Program PWSCF v.5.1.1 starts on 23Jul2015 at 17:27:27 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 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 41 24 7 1987 908 145 Max 42 25 9 1994 935 149 Sum 1979 1179 343 95487 44235 7049 bravais-lattice index = 14 lattice parameter (alat) = 6.1378 a.u. unit-cell volume = 782.2072 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 6.137830 celldm(2)= 1.764470 celldm(3)= 1.917180 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.764470 0.000000 ) a(3) = ( 0.000000 0.000000 1.917180 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.566742 -0.000000 ) b(3) = ( 0.000000 0.000000 0.521599 ) PseudoPot. # 1 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1303999), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.2607997), wk = 0.0078125 k( 4) = ( 0.0000000 0.1416856 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1416856 0.1303999), wk = 0.0156250 k( 6) = ( 0.0000000 0.1416856 -0.2607997), wk = 0.0156250 k( 7) = ( 0.0000000 -0.2833711 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.2833711 0.1303999), wk = 0.0156250 k( 9) = ( 0.0000000 -0.2833711 -0.2607997), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.1303999), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.2607997), wk = 0.0156250 k( 13) = ( 0.1250000 0.1416856 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.1416856 0.1303999), wk = 0.0312500 k( 15) = ( 0.1250000 0.1416856 -0.2607997), wk = 0.0312500 k( 16) = ( 0.1250000 -0.2833711 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.2833711 0.1303999), wk = 0.0312500 k( 18) = ( 0.1250000 -0.2833711 -0.2607997), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.1303999), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.2607997), wk = 0.0156250 k( 22) = ( 0.2500000 0.1416856 -0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.1416856 0.1303999), wk = 0.0312500 k( 24) = ( 0.2500000 0.1416856 -0.2607997), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2833711 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.2833711 0.1303999), wk = 0.0312500 k( 27) = ( 0.2500000 -0.2833711 -0.2607997), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.1303999), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.2607997), wk = 0.0156250 k( 31) = ( 0.3750000 0.1416856 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1416856 0.1303999), wk = 0.0312500 k( 33) = ( 0.3750000 0.1416856 -0.2607997), wk = 0.0312500 k( 34) = ( 0.3750000 -0.2833711 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.2833711 0.1303999), wk = 0.0312500 k( 36) = ( 0.3750000 -0.2833711 -0.2607997), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.1303999), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.2607997), wk = 0.0078125 k( 40) = ( -0.5000000 0.1416856 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1416856 0.1303999), wk = 0.0156250 k( 42) = ( -0.5000000 0.1416856 -0.2607997), wk = 0.0156250 k( 43) = ( -0.5000000 -0.2833711 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.2833711 0.1303999), wk = 0.0156250 k( 45) = ( -0.5000000 -0.2833711 -0.2607997), wk = 0.0078125 k( 46) = ( 0.0000000 0.1416856 -0.1303999), wk = 0.0156250 k( 47) = ( -0.1250000 0.1416856 -0.1303999), wk = 0.0312500 k( 48) = ( -0.2500000 0.1416856 -0.1303999), wk = 0.0312500 k( 49) = ( -0.3750000 0.1416856 -0.1303999), wk = 0.0312500 k( 50) = ( 0.5000000 0.1416856 -0.1303999), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0312500 k( 15) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0312500 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0312500 k( 33) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k( 42) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k( 47) = ( -0.1250000 0.2500000 -0.2500000), wk = 0.0312500 k( 48) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 49) = ( -0.3750000 0.2500000 -0.2500000), wk = 0.0312500 k( 50) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0156250 Dense grid: 95487 G-vectors FFT dimensions: ( 40, 72, 75) Smooth grid: 44235 G-vectors FFT dimensions: ( 30, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 252, 92) NL pseudopotentials 0.37 Mb ( 126, 192) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 1989) G-vector shells 0.01 Mb ( 995) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 252, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 75.99708, renormalised to 76.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 63.9 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 2.5 total cpu time spent up to now is 133.0 secs total energy = -689.48395813 Ry Harris-Foulkes estimate = -689.56721993 Ry estimated scf accuracy < 0.27289387 Ry iteration # 2 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.1 negative rho (up, down): 1.816E-03 0.000E+00 total cpu time spent up to now is 163.9 secs total energy = -689.50980464 Ry Harris-Foulkes estimate = -689.51042793 Ry estimated scf accuracy < 0.51931655 Ry iteration # 3 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 188.2 secs total energy = -689.33924741 Ry Harris-Foulkes estimate = -689.51486587 Ry estimated scf accuracy < 1.56556689 Ry iteration # 4 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 219.6 secs total energy = -689.45061715 Ry Harris-Foulkes estimate = -689.38080348 Ry estimated scf accuracy < 0.26250738 Ry iteration # 5 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 243.8 secs total energy = -689.47535587 Ry Harris-Foulkes estimate = -689.45278567 Ry estimated scf accuracy < 0.07456445 Ry iteration # 6 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.81E-05, avg # of iterations = 1.7 total cpu time spent up to now is 270.3 secs total energy = -689.47723383 Ry Harris-Foulkes estimate = -689.47837575 Ry estimated scf accuracy < 0.05934746 Ry iteration # 7 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 294.5 secs total energy = -689.46995260 Ry Harris-Foulkes estimate = -689.47757171 Ry estimated scf accuracy < 0.06499608 Ry iteration # 8 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.81E-05, avg # of iterations = 1.9 total cpu time spent up to now is 321.3 secs total energy = -689.48381092 Ry Harris-Foulkes estimate = -689.47222717 Ry estimated scf accuracy < 0.00989444 Ry iteration # 9 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 3.3 total cpu time spent up to now is 352.2 secs total energy = -689.48828474 Ry Harris-Foulkes estimate = -689.48407242 Ry estimated scf accuracy < 0.00877498 Ry iteration # 10 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.8 total cpu time spent up to now is 378.7 secs total energy = -689.49050285 Ry Harris-Foulkes estimate = -689.48848514 Ry estimated scf accuracy < 0.00283777 Ry iteration # 11 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 4.4 total cpu time spent up to now is 412.9 secs total energy = -689.49107434 Ry Harris-Foulkes estimate = -689.49061955 Ry estimated scf accuracy < 0.00045648 Ry iteration # 12 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 445.0 secs total energy = -689.49144060 Ry Harris-Foulkes estimate = -689.49110779 Ry estimated scf accuracy < 0.00100018 Ry iteration # 13 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 1.6 total cpu time spent up to now is 471.0 secs total energy = -689.49158564 Ry Harris-Foulkes estimate = -689.49145443 Ry estimated scf accuracy < 0.00021546 Ry iteration # 14 