 2.9413 2.9413 3.2451 3.2451 3.5082 3.5082 3.7011 3.7011 3.7770 3.7770 4.0040 4.0040 4.0549 4.0549 5.2118 5.2118 6.4188 6.4188 7.0643 7.0643 8.1423 8.1423 8.7838 8.7838 9.2697 9.2697 9.5932 9.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6738 0.5240 ( 3869 PWs) bands (ev): -33.5848 -33.5848 -33.5846 -33.5846 -14.8636 -14.8636 -14.8603 -14.8603 -14.5179 -14.5179 -14.4980 -14.4980 -14.4521 -14.4521 -14.4352 -14.4352 2.7503 2.7503 2.8349 2.8349 2.8680 2.8680 2.9431 2.9431 3.3565 3.3565 3.4862 3.4862 3.7250 3.7250 3.7387 3.7387 4.0377 4.0377 4.0811 4.0811 5.7187 5.7187 6.5078 6.5078 7.4919 7.4919 8.0500 8.0500 8.3895 8.3895 8.5805 8.5805 9.4328 9.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9379-0.0000 ( 3872 PWs) bands (ev): -33.5909 -33.5909 -33.5804 -33.5804 -14.8697 -14.8697 -14.8379 -14.8379 -14.5069 -14.5069 -14.4957 -14.4957 -14.4457 -14.4457 -14.4361 -14.4361 2.7442 2.7442 2.7683 2.7683 2.8548 2.8548 2.9517 2.9517 3.2916 3.2916 3.3940 3.3940 3.7738 3.7738 3.8640 3.8640 3.9047 3.9047 3.9369 3.9369 4.5860 4.5860 5.5828 5.5828 7.2722 7.2722 8.9020 8.9020 9.6637 9.6637 9.8038 9.8038 10.0058 10.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9379 0.2620 ( 3868 PWs) bands (ev): -33.5898 -33.5898 -33.5812 -33.5812 -14.8684 -14.8684 -14.8428 -14.8428 -14.5183 -14.5183 -14.4797 -14.4797 -14.4607 -14.4607 -14.4283 -14.4283 2.6962 2.6962 2.8408 2.8408 2.9000 2.9000 2.9489 2.9489 3.2641 3.2641 3.5108 3.5108 3.6941 3.6941 3.7940 3.7940 3.9324 3.9324 4.0290 4.0290 4.7717 4.7717 5.8205 5.8205 7.5098 7.5098 8.2421 8.2421 9.0043 9.0043 9.4676 9.4676 9.9116 9.9116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9379 0.5240 ( 3854 PWs) bands (ev): -33.5869 -33.5869 -33.5837 -33.5837 -14.8640 -14.8640 -14.8533 -14.8533 -14.5227 -14.5227 -14.4796 -14.4796 -14.4630 -14.4630 -14.4256 -14.4256 2.7467 2.7467 2.8427 2.8427 2.8933 2.8933 2.9614 2.9614 3.3648 3.3648 3.4880 3.4880 3.7198 3.7198 3.7614 3.7614 3.9576 3.9576 4.0164 4.0164 5.4584 5.4584 6.2860 6.2860 7.1636 7.1636 7.7715 7.7715 8.3011 8.3011 8.9382 8.9382 9.9446 9.9446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3826 0.0000 ( 3879 PWs) bands (ev): -33.5964 -33.5964 -33.5775 -33.5775 -14.8747 -14.8747 -14.8154 -14.8154 -14.5064 -14.5064 -14.4938 -14.4938 -14.4388 -14.4388 -14.4217 -14.4217 2.7368 2.7368 2.7676 2.7676 2.8269 2.8269 2.9976 2.9976 3.3311 3.3311 3.3865 3.3865 3.6171 3.6171 3.7620 3.7620 3.8244 3.8244 3.9504 3.9504 4.0576 4.0576 4.8625 4.8625 8.7646 8.7646 9.0339 9.0339 9.1564 9.1564 10.2607 10.2607 10.3324 10.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3826 0.2620 ( 3861 PWs) bands (ev): -33.5945 -33.5945 -33.5792 -33.5792 -14.8718 -14.8718 -14.8241 -14.8241 -14.5115 -14.5115 -14.4864 -14.4864 -14.4433 -14.4433 -14.4208 -14.4208 2.6730 2.6730 2.8414 2.8414 2.9328 2.9328 2.9861 2.9861 3.3098 3.3098 3.4795 3.4795 3.6458 3.6458 3.7592 3.7592 3.8383 3.8383 4.0000 4.0000 4.0929 4.0929 5.1899 5.1899 7.9371 7.9371 8.6706 8.6706 8.9748 8.9748 10.1148 10.1148 10.3478 10.