Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 52 15 1163 1099 184 Max 55 53 16 1165 1116 188 Sum 1963 1893 573 41891 39835 6701 bravais-lattice index = 14 lattice parameter (alat) = 11.7330 a.u. unit-cell volume = 1010.7335 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.733015 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.601922 celldm(5)= -0.585957 celldm(6)= 0.187879 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.187879 0.982192 0.000000 ) a(3) = ( -0.585957 -0.500750 0.637106 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.191286 0.769371 ) b(2) = ( 0.000000 1.018131 0.800227 ) b(3) = ( 0.000000 0.000000 1.569599 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2615998), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5231996), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7847994), wk = 0.0066667 k( 5) = ( 0.0000000 0.2036261 0.1600455), wk = 0.0133333 k( 6) = ( 0.0000000 0.2036261 0.4216453), wk = 0.0133333 k( 7) = ( 0.0000000 0.2036261 0.6832451), wk = 0.0133333 k( 8) = ( 0.0000000 0.2036261 -0.6247539), wk = 0.0133333 k( 9) = ( 0.0000000 0.2036261 -0.3631541), wk = 0.0133333 k( 10) = ( 0.0000000 0.2036261 -0.1015543), wk = 0.0133333 k( 11) = ( 0.0000000 0.4072523 0.3200909), wk = 0.0133333 k( 12) = ( 0.0000000 0.4072523 0.5816907), wk = 0.0133333 k( 13) = ( 0.0000000 0.4072523 0.8432905), wk = 0.0133333 k( 14) = ( 0.0000000 0.4072523 -0.4647084), wk = 0.0133333 k( 15) = ( 0.0000000 0.4072523 -0.2031086), wk = 0.0133333 k( 16) = ( 0.0000000 0.4072523 0.0584912), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0382571 0.1538743), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0382571 0.4154741), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0382571 0.6770739), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0382571 -0.6309251), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0382571 -0.3693253), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0382571 -0.1077255), wk = 0.0133333 k( 23) = ( 0.2000000 0.1653690 0.3139197), wk = 0.0133333 k( 24) = ( 0.2000000 0.1653690 0.5755195), wk = 0.0133333 k( 25) = ( 0.2000000 0.1653690 0.8371193), wk = 0.0133333 k( 26) = ( 0.2000000 0.1653690 -0.4708796), wk = 0.0133333 k( 27) = ( 0.2000000 0.1653690 -0.2092798), wk = 0.0133333 k( 28) = ( 0.2000000 0.1653690 0.0523200), wk = 0.0133333 k( 29) = ( 0.2000000 0.3689952 0.4739652), wk = 0.0133333 k( 30) = ( 0.2000000 0.3689952 0.7355650), wk = 0.0133333 k( 31) = ( 0.2000000 0.3689952 0.9971648), wk = 0.0133333 k( 32) = ( 0.2000000 0.3689952 -0.3108342), wk = 0.0133333 k( 33) = ( 0.2000000 0.3689952 -0.0492344), wk = 0.0133333 k( 34) = ( 0.2000000 0.3689952 0.2123654), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4455094 -0.1662167), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4455094 0.0953831), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4455094 0.3569829), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4455094 -0.9510160), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4455094 -0.6894162), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4455094 -0.4278165), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2418833 -0.0061712), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2418833 0.2554286), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2418833 0.5170284), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2418833 -0.7909706), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2418833 -0.5293708), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2418833 -0.2677710), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0765143 0.3077486), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0765143 0.5693483), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0765143 0.8309481), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0765143 -0.4770508), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0765143 -0.2154510), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0765143 0.0461488), wk = 0.0133333 k( 53) = ( 0.4000000 0.1271119 0.4677940), wk = 0.0133333 k( 54) = ( 0.4000000 0.1271119 0.7293938), wk = 0.0133333 k( 55) = ( 0.4000000 0.1271119 0.9909936), wk = 0.0133333 k( 56) = ( 0.4000000 0.1271119 -0.3170053), wk = 0.0133333 k( 57) = ( 0.4000000 0.1271119 -0.0554056), wk = 0.0133333 k( 58) = ( 0.4000000 0.1271119 0.2061942), wk = 0.0133333 k( 59) = ( 0.4000000 0.3307380 0.6278395), wk = 0.0133333 k( 60) = ( 0.4000000 0.3307380 0.8894393), wk = 0.0133333 k( 61) = ( 0.4000000 0.3307380 1.1510391), wk = 0.0133333 k( 62) = ( 0.4000000 0.3307380 -0.1569599), wk = 0.0133333 k( 63) = ( 0.4000000 0.3307380 0.1046399), wk = 0.0133333 k( 64) = ( 0.4000000 0.3307380 0.3662397), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4837666 -0.0123424), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4837666 0.2492574), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4837666 0.5108572), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4837666 -0.7971418), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4837666 -0.5355420), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4837666 -0.2739422), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2801404 