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 501.1 secs total energy = -689.49181817 Ry Harris-Foulkes estimate = -689.49160403 Ry estimated scf accuracy < 0.00031053 Ry iteration # 15 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 528.8 secs total energy = -689.49186979 Ry Harris-Foulkes estimate = -689.49182849 Ry estimated scf accuracy < 0.00009538 Ry iteration # 16 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 553.0 secs total energy = -689.49188574 Ry Harris-Foulkes estimate = -689.49187109 Ry estimated scf accuracy < 0.00003142 Ry iteration # 17 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 581.4 secs total energy = -689.49191594 Ry Harris-Foulkes estimate = -689.49188761 Ry estimated scf accuracy < 0.00001934 Ry iteration # 18 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 1.4 total cpu time spent up to now is 606.6 secs total energy = -689.49192362 Ry Harris-Foulkes estimate = -689.49191644 Ry estimated scf accuracy < 0.00001533 Ry iteration # 19 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.2 total cpu time spent up to now is 631.3 secs total energy = -689.49192687 Ry Harris-Foulkes estimate = -689.49192395 Ry estimated scf accuracy < 0.00000390 Ry iteration # 20 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 2.1 total cpu time spent up to now is 658.4 secs total energy = -689.49193054 Ry Harris-Foulkes estimate = -689.49192703 Ry estimated scf accuracy < 0.00000081 Ry iteration # 21 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.7 total cpu time spent up to now is 684.5 secs total energy = -689.49193197 Ry Harris-Foulkes estimate = -689.49193055 Ry estimated scf accuracy < 0.00000110 Ry iteration # 22 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 712.1 secs total energy = -689.49193270 Ry Harris-Foulkes estimate = -689.49193201 Ry estimated scf accuracy < 0.00000111 Ry iteration # 23 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 736.3 secs total energy = -689.49193300 Ry Harris-Foulkes estimate = -689.49193271 Ry estimated scf accuracy < 0.00000093 Ry iteration # 24 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.7 total cpu time spent up to now is 762.2 secs total energy = -689.49193330 Ry Harris-Foulkes estimate = -689.49193303 Ry estimated scf accuracy < 0.00000108 Ry iteration # 25 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 786.5 secs total energy = -689.49193341 Ry Harris-Foulkes estimate = -689.49193331 Ry estimated scf accuracy < 0.00000091 Ry iteration # 26 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 814.4 secs total energy = -689.49193317 Ry Harris-Foulkes estimate = -689.49193345 Ry estimated scf accuracy < 0.00000303 Ry iteration # 27 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 845.1 secs total energy = -689.49193346 Ry Harris-Foulkes estimate = -689.49193326 Ry estimated scf accuracy < 0.00000103 Ry iteration # 28 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 876.6 secs total energy = -689.49193279 Ry Harris-Foulkes estimate = -689.49193363 Ry estimated scf accuracy < 0.00000951 Ry iteration # 29 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 908.1 secs total energy = -689.49193304 Ry Harris-Foulkes estimate = -689.49193299 Ry estimated scf accuracy < 0.00000248 Ry iteration # 30 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 938.2 secs total energy = -689.49193327 Ry Harris-Foulkes estimate = -689.49193312 Ry estimated scf accuracy < 0.00000123 Ry iteration # 31 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 962.5 secs total energy = -689.49193339 Ry Harris-Foulkes estimate = -689.49193328 Ry estimated scf accuracy < 0.00000020 Ry iteration # 32 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 990.6 secs total energy = -689.49193347 Ry Harris-Foulkes estimate = -689.49193340 Ry estimated scf accuracy < 0.00000057 Ry iteration # 33 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1019.1 secs total energy = -689.49193354 Ry Harris-Foulkes estimate = -689.49193348 Ry estimated scf accuracy < 0.00000006 Ry iteration # 34 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1048.4 secs total energy = -689.49193356 Ry Harris-Foulkes estimate = -689.49193355 Ry estimated scf accuracy < 0.00000023 Ry iteration # 35 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1079.2 secs total energy = -689.49193357 Ry Harris-Foulkes estimate = -689.49193357 Ry estimated scf accuracy < 0.00000018 Ry iteration # 36 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 1.6 total cpu time spent up to now is 1105.0 secs total energy = -689.49193358 Ry Harris-Foulkes estimate = -689.49193357 Ry estimated scf accuracy < 0.00000014 Ry iteration # 37 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1133.7 secs total energy = -689.49193355 Ry Harris-Foulkes estimate = -689.49193358 Ry estimated scf accuracy < 0.00000040 Ry iteration # 38 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1164.5 secs total energy = -689.49193357 Ry Harris-Foulkes estimate = -689.49193355 Ry estimated scf accuracy < 0.00000004 Ry iteration # 39 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1192.0 secs total energy = -689.49193358 Ry Harris-Foulkes estimate = -689.49193357 Ry estimated scf accuracy < 0.00000008 Ry iteration # 40 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 1.9 total cpu time spent up to now is 1218.7 secs total energy = -689.49193359 Ry Harris-Foulkes estimate = -689.49193358 Ry estimated scf accuracy < 0.00000003 Ry iteration # 41 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1242.9 secs total energy = -689.49193359 Ry Harris-Foulkes estimate = -689.49193359 Ry estimated scf accuracy < 0.00000008 Ry iteration # 42 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1269.2 secs total energy = -689.49193359 Ry Harris-Foulkes estimate = -689.49193359 Ry estimated scf accuracy < 0.00000002 Ry iteration # 43 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1297.6 secs total energy = -689.49193360 Ry Harris-Foulkes estimate = -689.49193359 Ry estimated scf accuracy < 0.00000002 Ry iteration # 44 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 1.6 total cpu time spent up to now is 1323.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5507 PWs) bands (ev): -55.9056 -55.9056 -55.8829 -55.8829 -55.8700 -55.8700 -55.8476 -55.8476 -27.4065 -27.4065 -27.3408 -27.3408 -27.3149 -27.3149 -27.2414 -27.2414 -17.8717 -17.8717 -17.7918 -17.7918 -17.7789 -17.7789 -17.6612 -17.6612 -17.4750 -17.4750 -17.4595 -17.4595 -17.3986 -17.3986 -17.3517 -17.3517 3.4133 3.4133 5.6749 5.6749 6.4694 6.4694 7.4583 7.4583 10.1344 10.1344 10.1678 10.1678 12.3670 12.3670 12.3975 12.3975 13.1936 13.1936 13.7011 13.7011 13.9076 13.9076 13.9703 13.9703 14.0666 14.0666 14.6503 14.6503 14.9011 14.9011 15.6214 15.6214 16.3039 16.3039 16.7575 16.7575 17.0600 17.0600 17.3824 17.3824 17.4101 17.4101 17.5863 17.5863 17.6567 17.6567 18.7392 18.7392 18.9297 18.9297 19.3606 19.3606 19.6523 19.6523 19.9281 19.9281 20.3308 20.3308 20.4555 20.