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8364 0.8364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3826 0.5240 ( 3863 PWs) bands (ev): -33.5895 -33.5895 -33.5837 -33.5837 -14.8620 -14.8620 -14.8435 -14.8435 -14.5148 -14.5148 -14.4793 -14.4793 -14.4504 -14.4504 -14.4198 -14.4198 2.7281 2.7281 2.8539 2.8539 2.9609 2.9609 3.0016 3.0016 3.3751 3.3751 3.4589 3.4589 3.6706 3.6706 3.7725 3.7725 3.8397 3.8397 3.9408 3.9408 4.8233 4.8233 6.0276 6.0276 6.3485 6.3485 7.4790 7.4790 9.3516 9.3516 9.8454 9.8454 10.5384 10.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1185 0.0000 ( 3870 PWs) bands (ev): -33.5987 -33.5987 -33.5766 -33.5766 -14.8766 -14.8766 -14.8049 -14.8049 -14.5105 -14.5105 -14.4891 -14.4891 -14.4353 -14.4353 -14.4124 -14.4124 2.7032 2.7032 2.7517 2.7517 2.7858 2.7858 3.0185 3.0185 3.0782 3.0782 3.4105 3.4105 3.6289 3.6289 3.6821 3.6821 3.7736 3.7736 3.9606 3.9606 3.9788 3.9788 4.9540 4.9540 8.6424 8.6424 9.1129 9.1129 9.3638 9.3638 10.3333 10.3333 10.7853 10.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1185 0.2620 ( 3883 PWs) bands (ev): -33.5965 -33.5965 -33.5786 -33.5786 -14.8731 -14.8731 -14.8155 -14.8155 -14.5075 -14.5075 -14.4895 -14.4895 -14.4347 -14.4347 -14.4167 -14.4167 2.6498 2.6498 2.8245 2.8245 2.9312 2.9312 3.0174 3.0174 3.2582 3.2582 3.4031 3.4031 3.6342 3.6342 3.6721 3.6721 3.7299 3.7299 3.9135 3.9135 4.0250 4.0250 5.3030 5.3030 7.6619 7.6619 8.7864 8.7864 9.2700 9.2700 10.4814 10.4814 10.5073 10.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1185 0.5240 ( 3869 PWs) bands (ev): -33.5907 -33.5907 -33.5838 -33.5838 -14.8607 -14.8607 -14.8390 -14.8390 -14.5003 -14.5003 -14.4927 -14.4927 -14.4319 -14.4319 -14.4251 -14.4251 2.7112 2.7112 2.8561 2.8561 2.9984 2.9984 3.0105 3.0105 3.3955 3.3955 3.4291 3.4291 3.6188 3.6188 3.7214 3.7214 3.8316 3.8316 3.9310 3.9310 4.4355 4.4355 5.8489 5.8489 6.3144 6.3144 7.6265 7.6265 9.8300 9.8300 10.2642 10.2642 10.4450 10.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1456-0.0000 ( 3888 PWs) bands (ev): -33.5968 -33.5968 -33.5772 -33.5772 -14.8768 -14.8768 -14.8126 -14.8126 -14.5089 -14.5089 -14.4953 -14.4953 -14.4344 -14.4344 -14.4212 -14.4212 2.6905 2.6905 2.7423 2.7423 2.7637 2.7637 3.0067 3.0067 3.2003 3.2003 3.3811 3.3811 3.5903 3.5903 3.7567 3.7567 3.7787 3.7787 3.9515 3.9515 3.9780 3.9780 5.6550 5.6550 8.6138 8.6138 8.8492 8.8492 9.3089 9.3089 9.8511 9.8511 10.2137 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.1456 0.2620 ( 3880 PWs) bands (ev): -33.5948 -33.5948 -33.5790 -33.5790 -14.8732 -14.8732 -14.8216 -14.8216 -14.5125 -14.5125 -14.4868 -14.4868 -14.4420 -14.4420 -14.4204 -14.4204 2.6544 2.6544 2.8103 2.8103 2.9222 2.9222 2.9954 2.9954 3.2742 3.2742 3.4536 3.4536 3.5994 3.5994 3.7059 3.7059 3.7671 3.7671 3.9198 3.9198 4.0475 4.0475 5.9432 5.9432 7.7082 7.7082 8.9719 8.9719 9.1067 9.1067 9.6137 9.6137 10.1852 10.