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.1304 ( 5560 PWs) bands (ev): -55.9034 -55.9034 -55.8890 -55.8890 -55.8640 -55.8640 -55.8497 -55.8497 -27.4005 -27.4005 -27.3600 -27.3600 -27.2947 -27.2947 -27.2486 -27.2486 -17.8635 -17.8635 -17.8173 -17.8173 -17.7439 -17.7439 -17.6698 -17.6698 -17.4737 -17.4737 -17.4628 -17.4628 -17.3969 -17.3969 -17.3624 -17.3624 3.6638 3.6638 5.1870 5.1870 6.7289 6.7289 7.3551 7.3551 9.6615 9.6615 11.3615 11.3615 11.4618 11.4618 12.6249 12.6249 12.9867 12.9867 13.8635 13.8635 14.0819 14.0819 14.1240 14.1240 14.3653 14.3653 14.6157 14.6157 14.8427 14.8427 15.8419 15.8419 16.0772 16.0772 16.2823 16.2823 16.4126 16.4126 16.6151 16.6151 17.1440 17.1440 17.7501 17.7501 17.9515 17.9515 18.4643 18.4643 18.7825 18.7825 19.6107 19.6107 20.3695 20.3695 20.4788 20.4788 20.5660 20.5660 20.7769 20.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000-0.2608 ( 5532 PWs) bands (ev): -55.8974 -55.8974 -55.8974 -55.8974 -55.8556 -55.8556 -55.8556 -55.8556 -27.3837 -27.3837 -27.3837 -27.3837 -27.2681 -27.2681 -27.2681 -27.2681 -17.8431 -17.8431 -17.8431 -17.8431 -17.6995 -17.6995 -17.6995 -17.6995 -17.4694 -17.4694 -17.4694 -17.4694 -17.3838 -17.3838 -17.3838 -17.3838 4.3399 4.3399 4.3399 4.3399 7.0845 7.0845 7.0845 7.0845 10.1934 10.1934 10.1934 10.1934 12.5483 12.5483 12.5483 12.5483 13.3786 13.3786 13.3786 13.3786 14.1275 14.1275 14.1275 14.1275 14.5563 14.5563 14.5563 14.5563 15.2392 15.2392 15.2392 15.2392 15.9628 15.9628 15.9628 15.9628 16.4218 16.4218 16.4218 16.4218 16.8627 16.8627 16.8627 16.8627 18.3551 18.3551 18.3551 18.3551 19.1825 19.1825 19.1825 19.1825 20.7546 20.7546 20.7547 20.7547 21.3762 21.3762 21.3762 21.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1417-0.0000 ( 5542 PWs) bands (ev): -55.9023 -55.9023 -55.8862 -55.8862 -55.8667 -55.8667 -55.8509 -55.8509 -27.3967 -27.3967 -27.3503 -27.3503 -27.3040 -27.3040 -27.2521 -27.2521 -17.8407 -17.8407 -17.7950 -17.7950 -17.7263 -17.7263 -17.6611 -17.6611 -17.5285 -17.5285 -17.4970 -17.4970 -17.3910 -17.3910 -17.3556 -17.3556 3.7191 3.7191 5.3761 5.3761 6.4804 6.4804 6.9519 6.9519 10.2353 10.2353 10.9789 10.9789 11.8266 11.8266 12.6563 12.6563 13.3763 13.3763 13.7002 13.7002 13.7703 13.7703 14.3688 14.3688 14.4987 14.4987 14.6863 14.6863 14.8863 14.8863 14.9696 14.9696 15.8810 15.8810 16.4883 16.4883 16.9976 16.9976 17.1036 17.1036 17.2065 17.2065 18.0635 18.0635 18.1685 18.1685 18.7025 18.7025 19.1048 19.1048 19.3582 19.3582 19.7720 19.7720 20.0810 20.0810 20.3506 20.3506 20.7156 20.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8321 0.8321 0.0000 0.0000 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 0.1417 0.1304 ( 5542 PWs) bands (ev): -55.9005 -55.9005 -55.8898 -55.8898 -55.8632 -55.8632 -55.8526 -55.8526 -27.3917 -27.3917 -27.3607 -27.3607 -27.2929 -27.2929 -27.2579 -27.2579 -17.8326 -17.8326 -17.7998 -17.7998 -17.7137 -17.7137 -17.6661 -17.6661 -17.5261 -17.5261 -17.5044 -17.5044 -17.3896 -17.3896 -17.3642 -17.3642 3.9505 3.9505 5.1721 5.1721 6.4707 6.4707 6.8099 6.8099 10.4379 10.4379 11.2116 11.2116 11.4477 11.4477 12.6384 12.6384 13.3861 13.3861 13.7541 13.7541 13.8886 13.8886 14.1673 14.1673 14.4547 14.4547 14.7872 14.7872 15.0889 15.0889 15.1828 15.1828 15.6126 15.6126 16.2200 16.2200 16.7317 16.7317 16.9012 16.9012 17.0259 17.0259 17.8070 17.8070 18.3245 18.3245 18.5564 18.5564 18.7648 18.7648 19.5341 19.5341 20.1986 20.1986 20.2692 20.2692 20.6576 20.6576 20.9985 20.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 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 0.1417-0.2608 ( 5568 PWs) bands (ev): -55.8959 -55.8959 -55.8958 -55.8958 -55.8572 -55.8572 -55.8572 -55.8572 -27.3781 -27.3781 -27.3781 -27.3781 -27.2735 -27.2735 -27.2735 -27.2735 -17.8149 -17.8149 -17.8148 -17.8148 -17.6857 -17.6857 -17.6857 -17.6857 -17.5181 -17.5181 -17.5181 -17.5181 -17.3804 -17.3804 -17.3804 -17.3804 4.5503 4.5503 4.5503 4.5503 6.6036 6.6036 6.6036 6.6036 10.8180 10.8180 10.8180 10.8180 11.9231 11.9231 11.9231 11.9231 13.9347 13.9347 13.9347 13.9347 14.1821 14.1821 14.1821 14.1821 14.2850 14.2850 14.2850 14.2850 15.2968 15.2968 15.2968 15.2968 15.6890 15.6890 15.6890 15.6890 16.5985 16.5985 16.5985 16.5985 17.0491 17.0491 17.0491 17.0491 18.5687 18.5687 18.5687 18.5687 19.0489 19.0489 19.0489 19.0489 20.6039 20.6039 20.6039 20.6039 21.3911 21.3911 21.3911 21.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2834 0.0000 ( 5534 PWs) bands (ev): -55.8943 -55.8943 -55.8942 -55.8942 -55.8588 -55.8588 -55.8588 -55.8588 -27.3734 -27.3734 -27.3734 -27.3734 -27.2779 -27.2779 -27.2779 -27.2779 -17.7968 -17.7968 -17.7968 -17.7968 -17.6426 -17.6426 -17.6426 -17.6426 -17.5898 -17.5898 -17.5898 -17.5898 -17.3715 -17.3715 -17.3715 -17.3715 4.5216 4.5216 4.5216 4.5216 6.5651 6.5651 6.5651 6.5651 10.7314 10.7314 10.7314 10.7314 12.4990 12.4990 12.4990 12.4990 13.7013 13.7013 13.7013 13.7013 14.1107 14.1107 14.1107 14.1107 14.2534 14.2534 14.2534 14.2534 15.3789 15.3789 15.3789 15.3789 15.4962 15.4962 15.4962 15.4962 16.9640 16.9640 16.9640 16.9640 17.6621 17.6621 17.6621 17.6621 18.6853 18.6853 18.6853 18.6853 19.5156 19.5156 19.5156 19.5156 19.9923 19.9923 19.9923 19.9923 20.8656 20.8656 20.8656 20.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2834 0.1304 ( 5544 PWs) bands (ev): -55.8942 -55.8942 -55.8942 -55.8942 -55.8589 -55.8589 -55.8589 -55.8589 -27.3726 -27.3726 -27.3726 -27.3726 -27.2787 -27.2787 -27.2787 -27.2787 -17.7906 -17.7906 -17.7906 -17.7906 -17.6408 -17.6408 -17.6408 -17.6408 -17.5945 -17.5945 -17.5945 -17.5945 -17.3755 -17.3755 -17.3755 -17.3755 4.6679 4.6679 4.6679 4.6679 6.3485 6.3485 6.3485 6.3485 10.9381 10.9381 10.9381 10.9381 12.3728 12.3728 12.3728 12.3728 13.2245 13.2245 13.2245 13.2245 14.2426 14.2426 14.2426 14.2426 14.6139 14.6139 14.6139 14.6139 15.3854 15.3854 15.3854 15.3854 15.4571 15.4571 15.4571 15.4571 16.8406 16.8406 16.8406 16.8406 17.5144 17.5144 17.5145 17.5145 18.8769 18.8769 18.8769 18.8769 19.1138 19.1138 19.1138 19.1138 19.6980 19.6980 19.6980 19.6980 21.1859 21.1859 21.1859 21.1859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2834-0.2608 ( 5532 PWs) bands (ev): -55.8941 -55.8941 -55.8941 -55.8941 -55.8589 -55.8589 -55.8589 -55.8589 -27.3718 -27.3718 -27.3718 -27.3718 -27.2794 -27.2794 -27.2794 -27.2794 -17.7842 -17.7842 -17.7842 -17.7842 -17.6382 -17.6382 -17.6382 -17.6382 -17.6002 -17.6002 -17.6002 -17.6002 -17.3794 -17.3794 -17.3794 -17.3794 4.8592 4.8592 4.8592 4.8592 6.0901 6.0901 6.0902 6.0902 11.2627 11.2627 11.2627 11.2627 12.0345 12.0345 12.0345 12.0345 13.0138 13.0138 13.0138 13.0138 14.3876 14.3876 14.3876 14.3876 15.0698 15.0698 15.0698 15.0698 15.1463 15.1463 15.1463 15.1463 15.3771 15.3771 15.3771 15.3771 16.7041 16.7041 16.7041 16.7041 17.3737 17.3737 17.3737 17.3737 18.6435 18.6435 18.6435 18.6435 18.9456 18.9456 18.9456 18.9456 20.4076 20.4076 20.4076 20.4076 20.8854 20.8854 20.8854 20.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.0000 ( 5525 PWs) bands (ev): -55.9033 -55.9033 -55.8807 -55.8807 -55.8704 -55.8704 -55.8480 -55.8480 -27.4064 -27.4064 -27.3411 -27.3411 -27.3218 -27.3218 -27.2493 -27.2493 -17.8659 -17.8659 -17.8291 -17.8291 -17.7407 -17.7407 -17.6815 -17.6815 -17.5043 -17.5043 -17.4643 -17.4643 -17.4142 -17.4142 -17.3623 -17.3623 3.6483 3.6483 5.7727 5.7727 6.6484 6.6484 7.4020 7.4020 10.2855 10.2855 10.3791 10.3791 12.4449 12.4449 12.6139 12.6139 12.7073 12.7073 13.3585 13.3585 13.4825 13.4825 13.7888 13.7888 14.5130 14.5130 14.6417 14.6417 14.8627 14.8627 15.1590 15.1590 16.2511 16.2511 16.4042 16.4042 16.5538 16.5538 16.8507 16.8507 17.1792 17.1792 17.7877 17.7877 18.2574 18.2574 18.5827 18.5827 18.7114 18.7114 19.3742 19.3742 20.0197 20.0197 20.4477 20.4477 20.5998 20.5998 20.8257 20.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 0.0000 0.0000 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 = 0.1250-0.0000 0.1304 ( 5531 PWs) bands (ev): -55.9012 -55.9012 -55.8871 -55.8871 -55.8641 -55.8641 -55.8500 -55.8500 -27.4006 -27.4006 -27.3613 -27.3613 -27.3006 -27.3006 -27.2562 -27.2562 -17.8596 -17.8596 -17.8328 -17.8328 -17.7312 -17.7312 -17.6871 -17.6871 -17.5027 -17.5027 -17.4656 -17.4656 -17.4133 -17.4133 -17.3711 -17.3711 3.8874 3.8874 5.3335 5.3335 6.8341 6.8341 7.3177 7.3177 9.9032 9.9032 11.5610 11.5610 11.5819 11.5819 12.6102 12.6102 12.8332 12.8332 13.4516 13.4516 13.5504 13.5504 14.1216 14.1216 14.4958 14.4958 14.6195 14.6195 14.6840 14.6840 15.1852 15.1852 15.5033 15.5033 15.9800 15.9800 16.5223 16.5223 16.9147 16.9147 17.1499 17.1499 17.7351 17.7351 18.4421 18.4421 18.6198 18.6198 18.8386 18.8386 19.6848 19.6848 19.8983 19.8983 20.6689 20.6689 20.8943 20.8943 21.3497 21.3497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.2608 ( 5530 PWs) bands (ev): -55.8954 -55.8954 -55.8954 -55.8954 -55.8558 -55.8558 -55.8558 -55.8558 -27.3847 -27.3847 -27.3843 -27.3843 -27.2751 -27.2751 -27.2746 -27.2746 -17.8453 -17.8453 -17.8451 -17.8451 -17.7113 -17.7113 -17.7026 -17.7026 -17.5013 -17.5013 -17.4667 -17.4667 -17.4095 -17.4095 -17.3828 -17.3828 4.5313 4.5313 4.5336 4.5336 7.0978 7.0978 7.1093 7.1093 10.4274 10.4274 10.4553 10.4553 12.6706 12.6706 12.7287 12.7287 13.0757 13.0757 13.1070 13.1070 13.6978 13.6978 13.7580 13.7580 14.5390 14.5390 14.5990 14.5990 14.9082 14.9082 15.0398 15.0398 15.2110 15.2110 15.2316 15.2316 16.7729 16.7729 16.8789 16.8789 17.2495 17.2495 17.3560 17.3560 18.2812 18.2812 18.3757 18.3757 19.3302 19.3302 19.3512 19.3512 20.7081 20.7081 21.0549 21.0549 21.2720 21.2720 21.3840 21.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1417-0.0000 ( 5536 PWs) bands (ev): -55.9000 -55.9000 -55.8840 -55.8840 -55.8671 -55.8671 -55.8513 -55.8513 -27.3967 -27.3967 -27.3505 -27.3505 -27.3111 -27.3111 -27.2598 -27.2598 -17.8346 -17.8346 -17.8124 -17.8124 -17.7078 -17.7078 -17.6830 -17.6830 -17.5507 -17.5507 -17.4985 -17.4985 -17.4110 -17.4110 -17.3707 -17.3707 3.9426 3.9426 5.4995 5.4995 6.6340 6.6340 6.9961 6.9961 10.4233 10.4233 11.0704 11.0704 11.8298 11.8298 12.6500 12.6500 13.1915 13.1915 13.5317 13.5317 13.6703 13.6703 13.8125 13.8125 14.3936 14.3936 14.4909 14.4909 14.8551 14.8551 14.8975 14.8975 15.9379 15.9379 16.3885 16.3885 16.5186 16.5186 16.7289 16.7289 17.3115 17.3115 17.9653 17.9653 18.1288 18.1288 18.8143 18.8143 19.0565 19.0565 19.8313 19.8313 19.9071 19.9071 20.0591 20.0591 20.3055 20.3055 21.1378 21.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.0000 0.0000 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 = 0.1250 0.1417 0.1304 ( 5544 PWs) bands (ev): -55.8983 -55.8983 -55.8876 -55.8876 -55.8635 -55.8635 -55.8529 -55.8529 -27.3918 -27.3918 -27.3614 -27.3614 -27.2995 -27.2995 -27.2654 -27.2654 -17.8289 -17.8289 -17.8120 -17.8120 -17.7048 -17.7048 -17.6840 -17.6840 -17.5466 -17.5466 -17.5071 -17.5071 -17.4083 -17.4083 -17.3782 -17.3782 4.1618 4.1618 5.3084 5.3084 6.6094 6.6094 6.8672 6.8672 10.5988 10.5988 11.3374 11.3374 11.5702 11.5702 12.5744 12.5744 13.1707 13.1707 13.4768 13.4768 13.6767 13.6767 13.9671 13.9671 14.1097 14.1097 14.4888 14.4888 14.8124 14.8124 15.2840 15.2840 15.9390 15.9390 16.1415 16.1415 16.3149 16.3149 16.6345 16.6345 17.0329 17.0329 17.9469 17.9469 18.1863 18.1863 18.9233 18.9233 19.1376 19.1376 19.5447 19.5447 19.9972 19.9972 20.3221 20.3221 20.6596 20.6596 21.1605 21.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5726 0.5726 0.0000 0.0000 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 = 0.1250 0.1417-0.2608 ( 5546 PWs) bands (ev): -55.8937 -55.8937 -55.8937 -55.8937 -55.8575 -55.8575 -55.8575 -55.8575 -27.3788 -27.3788 -27.3785 -27.3785 -27.2806 -27.2806 -27.2802 -27.2802 -17.8179 -17.8179 -17.8171 -17.8171 -17.6983 -17.6983 -17.6879 -17.6879 -17.5407 -17.5407 -17.5178 -17.5178 -17.4025 -17.4025 -17.3888 -17.3888 4.7266 4.7266 4.7294 4.7294 6.6934 6.6934 6.6957 6.6957 10.9755 10.9755 10.9767 10.9767 12.0457 12.0457 12.0746 12.0746 13.2303 13.2303 13.2633 13.2633 13.9623 13.9623 13.9638 13.9638 14.3464 14.3464 14.3690 14.3690 14.9985 14.9985 15.0031 15.0031 15.8935 15.8935 15.8973 15.8973 16.2659 16.2659 16.3170 16.3170 17.4839 17.4839 17.4960 17.4960 18.4304 18.4304 18.4606 18.4606 19.1314 19.1314 19.1798 19.1798 20.8176 20.8176 20.8309 20.8309 21.1383 21.1383 21.3352 21.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2834 0.0000 ( 5524 PWs) bands (ev): -55.8920 -55.8920 -55.8920 -55.8920 -55.8592 -55.8592 -55.8592 -55.8592 -27.3737 -27.3737 -27.3732 -27.3732 -27.2853 -27.2853 -27.2853 -27.2853 -17.7990 -17.7990 -17.7933 -17.7933 -17.6613 -17.6613 -17.6573 -17.6573 -17.5942 -17.5942 -17.5871 -17.5871 -17.3919 -17.3919 -17.3909 -17.3909 4.7007 4.7007 4.7114 4.7114 6.6437 6.6437 6.7044 6.7044 10.8844 10.8844 10.9715 10.9715 12.3379 12.3379 12.3380 12.3380 13.5188 13.5188 13.5658 13.5658 13.6870 13.6870 13.7063 13.7063 14.2914 14.2914 14.3278 14.3278 14.9699 14.9699 15.0352 15.0352 15.6685 15.6685 15.8201 15.8201 16.5158 16.5158 16.6146 16.6146 17.6722 17.6722 17.7931 17.7931 18.9297 18.9297 18.9601 18.9601 19.3682 19.3682 19.5141 19.5141 19.7639 19.7639 19.8250 19.8250 20.8225 20.8225 20.8284 20.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2834 0.1304 ( 5552 PWs) bands (ev): -55.8919 -55.8919 -55.8919 -55.8919 -55.8593 -55.8593 -55.8593 -55.8593 -27.3729 -27.3729 -27.3726 -27.3726 -27.2860 -27.2860 -27.2860 -27.2860 -17.7940 -17.7940 -17.7900 -17.7900 -17.6568 -17.6568 -17.6530 -17.6530 -17.6000 -17.6000 -17.5939 -17.5939 -17.3946 -17.3946 -17.3940 -17.3940 4.8342 4.8342 4.8410 4.8410 6.4580 6.4580 6.4989 6.4989 11.0999 11.0999 11.1561 11.1561 12.2277 12.2277 12.2402 12.2402 13.0668 13.0668 13.1122 13.1122 13.7255 13.7255 13.7902 13.7902 14.5672 14.5672 14.6224 14.6224 15.0950 15.0950 15.1215 15.1215 15.7678 15.7678 15.8852 15.8852 16.4460 16.4460 16.5966 16.5966 17.3845 17.3845 17.5179 17.5179 18.7823 18.7823 18.7945 18.7945 19.2737 19.2737 19.3968 19.3968 19.8937 19.8937 19.9088 19.9088 21.1317 21.1318 21.1471 21.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2834-0.2608 ( 5556 PWs) bands (ev): -55.8919 -55.8919 -55.8919 -55.8919 -55.8594 -55.8594 -55.8593 -55.8593 -27.3721 -27.3721 -27.3721 -27.3721 -27.2867 -27.2867 -27.2867 -27.2867 -17.7878 -17.7878 -17.7878 -17.7878 -17.6488 -17.6488 -17.6488 -17.6488 -17.6050 -17.6050 -17.6050 -17.6050 -17.3971 -17.3971 -17.3971 -17.3971 5.0056 5.0056 5.0056 5.0056 6.2491 6.2491 6.2491 6.2491 11.4448 11.4448 11.4448 11.4448 11.9687 11.9687 11.9687 11.9687 12.8964 12.8964 12.8964 12.8964 13.6473 13.6473 13.6473 13.6473 14.8037 14.8037 14.8037 14.8037 15.4485 15.4485 15.4485 15.4485 15.7014 15.7014 15.7014 15.7014 16.5542 16.5542 16.5542 16.5542 17.0955 17.0955 17.0955 17.0955 18.5230 18.5230 18.5230 18.5230 19.2412 19.2412 19.2412 19.2412 20.4199 20.4199 20.4199 20.4199 21.2255 21.2255 21.2255 21.