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1456 0.5240 ( 3865 PWs) bands (ev): -33.5896 -33.5896 -33.5836 -33.5836 -14.8618 -14.8618 -14.8418 -14.8418 -14.5131 -14.5131 -14.4776 -14.4776 -14.4523 -14.4523 -14.4216 -14.4216 2.7165 2.7165 2.8522 2.8522 2.9758 2.9758 2.9994 2.9994 3.3663 3.3663 3.4453 3.4453 3.6733 3.6733 3.7546 3.7546 3.8371 3.8371 3.9244 3.9244 4.5062 4.5062 5.8240 5.8240 7.0029 7.0029 8.1425 8.1425 9.3327 9.3327 9.7030 9.7030 10.0051 10.0051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6146 0.0000 ( 3864 PWs) bands (ev): -33.5853 -33.5853 -33.5846 -33.5846 -14.8604 -14.8604 -14.8562 -14.8562 -14.5050 -14.5050 -14.5013 -14.5013 -14.4478 -14.4478 -14.4407 -14.4407 2.7445 2.7445 2.7500 2.7500 2.8470 2.8470 2.9302 2.9302 3.2629 3.2629 3.3977 3.3977 3.7828 3.7828 3.9122 3.9122 3.9194 3.9194 3.9876 3.9876 5.1091 5.1091 5.8545 5.8545 7.6638 7.6638 7.7652 7.7652 8.9158 8.9158 9.8784 9.8784 9.9919 9.9919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6146 0.2620 ( 3874 PWs) bands (ev): -33.5852 -33.5852 -33.5846 -33.5846 -14.8626 -14.8626 -14.8567 -14.8567 -14.5196 -14.5196 -14.4802 -14.4802 -14.4666 -14.4666 -14.4318 -14.4318 2.6949 2.6949 2.8328 2.8328 2.8796 2.8796 2.9388 2.9388 3.2455 3.2455 3.5030 3.5030 3.7159 3.7159 3.7716 3.7716 4.0036 4.0036 4.0534 4.0534 5.2350 5.2350 6.1907 6.1907 7.6147 7.6147 7.8726 7.8726 8.6396 8.6396 9.2431 9.2431 9.9171 9.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6146 0.5240 ( 3872 PWs) bands (ev): -33.5848 -33.5848 -33.5846 -33.5846 -14.8636 -14.8636 -14.8604 -14.8604 -14.5177 -14.5177 -14.4983 -14.4983 -14.4518 -14.4518 -14.4354 -14.4354 2.7512 2.7512 2.8381 2.8381 2.8756 2.8756 2.9302 2.9302 3.3579 3.3579 3.4861 3.4861 3.7227 3.7227 3.7399 3.7399 4.0392 4.0392 4.0797 4.0797 5.7305 5.7305 6.4725 6.4725 7.4576 7.4576 8.2275 8.2275 8.4304 8.4304 8.4994 8.4994 9.4795 9.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3505 0.0000 ( 3882 PWs) bands (ev): -33.5911 -33.5911 -33.5802 -33.5802 -14.8708 -14.8708 -14.8367 -14.8367 -14.5068 -14.5068 -14.4971 -14.4971 -14.4455 -14.4455 -14.4347 -14.4347 2.7382 2.7382 2.7597 2.7597 2.8377 2.8377 2.9556 2.9556 3.2953 3.2953 3.4011 3.4011 3.7796 3.7796 3.8654 3.8654 3.9025 3.9025 3.9404 3.9404 4.3551 4.3551 5.9376 5.9376 7.4368 7.4368 8.9579 8.9579 9.1029 9.1029 9.6077 9.6077 10.0090 10.