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.0000 ( 5513 PWs) bands (ev): -55.8971 -55.8971 -55.8746 -55.8746 -55.8720 -55.8720 -55.8496 -55.8496 -27.4048 -27.4048 -27.3402 -27.3402 -27.3401 -27.3401 -27.2699 -27.2699 -17.8693 -17.8693 -17.8556 -17.8556 -17.7197 -17.7197 -17.7001 -17.7001 -17.5692 -17.5692 -17.5123 -17.5123 -17.4261 -17.4261 -17.3854 -17.3854 4.3213 4.3213 6.0353 6.0353 7.0722 7.0722 7.2399 7.2399 10.6379 10.6379 10.7392 10.7392 11.9452 11.9452 12.3191 12.3191 12.5072 12.5072 12.6530 12.6530 13.6685 13.6685 13.7252 13.7252 14.0540 14.0540 14.5169 14.5169 14.6219 14.6219 15.0490 15.0490 15.4097 15.4097 15.6564 15.6564 16.5861 16.5861 16.8583 16.8583 17.1978 17.1978 17.8055 17.8055 17.9239 17.9239 18.8614 18.8614 19.0587 19.0587 19.5137 19.5137 19.9225 19.9225 20.5463 20.5463 21.2369 21.2369 21.6051 21.6051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0000 0.1304 ( 5516 PWs) bands (ev): -55.8953 -55.8953 -55.8824 -55.8824 -55.8642 -55.8642 -55.8514 -55.8514 -27.3998 -27.3998 -27.3649 -27.3649 -27.3147 -27.3147 -27.2758 -27.2758 -17.8638 -17.8638 -17.8544 -17.8544 -17.7260 -17.7260 -17.7068 -17.7068 -17.5600 -17.5600 -17.5074 -17.5074 -17.4284 -17.4284 -17.3908 -17.3908 4.5223 4.5223 5.7143 5.7143 7.0878 7.0878 7.2058 7.2058 10.5482 10.5482 11.3676 11.3676 11.9648 11.9648 12.0440 12.0440 12.4605 12.4605 12.8392 12.8392 13.2522 13.2522 13.6916 13.6916 14.1358 14.1358 14.5163 14.5163 14.6577 14.6577 15.0307 15.0307 15.2103 15.2103 15.6894 15.6894 16.1682 16.1682 16.9741 16.9741 17.5070 17.5070 17.6378 17.6378 18.5017 18.5017 18.8670 18.8670 19.3698 19.3698 19.5221 19.5221 19.7254 19.7254 20.3242 20.3242 21.5244 21.5244 21.5919 21.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.2608 ( 5516 PWs) bands (ev): -55.8901 -55.8901 -55.8901 -55.8901 -55.8566 -55.8566 -55.8566 -55.8566 -27.3860 -27.3860 -27.3853 -27.3853 -27.2923 -27.2923 -27.2915 -27.2915 -17.8571 -17.8571 -17.8540 -17.8540 -17.7334 -17.7334 -17.7123 -17.7123 -17.5521 -17.5521 -17.5012 -17.5012 -17.4308 -17.4308 -17.3971 -17.3971 5.0607 5.0607 5.0643 5.0643 7.1212 7.1212 7.1513 7.1513 11.0734 11.0734 11.0881 11.0881 12.0379 12.0379 12.0867 12.0867 12.5176 12.5176 12.5557 12.5557 13.4419 13.4419 13.5439 13.5439 14.2685 14.2685 14.4284 14.4284 14.7875 14.7875 14.9674 14.9674 15.0236 15.0236 15.0719 15.0719 16.8435 16.8435 17.0268 17.0268 17.3169 17.3169 17.3422 17.3422 18.7277 18.7277 18.9518 18.9518 19.3531 19.3531 19.4864 19.4864 20.2565 20.2565 20.5384 20.5384 21.4264 21.4264 21.5328 21.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1417-0.0000 ( 5527 PWs) bands (ev): -55.8939 -55.8939 -55.8779 -55.8779 -55.8687 -55.8687 -55.8529 -55.8529 -27.3952 -27.3952 -27.3495 -27.3495 -27.3298 -27.3298 -27.2801 -27.2801 -17.8453 -17.8453 -17.8207 -17.8207 -17.7315 -17.7315 -17.6699 -17.6699 -17.6071 -17.6071 -17.5205 -17.5205 -17.4446 -17.4446 -17.4042 -17.4042 4.5788 4.5788 5.8331 5.8331 6.9772 6.9772 7.0720 7.0720 10.8698 10.8698 11.1625 11.1625 11.6331 11.6331 11.9820 11.9820 12.6164 12.6164 13.2874 13.2874 13.5156 13.5156 13.6933 13.6933 14.2193 14.2193 14.3105 14.3105 14.5094 14.5094 14.6891 14.6891 15.5318 15.5318 15.6065 15.6065 16.3337 16.3337 16.8462 16.8462 17.4500 17.4500 17.6205 17.6205 17.9584 17.9584 19.2397 19.2397 19.4248 19.4248 19.7146 19.7146 20.2504 20.2504 20.3459 20.3459 20.9892 20.9892 21.0287 21.0287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.1417 0.1304 ( 5537 PWs) bands (ev): -55.8924 -55.8924 -55.8822 -55.8822 -55.8645 -55.8645 -55.8544 -55.8544 -27.3909 -27.3909 -27.3624 -27.3624 -27.3163 -27.3163 -27.2850 -27.2850 -17.8401 -17.8401 -17.8232 -17.8232 -17.7268 -17.7268 -17.6849 -17.6849 -17.5915 -17.5915 -17.5277 -17.5277 -17.4413 -17.4413 -17.4087 -17.4087 4.7586 4.7586 5.6778 5.6778 6.9175 6.9175 6.9879 6.9879 10.9452 10.9452 11.3619 11.3619 11.5867 11.5867 12.2270 12.2270 12.3046 12.3046 13.1965 13.1965 13.2530 13.2530 13.7788 13.7788 14.0785 14.0785 14.3707 14.3707 14.5706 14.5706 14.9523 14.9523 15.5763 15.5763 15.8552 15.8552 16.0312 16.0312 16.6905 16.6905 17.2964 17.2964 17.9187 17.9187 18.1579 18.1579 19.1252 19.1252 19.4876 19.4876 19.7567 19.7567 19.9268 19.9268 20.5688 20.5688 20.8773 20.8773 21.1507 21.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.0000 0.0000 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 = 0.2500 0.1417-0.2608 ( 5552 PWs) bands (ev): -55.8881 -55.8881 -55.8881 -55.8881 -55.8586 -55.8586 -55.8586 -55.8586 -27.3794 -27.3794 -27.3788 -27.3788 -27.2986 -27.2986 -27.2979 -27.2979 -17.8321 -17.8321 -17.8281 -17.8281 -17.7216 -17.7216 -17.6974 -17.6974 -17.5783 -17.5783 -17.5353 -17.5353 -17.4376 -17.4376 -17.4141 -17.4141 5.2172 5.2172 5.2190 5.2190 6.8913 6.8913 6.9059 6.9059 11.2040 11.2040 11.2338 11.2338 11.8156 11.8156 11.8564 11.8564 12.7479 12.7479 12.7648 12.7648 13.3970 13.3970 13.4717 13.4717 14.2048 14.2048 14.2343 14.2343 14.8658 14.8658 14.9707 14.9707 15.5526 15.5526 15.6668 15.6668 16.3950 16.3950 16.4736 16.4736 17.5915 17.5915 17.6175 17.6175 18.5900 18.5900 18.6753 18.6753 19.3250 19.3250 19.3326 19.3326 20.6642 20.6642 20.7666 20.7666 20.9939 20.9939 21.1462 21.1462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2834 0.0000 ( 5532 PWs) bands (ev): -55.8859 -55.8859 -55.8859 -55.8859 -55.8608 -55.8608 -55.8608 -55.8608 -27.3726 -27.3726 -27.3719 -27.3719 -27.3048 -27.3048 -27.3048 -27.3048 -17.8048 -17.8048 -17.7946 -17.7946 -17.7011 -17.7011 -17.6973 -17.6973 -17.5932 -17.5932 -17.5847 -17.5847 -17.4384 -17.4384 -17.4360 -17.4360 5.2048 5.2048 5.2339 5.2339 6.8605 6.8605 6.9730 6.9730 11.1426 11.1426 11.2671 11.2671 11.9899 11.9899 12.0661 12.0661 12.7000 12.7000 12.7065 12.7065 13.3629 13.3629 13.4061 13.4061 14.3593 14.3593 14.4364 14.4364 14.7254 14.7254 14.7507 14.7507 15.4539 15.4539 15.4817 15.4817 16.2536 16.2536 16.2539 16.2539 17.7722 17.7722 17.9247 17.9247 18.8291 18.8291 18.8460 18.8460 19.7997 19.7997 19.9062 19.9062 20.1171 20.1171 20.1546 20.1546 20.8128 20.8128 20.8903 20.8903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2834 0.1304 ( 5538 PWs) bands (ev): -55.8859 -55.8859 -55.8859 -55.8859 -55.8609 -55.8609 -55.8609 -55.8609 -27.3719 -27.3719 -27.3714 -27.3714 -27.3054 -27.3054 -27.3053 -27.3053 -17.8048 -17.8048 -17.7980 -17.7980 -17.6920 -17.6920 -17.6878 -17.6878 -17.6009 -17.6009 -17.5936 -17.5936 -17.4374 -17.4374 -17.4358 -17.4358 5.3004 5.3004 5.3204 5.3204 6.7422 6.7422 6.8189 6.8189 11.2229 11.2229 11.2966 11.2966 11.8629 11.8629 11.9196 11.9196 12.5601 12.5601 12.5992 12.5992 13.6631 13.6631 13.6644 13.6644 14.3049 14.3049 14.3459 14.3459 14.7534 14.7534 14.8610 14.8610 15.6611 15.6611 15.7014 15.7014 16.2629 16.2629 16.2884 16.2884 17.4421 17.4421 17.5547 17.5547 18.9623 18.9623 19.0065 19.0065 19.4980 19.4980 19.5940 19.5940 20.2462 20.2462 20.3026 20.3026 20.6268 20.6268 20.6400 20.6400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2834-0.2608 ( 5536 PWs) bands (ev): -55.8858 -55.8858 -55.8858 -55.8858 -55.8609 -55.8609 -55.8609 -55.8609 -27.3712 -27.3712 -27.3711 -27.3711 -27.3059 -27.3059 -27.3059 -27.3059 -17.8029 -17.8029 -17.8029 -17.8029 -17.6792 -17.6792 -17.6792 -17.6792 -17.6071 -17.6071 -17.6071 -17.6071 -17.4361 -17.4361 -17.4360 -17.4360 5.4200 5.4200 5.4200 5.4200 6.6271 6.6271 6.6271 6.6271 11.3045 11.3045 11.3045 11.3045 11.7214 11.7214 11.7214 11.7214 12.7270 12.7270 12.7270 12.7270 13.5245 13.5245 13.5245 13.5245 14.3658 14.3658 14.3658 14.3658 15.0306 15.0306 15.0306 15.0306 15.8777 15.8777 15.8777 15.8777 16.2936 16.2936 16.2936 16.2936 17.1576 17.1576 17.1576 17.1576 18.8992 18.8992 18.8992 18.8992 19.3790 19.3790 19.3790 19.3790 20.5349 20.5349 20.5350 20.5350 20.7016 20.7016 20.7016 20.7016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 5516 PWs) bands (ev): -55.8891 -55.8891 -55.8755 -55.8755 -55.8667 -55.8667 -55.8531 -55.8531 -27.3984 -27.3984 -27.3635 -27.3635 -27.3339 -27.3339 -27.2960 -27.2960 -17.8912 -17.8912 -17.8686 -17.8686 -17.7327 -17.7327 -17.6809 -17.6809 -17.6258 -17.6258 -17.5730 -17.5730 -17.4293 -17.4293 -17.4077 -17.4077 5.3373 5.3373 6.3761 6.3761 6.9989 6.9989 7.2500 7.2500 10.6913 10.6913 10.8168 10.8168 11.4356 11.4356 11.7978 11.7978 12.0997 12.0997 12.6447 12.6447 12.9313 12.9313 14.0836 14.0836 14.2860 14.2860 14.4048 14.4048 14.5111 14.5111 15.0690 15.0690 15.2979 15.2979 15.3305 15.3305 16.0642 16.0642 16.5419 16.5419 17.6903 17.6903 17.9016 17.9016 17.9893 17.9893 18.7081 18.7081 19.4543 19.4543 19.9681 19.9681 20.2671 20.2671 20.5802 20.5802 21.2759 21.2759 21.9421 21.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.0000 0.1304 ( 5536 PWs) bands (ev): -55.8878 -55.8878 -55.8791 -55.8791 -55.8631 -55.8631 -55.8544 -55.8544 -27.3950 -27.3950 -27.3722 -27.3722 -27.3249 -27.3249 -27.2999 -27.2999 -17.8846 -17.8846 -17.8678 -17.8678 -17.7436 -17.7436 -17.7107 -17.7107 -17.5999 -17.5999 -17.5597 -17.5597 -17.4319 -17.4319 -17.4107 -17.4107 5.4490 5.4490 6.1546 6.1546 7.0347 7.0347 7.2483 7.2483 10.4347 10.4347 11.2177 11.2177 11.2583 11.2583 11.7788 11.7788 12.0603 12.0603 13.0074 13.0074 13.2254 13.2254 13.6637 13.6637 14.2331 14.2331 14.4147 14.4147 14.6689 14.6689 14.8555 14.8555 15.2539 15.2539 15.4305 15.4305 15.9486 15.9486 16.8446 16.8446 17.3233 17.3233 17.8719 17.8719 18.4900 18.4900 18.9243 18.9243 19.5790 19.5790 20.0057 20.0057 20.1681 20.1681 20.4670 20.4670 21.4978 21.4978 21.5770 21.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.2608 ( 5542 PWs) bands (ev): -55.8842 -55.8842 -55.8842 -55.8842 -55.8580 -55.8580 -55.8580 -55.8580 -27.3857 -27.3857 -27.3851 -27.3851 -27.3110 -27.3110 -27.3103 -27.3103 -17.8740 -17.8740 -17.8699 -17.8699 -17.7532 -17.7532 -17.7324 -17.7324 -17.5832 -17.5832 -17.5466 -17.5466 -17.4347 -17.4347 -17.4142 -17.4142 5.7471 5.7471 5.7669 5.7669 7.1188 7.1188 7.1710 7.1710 10.6073 10.6073 10.6448 10.6448 11.6808 11.6808 11.7403 11.7403 12.4612 12.4612 12.6362 12.6362 13.6701 13.6701 13.6930 13.6930 14.1352 14.1352 14.3576 14.3576 14.6367 14.6367 14.6391 14.6391 15.1526 15.1526 15.2328 15.2328 16.5696 16.5696 16.5812 16.5812 17.6122 17.6122 17.6292 17.6292 18.8294 18.8294 18.9274 18.9274 19.9313 19.9313 19.9815 19.9815 20.2823 20.2823 20.4680 20.4680 21.0200 21.0200 21.1002 21.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1417-0.0000 ( 5523 PWs) bands (ev): -55.8858 -55.8858 -55.8722 -55.8722 -55.8700 -55.8700 -55.8564 -55.8564 -27.3888 -27.3888 -27.3535 -27.3535 -27.3432 -27.3432 -27.3057 -27.3057 -17.8643 -17.8643 -17.8332 -17.8332 -17.7517 -17.7517 -17.6846 -17.6846 -17.6234 -17.6234 -17.5610 -17.5610 -17.4603 -17.4603 -17.4367 -17.4367 5.5248 5.5248 6.2769 6.2769 6.9627 6.9627 7.1769 7.1769 10.8821 10.8821 11.0994 11.0994 11.1706 11.1706 11.4645 11.4645 12.4928 12.4928 13.0063 13.0063 13.1113 13.1113 13.5829 13.5829 13.6890 13.6890 14.3864 14.3864 14.5777 14.5777 14.7409 14.7409 15.2690 15.2690 15.4818 15.4818 15.9543 15.9543 16.3218 16.3218 17.9791 17.9791 18.1679 18.1679 18.2702 18.2702 19.1193 19.1193 19.7149 19.7149 20.1770 20.1770 20.4398 20.4398 20.6456 20.6456 21.3443 21.3443 21.4956 21.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8379 0.8379 0.0028 0.0028 0.0000 0.0000 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 = 0.3750 0.1417 0.1304 ( 5530 PWs) bands (ev): -55.8847 -55.8847 -55.8768 -55.8768 -55.8654 -55.8654 -55.8575 -55.8575 -27.3858 -27.3858 -27.3645 -27.3645 -27.3320 -27.3320 -27.3092 -27.3092 -17.8596 -17.8596 -17.8379 -17.8379 -17.7493 -17.7493 -17.7059 -17.7059 -17.6051 -17.6051 -17.5597 -17.5597 -17.4592 -17.4592 -17.4379 -17.4379 5.6218 5.6218 6.1593 6.1593 6.9470 6.9470 7.1504 7.1504 10.6094 10.6094 10.8982 10.8982 11.2792 11.2792 11.8573 11.8573 12.3295 12.3295 12.9236 12.9236 13.3549 13.3549 13.7021 13.7021 14.0102 14.0102 14.3333 14.3333 14.5074 14.5074 14.7446 14.7446 15.1636 15.1636 15.6678 15.6678 15.8682 15.8682 16.5096 16.5096 17.8949 17.8949 18.0761 18.0761 18.4874 18.4874 18.9165 18.9165 19.8737 19.8737 20.2299 20.2299 20.3628 20.3628 20.5218 20.5218 21.1888 21.1888 21.5440 21.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1417-0.2608 ( 5536 PWs) bands (ev): -55.8815 -55.8815 -55.8815 -55.8815 -55.8607 -55.8607 -55.8607 -55.8607 -27.3774 -27.3774 -27.3768 -27.3768 -27.3190 -27.3190 -27.3183 -27.3183 -17.8510 -17.8510 -17.8462 -17.8462 -17.7453 -17.7453 -17.7240 -17.7240 -17.5925 -17.5925 -17.5578 -17.5578 -17.4581 -17.4581 -17.4393 -17.4393 5.8689 5.8689 5.8844 5.8844 7.0124 7.0124 7.0473 7.0473 10.5878 10.5878 10.6191 10.6191 11.5267 11.5267 11.5699 11.5699 12.9095 12.9095 12.9855 12.9855 13.4496 13.4496 13.5056 13.5056 14.1630 14.1630 14.2188 14.2188 14.4509 14.4509 14.5751 14.5751 15.4940 15.4940 15.5388 15.5388 16.3999 16.3999 16.4050 16.4050 17.9181 17.9181 17.9378 17.9378 18.5773 18.5773 18.6733 18.6733 19.9970 19.9970 20.0268 20.0268 20.4709 20.4709 20.5332 20.5332 21.2948 21.2948 21.3678 21.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2834-0.0000 ( 5540 PWs) bands (ev): -55.8779 -55.8779 -55.8779 -55.8779 -55.8643 -55.8643 -55.8643 -55.8643 -27.3663 -27.3663 -27.3656 -27.3656 -27.3296 -27.3296 -27.3294 -27.3294 -17.8103 -17.8103 -17.7997 -17.7997 -17.7525 -17.7525 -17.7473 -17.7473 -17.5730 -17.5730 -17.5655 -17.5655 -17.4886 -17.4886 -17.4845 -17.4845 5.9125 5.9125 5.9745 5.9745 6.9492 6.9492 7.0865 7.0865 10.9303 10.9303 11.0227 11.0227 11.5073 11.5073 11.6321 11.6321 12.5651 12.5651 12.6013 12.6013 13.2978 13.2978 13.4137 13.4137 13.6884 13.6884 13.7396 13.7396 14.7888 14.7888 14.8564 14.8564 15.2397 15.2397 15.2467 15.2467 15.9934 15.9934 16.0224 16.0224 18.4249 18.4249 18.5657 18.5657 19.0461 19.0461 19.0601 19.0601 20.1587 20.1587 20.2705 20.2705 20.4359 20.4359 20.5364 20.5364 21.1150 21.1150 21.1730 21.1730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2834 0.1304 ( 5520 PWs) bands (ev): -55.8779 -55.8779 -55.8779 -55.8779 -55.8644 -55.8644 -55.8643 -55.8643 -27.3659 -27.3659 -27.3654 -27.3654 -27.3298 -27.3298 -27.3297 -27.3297 -17.8183 -17.8183 -17.8119 -17.8119 -17.7386 -17.7386 -17.7332 -17.7332 -17.5829 -17.5829 -17.5768 -17.5768 -17.4810 -17.4810 -17.4781 -17.4781 5.9587 5.9587 6.0025 6.0025 6.9088 6.9088 7.0049 7.0049 10.7531 10.7531 10.8277 10.8277 11.4258 11.4258 11.4917 11.4917 12.7590 12.7590 12.7992 12.7992 13.5658 13.5658 13.6279 13.6279 13.8590 13.8590 13.8781 13.8781 14.5900 14.5900 14.6680 14.6680 15.4665 15.4665 15.4995 15.4995 16.1230 16.1230 16.1404 16.1404 18.2210 18.2210 18.3138 18.3138 19.0205 19.0205 19.0828 19.0828 19.8704 19.8704 19.9819 19.9819 20.4044 20.4044 20.4996 20.4996 20.7365 20.7365 20.7548 20.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0945 0.0945 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.2834-0.2608 ( 5512 PWs) bands (ev): -55.8779 -55.8779 -55.8778 -55.8778 -55.8644 -55.8644 -55.8644 -55.8644 -27.3654 -27.3654 -27.3653 -27.3653 -27.3300 -27.3300 -27.3300 -27.3300 -17.8226 -17.8226 -17.8226 -17.8226 -17.7239 -17.7239 -17.7239 -17.7239 -17.5898 -17.5898 -17.5898 -17.5898 -17.4737 -17.4737 -17.4737 -17.4737 6.0229 6.0229 6.0229 6.0229 6.8909 6.8909 6.8909 6.8909 10.6421 10.6421 10.6421 10.6421 11.3444 11.3444 11.3444 11.3444 13.0702 13.0702 13.0702 13.0702 13.7368 13.7368 13.7368 13.7368 14.0380 14.0380 14.0380 14.0380 14.3488 14.3488 14.3488 14.3488 15.8991 15.8991 15.8991 15.8991 16.2115 16.2115 16.2115 16.2115 18.0174 18.0174 18.0174 18.0174 18.7528 18.7528 18.7529 18.7529 20.0514 20.0514 20.0514 20.0514 20.3579 20.3579 20.3579 20.3579 20.6967 20.6967 20.6968 20.