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3505 0.2620 ( 3866 PWs) bands (ev): -33.5899 -33.5899 -33.5811 -33.5811 -14.8693 -14.8693 -14.8416 -14.8416 -14.5183 -14.5183 -14.4800 -14.4800 -14.4608 -14.4608 -14.4277 -14.4277 2.6892 2.6892 2.8352 2.8352 2.9020 2.9020 2.9493 2.9493 3.2642 3.2642 3.5106 3.5106 3.6998 3.6998 3.7825 3.7825 3.9313 3.9313 4.0344 4.0344 4.5553 4.5553 6.1486 6.1486 7.6690 7.6690 8.1530 8.1530 9.1147 9.1147 9.1823 9.1823 9.9746 9.9746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3505 0.5240 ( 3866 PWs) bands (ev): -33.5870 -33.5870 -33.5836 -33.5836 -14.8642 -14.8642 -14.8527 -14.8527 -14.5217 -14.5217 -14.4806 -14.4806 -14.4622 -14.4622 -14.4265 -14.4265 2.7439 2.7439 2.8446 2.8446 2.9017 2.9017 2.9561 2.9561 3.3622 3.3622 3.4811 3.4811 3.7198 3.7198 3.7607 3.7607 3.9588 3.9588 4.0173 4.0173 5.2621 5.2621 6.2734 6.2734 7.3359 7.3359 8.0653 8.0653 8.3833 8.3833 8.9470 8.9470 9.7618 9.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0864 0.0000 ( 3879 PWs) bands (ev): -33.5964 -33.5964 -33.5775 -33.5775 -14.8747 -14.8747 -14.8154 -14.8154 -14.5064 -14.5064 -14.4938 -14.4938 -14.4388 -14.4388 -14.4217 -14.4217 2.7368 2.7368 2.7676 2.7676 2.8269 2.8269 2.9976 2.9976 3.3311 3.3311 3.3865 3.3865 3.6171 3.6171 3.7620 3.7620 3.8244 3.8244 3.9504 3.9504 4.0576 4.0576 4.8625 4.8625 8.7646 8.7646 9.0339 9.0339 9.1564 9.1564 10.2607 10.2607 10.3324 10.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.0864 0.2620 ( 3861 PWs) bands (ev): -33.5945 -33.5945 -33.5792 -33.5792 -14.8718 -14.8718 -14.8241 -14.8241 -14.5115 -14.5115 -14.4864 -14.4864 -14.4433 -14.4433 -14.4208 -14.4208 2.6730 2.6730 2.8414 2.8414 2.9328 2.9328 2.9861 2.9861 3.3098 3.3098 3.4795 3.4795 3.6458 3.6458 3.7592 3.7592 3.8383 3.8383 4.0000 4.0000 4.0929 4.0929 5.1899 5.1899 7.9371 7.9371 8.6706 8.6706 8.9748 8.9748 10.1148 10.1148 10.3478 10.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8364 0.8364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0864 0.5240 ( 3863 PWs) bands (ev): -33.5895 -33.5895 -33.5837 -33.5837 -14.8620 -14.8620 -14.8435 -14.8435 -14.5148 -14.5148 -14.4793 -14.4793 -14.4504 -14.4504 -14.4198 -14.4198 2.7281 2.7281 2.8539 2.8539 2.9609 2.9609 3.0016 3.0016 3.3751 3.3751 3.4589 3.4589 3.6706 3.6706 3.7725 3.7725 3.8397 3.8397 3.9408 3.9408 4.8233 4.8233 6.0276 6.0276 6.3485 6.3485 7.4790 7.4790 9.3516 9.3516 9.8454 9.8454 10.5384 10.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4069 0.0000 ( 3884 PWs) bands (ev): -33.5985 -33.5985 -33.5768 -33.5768 -14.8754 -14.8754 -14.8067 -14.8067 -14.5087 -14.5087 -14.4884 -14.4884 -14.4386 -14.4386 -14.4127 -14.4127 2.7371 2.7371 2.7679 2.7679 2.8240 2.8240 3.0132 3.0132 3.2482 3.2482 3.4036 3.4036 3.6513 3.6513 3.6784 3.6784 3.8431 3.8431 3.9565 3.9565 4.0790 4.0790 4.3154 4.3154 8.7905 8.7905 9.1867 9.1867 9.2800 9.2800 10.3735 10.3735 10.6850 10.6850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-1.4069 0.2620 ( 3878 PWs) bands (ev): -33.5963 -33.5963 -33.5787 -33.5787 -14.8722 -14.8722 -14.8171 -14.8171 -14.5062 -14.5062 -14.4901 -14.4901 -14.4359 -14.4359 -14.4167 -14.4167 2.6624 2.6624 2.8419 2.8419 2.9366 2.9366 3.0127 3.0127 3.3365 3.3365 3.4156 3.4156 3.6399 3.6399 3.7007 3.7007 3.8605 3.8605 3.9866 3.9866 4.0475 4.0475 4.7158 4.7158 7.9248 7.9248 8.3798 8.3798 9.4223 9.4223 10.5578 10.5578 10.7833 10.