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.0000 ( 5514 PWs) bands (ev): -55.8813 -55.8813 -55.8813 -55.8813 -55.8590 -55.8590 -55.8590 -55.8590 -27.3845 -27.3845 -27.3845 -27.3845 -27.3191 -27.3191 -27.3191 -27.3191 -17.8895 -17.8895 -17.8895 -17.8895 -17.7128 -17.7128 -17.7128 -17.7128 -17.6137 -17.6137 -17.6137 -17.6137 -17.4237 -17.4237 -17.4237 -17.4237 6.4799 6.4799 6.4799 6.4799 6.7285 6.7285 6.7285 6.7285 11.0932 11.0932 11.0932 11.0932 11.1611 11.1611 11.1611 11.1611 11.8528 11.8528 11.8528 11.8528 13.7135 13.7135 13.7135 13.7135 14.5135 14.5135 14.5135 14.5135 14.7821 14.7821 14.7821 14.7821 15.5779 15.5779 15.5779 15.5779 15.8010 15.8010 15.8010 15.8010 17.8301 17.8301 17.8301 17.8301 18.2439 18.2439 18.2439 18.2439 20.3134 20.3134 20.3134 20.3134 20.8462 20.8462 20.8462 20.8462 21.4503 21.4503 21.4503 21.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0191 0.0191 0.0191 0.0191 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 =-0.5000 0.0000 0.1304 ( 5542 PWs) bands (ev): -55.8814 -55.8814 -55.8814 -55.8814 -55.8590 -55.8590 -55.8590 -55.8590 -27.3845 -27.3845 -27.3845 -27.3845 -27.3192 -27.3192 -27.3192 -27.3192 -17.8863 -17.8863 -17.8837 -17.8837 -17.7399 -17.7399 -17.7317 -17.7317 -17.5960 -17.5960 -17.5891 -17.5891 -17.4266 -17.4266 -17.4252 -17.4252 6.2602 6.2602 6.2728 6.2728 6.9740 6.9740 6.9826 6.9826 10.3121 10.3121 10.3538 10.3538 11.5811 11.5811 11.6075 11.6075 12.5019 12.5019 12.5160 12.5160 13.4840 13.4840 13.6212 13.6212 14.3347 14.3347 14.3353 14.3353 14.8603 14.8603 14.8744 14.8744 15.1766 15.1766 15.2173 15.2173 16.1012 16.1012 16.4043 16.4043 17.4850 17.4850 17.7756 17.7756 18.5666 18.5666 18.5989 18.5989 20.3268 20.3268 20.3775 20.3775 20.6871 20.6871 20.7125 20.7125 21.3884 21.3884 21.6424 21.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000-0.2608 ( 5548 PWs) bands (ev): -55.8814 -55.8814 -55.8814 -55.8814 -55.8590 -55.8590 -55.8590 -55.8590 -27.3845 -27.3845 -27.3845 -27.3845 -27.3192 -27.3192 -27.3192 -27.3192 -17.8797 -17.8797 -17.8797 -17.8797 -17.7550 -17.7550 -17.7550 -17.7550 -17.5757 -17.5757 -17.5757 -17.5757 -17.4284 -17.4284 -17.4284 -17.4284 6.1492 6.1492 6.1492 6.1492 7.1365 7.1365 7.1365 7.1365 9.9914 9.9914 9.9914 9.9914 11.7494 11.7494 11.7494 11.7494 13.0277 13.0277 13.0277 13.0277 13.8861 13.8861 13.8861 13.8861 14.0501 14.0501 14.0501 14.0501 14.1271 14.1271 14.1271 14.1271 15.4728 15.4728 15.4728 15.4728 16.3675 16.3675 16.3675 16.3675 17.8165 17.8165 17.8165 17.8165 18.7430 18.7430 18.7430 18.7430 20.4407 20.4407 20.4407 20.4407 20.5585 20.5585 20.5585 20.5585 21.0669 21.0669 21.0669 21.0669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1417 0.0000 ( 5534 PWs) bands (ev): -55.8781 -55.8781 -55.8781 -55.8781 -55.8623 -55.8623 -55.8623 -55.8623 -27.3748 -27.3748 -27.3748 -27.3748 -27.3285 -27.3285 -27.3285 -27.3285 -17.8592 -17.8592 -17.8592 -17.8592 -17.7327 -17.7327 -17.7327 -17.7327 -17.5931 -17.5931 -17.5931 -17.5931 -17.4577 -17.4577 -17.4577 -17.4577 6.5402 6.5402 6.5402 6.5402 6.7209 6.7209 6.7209 6.7209 10.8467 10.8467 10.8467 10.8467 11.2398 11.2398 11.2398 11.2398 12.6115 12.6115 12.6115 12.6115 13.0544 13.0544 13.0544 13.0544 14.0593 14.0593 14.0593 14.0593 14.9738 14.9738 14.9738 14.9738 15.3301 15.3301 15.3301 15.3301 15.8013 15.8013 15.8013 15.8013 18.3391 18.3391 18.3391 18.3391 18.8014 18.8014 18.8014 18.8014 20.3866 20.3866 20.3866 20.3866 20.7344 20.7344 20.7344 20.7344 21.4222 21.4222 21.4222 21.4222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1417 0.1304 ( 5536 PWs) bands (ev): -55.8781 -55.8781 -55.8781 -55.8781 -55.8623 -55.8623 -55.8623 -55.8623 -27.3748 -27.3748 -27.3748 -27.3748 -27.3286 -27.3286 -27.3286 -27.3286 -17.8586 -17.8586 -17.8576 -17.8576 -17.7435 -17.7435 -17.7401 -17.7401 -17.5865 -17.5865 -17.5835 -17.5835 -17.4576 -17.4576 -17.4570 -17.4570 6.3772 6.3772 6.3889 6.3889 6.8813 6.8813 6.8902 6.8902 10.4192 10.4192 10.4296 10.4296 11.4266 11.4266 11.4391 11.4391 12.8176 12.8176 12.8575 12.8575 13.3332 13.3332 13.3674 13.3674 14.0312 14.0312 14.0346 14.0346 14.7213 14.7213 14.7851 14.7851 15.3301 15.3301 15.3714 15.3714 16.0638 16.0638 16.0916 16.0916 18.1578 18.1578 18.2459 18.2459 18.7867 18.7867 18.8501 18.8501 20.3592 20.3592 20.4234 20.4234 20.6309 20.6309 20.6387 20.6387 21.4909 21.4909 21.6403 21.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9160 0.9160 0.0165 0.0165 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1417-0.2608 ( 5532 PWs) bands (ev): -55.8781 -55.8781 -55.8781 -55.8781 -55.8623 -55.8623 -55.8623 -55.8623 -27.3748 -27.3748 -27.3748 -27.3748 -27.3286 -27.3286 -27.3286 -27.3286 -17.8569 -17.8569 -17.8569 -17.8569 -17.7504 -17.7504 -17.7504 -17.7504 -17.5776 -17.5776 -17.5775 -17.5775 -17.4569 -17.4569 -17.4569 -17.4569 6.2935 6.2935 6.2935 6.2935 6.9841 6.9841 6.9841 6.9841 10.1714 10.1714 10.1714 10.1714 11.4577 11.4577 11.4577 11.4577 13.1612 13.1612 13.1612 13.1612 13.7808 13.7808 13.7808 13.7808 13.9909 13.9909 13.9909 13.9909 14.1731 14.1731 14.1731 14.1731 15.6066 15.6066 15.6066 15.6066 16.3411 16.3411 16.3411 16.3411 18.1312 18.1312 18.1312 18.1312 18.6603 18.6603 18.6603 18.6603 20.4105 20.4105 20.4105 20.4105 20.6433 20.6433 20.6433 20.6433 21.4702 21.4702 21.4702 21.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.9871 0.9871 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2834 0.0000 ( 5572 PWs) bands (ev): -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -27.3518 -27.3518 -27.3518 -27.3518 -27.3513 -27.3513 -27.3513 -27.3513 -17.7951 -17.7951 -17.7951 -17.7951 -17.7870 -17.7870 -17.7870 -17.7870 -17.5348 -17.5348 -17.5348 -17.5348 -17.5289 -17.5289 -17.5289 -17.5289 6.6020 6.6020 6.6020 6.6020 6.7111 6.7111 6.7111 6.7111 10.9895 10.9895 10.9895 10.9895 11.0869 11.0869 11.0869 11.0869 12.8659 12.8659 12.8659 12.8659 12.9463 12.9463 12.9463 12.9463 14.1036 14.1036 14.1036 14.1036 14.1957 14.1957 14.1957 14.1957 15.6195 15.6195 15.6195 15.6195 15.6313 15.6313 15.6313 15.6313 19.1369 19.1369 19.1369 19.1369 19.2216 19.2216 19.2216 19.2216 20.5381 20.5381 20.5381 20.5381 20.5553 20.5553 20.5553 20.5553 21.4545 21.4545 21.4545 21.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2834 0.1304 ( 5524 PWs) bands (ev): -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -27.3520 -27.3520 -27.3516 -27.3516 -27.3514 -27.3514 -27.3510 -27.3510 -17.8215 -17.8215 -17.8164 -17.8164 -17.7642 -17.7642 -17.7573 -17.7573 -17.5644 -17.5644 -17.5591 -17.5591 -17.5054 -17.5054 -17.5019 -17.5019 6.5909 6.5909 6.6241 6.6241 6.6690 6.6690 6.7004 6.7004 10.8091 10.8091 10.8716 10.8716 10.8865 10.8865 10.9361 10.9361 13.1456 13.1456 13.1687 13.1687 13.1737 13.1737 13.2153 13.2153 14.1150 14.1150 14.1244 14.1244 14.1816 14.1816 14.2284 14.2284 15.7824 15.7824 15.7890 15.7890 15.8006 15.8006 15.8339 15.8339 18.8789 18.8789 18.9360 18.9360 18.9524 18.9524 18.9880 18.9880 20.3593 20.3593 20.4115 20.4115 20.5332 20.5332 20.5420 20.5420 21.3305 21.3305 21.3605 21.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2834-0.2608 ( 5496 PWs) bands (ev): -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -55.8702 -27.3519 -27.3519 -27.3519 -27.3519 -27.3510 -27.3510 -27.3510 -27.3510 -17.8301 -17.8301 -17.8301 -17.8301 -17.7471 -17.7471 -17.7471 -17.7471 -17.5752 -17.5752 -17.5752 -17.5752 -17.4923 -17.4923 -17.4923 -17.4923 6.6129 6.6129 6.6129 6.6129 6.6585 6.6585 6.6585 6.6585 10.7051 10.7051 10.7051 10.7051 10.7795 10.7795 10.7795 10.7795 13.4312 13.4312 13.4312 13.4312 13.4994 13.4994 13.4994 13.4994 14.0814 14.0814 14.0814 14.0814 14.1024 14.1024 14.1024 14.1024 16.0602 16.0602 16.0602 16.0602 16.1150 16.1150 16.1150 16.1150 18.5905 18.5905 18.5905 18.5905 18.6147 18.6147 18.6147 18.6147 20.2975 20.2975 20.2975 20.2975 20.4947 20.4947 20.4947 20.4947 21.1157 21.1157 21.1157 21.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1417-0.1304 ( 5542 PWs) bands (ev): -55.9005 -55.9005 -55.8898 -55.8898 -55.8632 -55.8632 -55.8526 -55.8526 -27.3917 -27.3917 -27.3607 -27.3607 -27.2929 -27.2929 -27.2579 -27.2579 -17.8326 -17.8326 -17.7998 -17.7998 -17.7137 -17.7137 -17.6661 -17.6661 -17.5261 -17.5261 -17.5044 -17.5044 -17.3896 -17.3896 -17.3642 -17.3642 3.9505 3.9505 5.1721 5.1721 6.4707 6.4707 6.8099 6.8099 10.4379 10.4379 11.2115 11.2115 11.4477 11.4477 12.6384 12.6384 13.3861 13.3861 13.7541 13.7541 13.8886 13.8886 14.1673 14.1673 14.4547 14.4547 14.7872 14.7872 15.0889 15.0889 15.1828 15.1828 15.6126 15.6126 16.2200 16.2200 16.7318 16.7318 16.9012 16.9012 17.0259 17.0259 17.8070 17.8070 18.3245 18.3245 18.5564 18.5564 18.7648 18.7648 19.5341 19.5341 20.1986 20.1986 20.2692 20.2692 20.6576 20.6576 20.9985 20.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 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 =-0.1250 0.1417-0.1304 ( 5544 PWs) bands (ev): -55.8983 -55.8983 -55.8876 -55.8876 -55.8635 -55.8635 -55.8529 -55.8529 -27.3918 -27.3918 -27.3614 -27.3614 -27.2995 -27.2995 -27.2654 -27.2654 -17.8289 -17.8289 -17.8120 -17.8120 -17.7048 -17.7048 -17.6840 -17.6840 -17.5466 -17.5466 -17.5071 -17.5071 -17.4083 -17.4083 -17.3782 -17.3782 4.1618 4.1618 5.3084 5.3084 6.6094 6.6094 6.8672 6.8672 10.5988 10.5988 11.3374 11.3374 11.5702 11.5702 12.5744 12.5744 13.1707 13.1707 13.4768 13.4768 13.6767 13.6767 13.9671 13.9671 14.1097 14.1097 14.4888 14.4888 14.8124 14.8124 15.2840 15.2840 15.9390 15.9390 16.1415 16.1415 16.3149 16.3149 16.6345 16.6345 17.0329 17.0329 17.9469 17.9469 18.1863 18.1863 18.9233 18.9233 19.1376 19.1376 19.5447 19.5447 19.9972 19.9972 20.3221 20.3221 20.6596 20.6596 21.1605 21.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5726 0.5726 0.0000 0.0000 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 =-0.2500 0.1417-0.1304 ( 5537 PWs) bands (ev): -55.8924 -55.8924 -55.8822 -55.8822 -55.8645 -55.8645 -55.8544 -55.8544 -27.3909 -27.3909 -27.3624 -27.3624 -27.3163 -27.3163 -27.2850 -27.2850 -17.8401 -17.8401 -17.8232 -17.8232 -17.7268 -17.7268 -17.6849 -17.6849 -17.5915 -17.5915 -17.5277 -17.5277 -17.4413 -17.4413 -17.4087 -17.4087 4.7586 4.7586 5.6778 5.6778 6.9175 6.9175 6.9879 6.9879 10.9452 10.9452 11.3619 11.3619 11.5867 11.5867 12.2270 12.2270 12.3046 12.3046 13.1965 13.1965 13.2530 13.2530 13.7788 13.7788 14.0785 14.0785 14.3707 14.3707 14.5706 14.5706 14.9523 14.9523 15.5763 15.5763 15.8552 15.8552 16.0312 16.0312 16.6905 16.6905 17.2964 17.2964 17.9187 17.9187 18.1579 18.1579 19.1252 19.1252 19.4876 19.4876 19.7567 19.7567 19.9268 19.9268 20.5688 20.5688 20.8773 20.8773 21.1507 21.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.0000 0.0000 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 =-0.3750 0.1417-0.1304 ( 5530 PWs) bands (ev): -55.8847 -55.8847 -55.8768 -55.8768 -55.8654 -55.8654 -55.8575 -55.8575 -27.3858 -27.3858 -27.3645 -27.3645 -27.3320 -27.3320 -27.3092 -27.3092 -17.8596 -17.8596 -17.8379 -17.8379 -17.7493 -17.7493 -17.7059 -17.7059 -17.6051 -17.6051 -17.5597 -17.5597 -17.4592 -17.4592 -17.4379 -17.4379 5.6218 5.6218 6.1593 6.1593 6.9470 6.9470 7.1504 7.1504 10.6094 10.6094 10.8982 10.8982 11.2792 11.2792 11.8573 11.8573 12.3295 12.3295 12.9236 12.9236 13.3549 13.3549 13.7021 13.7021 14.0102 14.0102 14.3333 14.3333 14.5074 14.5074 14.7446 14.7446 15.1636 15.1636 15.6678 15.6678 15.8682 15.8682 16.5096 16.5096 17.8949 17.8949 18.0761 18.0761 18.4874 18.4874 18.9165 18.9165 19.8737 19.8737 20.2299 20.2299 20.3628 20.3628 20.5218 20.5218 21.1888 21.1888 21.5440 21.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.1417-0.1304 ( 5536 PWs) bands (ev): -55.8781 -55.8781 -55.8781 -55.8781 -55.8623 -55.8623 -55.8623 -55.8623 -27.3748 -27.3748 -27.3748 -27.3748 -27.3286 -27.3286 -27.3286 -27.3286 -17.8586 -17.8586 -17.8576 -17.8576 -17.7435 -17.7435 -17.7401 -17.7401 -17.5865 -17.5865 -17.5835 -17.5835 -17.4576 -17.4576 -17.4570 -17.4570 6.3772 6.3772 6.3889 6.3889 6.8813 6.8813 6.8902 6.8902 10.4192 10.4192 10.4296 10.4296 11.4266 11.4266 11.4391 11.4391 12.8176 12.8176 12.8575 12.8575 13.3332 13.3332 13.3674 13.3674 14.0312 14.0312 14.0346 14.0346 14.7213 14.7213 14.7851 14.7851 15.3301 15.3301 15.3714 15.3714 16.0638 16.0638 16.0916 16.0916 18.1578 18.1578 18.2459 18.2459 18.7867 18.7867 18.8501 18.8501 20.3592 20.3592 20.4235 20.4235 20.6309 20.6309 20.6387 20.6387 21.4909 21.4909 21.6403 21.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9160 0.9160 0.0165 0.0165 0.0000 0.0000 0.0000 0.0000 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 18.1903 ev ! total energy = -689.49193361 Ry Harris-Foulkes estimate = -689.49193360 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.84701749 Ry hartree contribution = 93.00793833 Ry xc contribution = -179.04918593 Ry ewald contribution = -500.60344811 Ry smearing contrib. (-TS) = -0.00022040 Ry convergence has been achieved in 44 iterations Writing output data file PW.save init_run : 16.45s CPU 32.62s WALL ( 1 calls) electrons : 1228.43s CPU 1259.84s WALL ( 1 calls) Called by init_run: wfcinit : 12.58s CPU 13.86s WALL ( 1 calls) potinit : 0.54s CPU 2.94s WALL ( 1 calls) Called by electrons: c_bands : 1048.34s CPU 1075.28s WALL ( 45 calls) sum_band : 164.60s CPU 166.87s WALL ( 45 calls) v_of_rho : 0.70s CPU 1.96s WALL ( 45 calls) v_h : 0.04s CPU 0.04s WALL ( 45 calls) v_xc : 0.65s CPU 1.32s WALL ( 45 calls) newd : 14.37s CPU 14.70s WALL ( 45 calls) mix_rho : 0.59s CPU 1.77s WALL ( 45 calls) Called by c_bands: init_us_2 : 1.60s CPU 2.23s WALL ( 4550 calls) cegterg : 1012.95s CPU 1039.41s WALL ( 2250 calls) Called by sum_band: sum_band:bec : 18.73s CPU 19.15s WALL ( 2250 calls) addusdens : 4.90s CPU 4.97s WALL ( 45 calls) Called by *egterg: h_psi : 552.02s CPU 560.38s WALL ( 6504 calls) s_psi : 64.73s CPU 65.01s WALL ( 6504 calls) g_psi : 0.84s CPU 0.82s WALL ( 4204 calls) cdiaghg : 210.65s CPU 210.39s WALL ( 6404 calls) cegterg:over : 80.97s CPU 80.74s WALL ( 4204 calls) cegterg:upda : 16.09s CPU 17.05s WALL ( 4204 calls) cegterg:last : 12.72s CPU 13.17s WALL ( 2250 calls) Called by h_psi: h_psi:vloc : 425.92s CPU 430.91s WALL ( 6504 calls) h_psi:vnl : 125.20s CPU 128.13s WALL ( 6504 calls) add_vuspsi : 48.47s CPU 51.46s WALL ( 6504 calls) General routines calbec : 111.06s CPU 110.70s WALL ( 8754 calls) fft : 1.50s CPU 3.50s WALL ( 1389 calls) ffts : 0.16s CPU 0.22s WALL ( 360 calls) fftw : 503.38s CPU 504.73s WALL ( 2220868 calls) interpolate : 0.39s CPU 0.59s WALL ( 360 calls) Parallel routines fft_scatter : 320.66s CPU 325.83s WALL ( 2222617 calls) PWSCF : 20m58.32s CPU 22m37.29s WALL This run was terminated on: 17:50: 0 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=