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9268 0.9268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4069 0.5240 ( 3872 PWs) bands (ev): -33.5906 -33.5906 -33.5839 -33.5839 -14.8609 -14.8609 -14.8401 -14.8401 -14.5005 -14.5005 -14.4943 -14.4943 -14.4306 -14.4306 -14.4242 -14.4242 2.7195 2.7195 2.8575 2.8575 2.9943 2.9943 3.0061 3.0061 3.4043 3.4043 3.4262 3.4262 3.6241 3.6241 3.7432 3.7432 3.8360 3.8360 3.9405 3.9405 4.7012 4.7012 5.7692 5.7692 6.1175 6.1175 7.1720 7.1720 10.0180 10.0180 10.4771 10.4771 10.5188 10.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9593 ev ! total energy = -318.82008713 Ry Harris-Foulkes estimate = -318.82008713 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -105.08925002 Ry hartree contribution = 76.21227944 Ry xc contribution = -68.75691000 Ry ewald contribution = -221.18609274 Ry smearing contrib. (-TS) = -0.00011381 Ry convergence has been achieved in 11 iterations Writing output data file CaAg.save init_run : 4.69s CPU 5.50s WALL ( 1 calls) electrons : 153.35s CPU 155.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 4.47s WALL ( 1 calls) potinit : 0.07s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 133.49s CPU 135.25s WALL ( 12 calls) sum_band : 18.12s CPU 18.33s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.12s WALL ( 12 calls) newd : 1.64s CPU 1.66s WALL ( 12 calls) mix_rho : 0.08s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.21s WALL ( 1500 calls) cegterg : 129.26s CPU 130.98s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.97s CPU 1.31s WALL ( 720 calls) addusdens : 0.62s CPU 0.62s WALL ( 12 calls) Called by *egterg: h_psi : 92.56s CPU 95.23s WALL ( 4157 calls) s_psi : 5.61s CPU 5.76s WALL ( 4157 calls) g_psi : 0.08s CPU 0.12s WALL ( 3377 calls) cdiaghg : 24.01s CPU 23.09s WALL ( 4037 calls) cegterg:over : 4.17s CPU 3.71s WALL ( 3377 calls) cegterg:upda : 0.81s CPU 1.83s WALL ( 3377 calls) cegterg:last : 0.50s CPU 0.86s WALL ( 778 calls) Called by h_psi: h_psi:vloc : 86.37s CPU 87.72s WALL ( 4157 calls) h_psi:vnl : 6.17s CPU 7.40s WALL ( 4157 calls) add_vuspsi : 2.97s CPU 3.84s WALL ( 4157 calls) General routines calbec : 4.25s CPU 4.53s WALL ( 4877 calls) fft : 0.23s CPU 0.29s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 100.32s CPU 97.90s WALL ( 490048 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 91.52s CPU 60.80s WALL ( 490510 calls) PWSCF : 2m43.68s CPU 2m49.51s WALL This run was terminated on: 16:10:31 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=