0.1477031), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2801404 0.4093029), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2801404 0.6709027), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2801404 -0.6370963), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2801404 -0.3754965), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2801404 -0.1138967), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 51) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 52) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 57) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 58) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 63) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 64) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 41891 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 39835 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 286, 40) NL pseudopotentials 0.45 Mb ( 143, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1165) G-vector shells 0.01 Mb ( 1099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 286, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 204, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 31.99877, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 1.6 total cpu time spent up to now is 23.8 secs total energy = -106.82133821 Ry Harris-Foulkes estimate = -106.92497523 Ry estimated scf accuracy < 0.20978967 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 33.5 secs total energy = -106.85751470 Ry Harris-Foulkes estimate = -106.87012382 Ry estimated scf accuracy < 0.02452323 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-05, avg # of iterations = 4.5 total cpu time spent up to now is 45.1 secs total energy = -106.86245162 Ry Harris-Foulkes estimate = -106.86427844 Ry estimated scf accuracy < 0.00379077 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.5 total cpu time spent up to now is 56.1 secs total energy = -106.86329692 Ry Harris-Foulkes estimate = -106.86374459 Ry estimated scf accuracy < 0.00098000 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 2.1 total cpu time spent up to now is 65.7 secs total energy = -106.86350982 Ry Harris-Foulkes estimate = -106.86351211 Ry estimated scf accuracy < 0.00000724 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 3.7 total cpu time spent up to now is 77.1 secs total energy = -106.86351516 Ry Harris-Foulkes estimate = -106.86351570 Ry estimated scf accuracy < 0.00000152 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 86.3 secs total energy = -106.86351555 Ry Harris-Foulkes estimate = -106.86351559 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 2.4 total cpu time spent up to now is 95.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4999 PWs) bands (ev): -11.6321 -11.6321 -9.5648 -9.5648 -9.1333 -9.1333 -8.8993 -8.8993 -4.5654 -4.5654 -3.1991 -3.1991 -1.9457 -1.9457 -0.9714 -0.9714 -0.9085 -0.9085 -0.0437 -0.0437 0.0270 0.0270 0.8653 0.8653 1.3181 1.3181 2.0279 2.0279 2.1237 2.1237 2.2372 2.2372 6.2877 6.2877 6.4147 6.4147 6.6728 6.6728 8.3174 8.3174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2616 ( 4990 PWs) bands (ev): -11.5137 -11.5137 -9.7548 -9.7548 -9.1656 -9.1656 -8.9367 -8.9367 -4.3499 -4.3499 -3.1215 -3.1215 -1.8155 -1.8155 -1.2074 -1.2074 -1.1981 -1.1981 0.2435 0.2435 0.4056 0.4056 0.8456 0.8456 1.1363 1.1363 1.8626 1.8626 1.9879 1.9879 2.2745 2.2745 6.2988 6.2988 6.8075 6.8075 7.1618 7.1618 8.0282 8.0282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5232 ( 5005 PWs) bands (ev): -11.1841 -11.1841 -10.1984 -10.1984 -9.2044 -9.2044 -9.0443 -9.0443 -3.8850 -3.8850 -3.1178 -3.1178 -1.6398 -1.6398 -1.4567 -1.4567 -1.2232 -1.2232 -0.0555 -0.0555 0.6897 0.6897 0.7916 0.7916 1.6087 1.6087 1.8090 1.8090 1.9396 1.9396 2.3134 2.3134 6.1827 6.1827 6.5739 6.5739 7.2542 7.2542 7.8103 7.8103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7848 ( 4968 PWs) bands (ev): -10.7139 -10.7139 -10.7139 -10.7139 -9.1627 -9.1627 -9.1626 -9.1626 -3.4090 -3.4090 -3.4090 -3.4090 -1.6634 -1.6634 -1.6633 -1.6633 -0.5833 -0.5833 -0.5833 -0.5833 0.7154 0.7154 0.7154 0.7154 1.8859 1.8859 1.8860 1.8860 2.2416 2.2416 2.2416 2.2416 6.0298 6.0298 6.0299 6.0299 7.3620 7.3621 7.3621 7.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2036 0.1600 ( 4984 PWs) bands (ev): -11.4817 -11.4817 -9.8372 -9.8372 -9.1371 -9.1371 -8.9491 -8.9491 -4.2659 -4.2659 -3.1365 -3.1365 -1.7353 -1.7353 -1.2517 -1.2517 -1.1874 -1.1874 0.2960 0.2960 0.5743 0.5743 0.6815 0.6815 1.0094 1.0094 1.9578 1.9578 2.0478 2.0478 2.1062 2.1062 6.2902 6.2902 6.6070 6.6070 7.2266 7.2266 7.9934 7.9934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2036 0.4216 ( 4991 PWs) bands (ev): -11.1511 -11.1511 -10.3072 -10.3072 -9.1612 -9.1612 -9.0109 -9.0109 -3.7652 -3.7652 -3.1340 -3.1340 -1.6421 -1.6421 -1.4405 -1.4405 -1.1433 -1.1433 -0.2554 -0.2554 0.6550 0.6550 0.8626 0.8626 1.4012 1.4012 1.8754 1.8754 1.9997 1.9997 2.1796 2.1796 6.0946 6.0947 6.7797 6.7797 7.2642 7.2642 7.7750 7.7750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2036 0.6832 ( 4985 PWs) bands (ev): -10.7901 -10.7901 -10.6559 -10.6559 -9.1701 -9.1701 -9.1305 -9.1305 -3.4328 -3.4328 -3.3191 -3.3191 -1.7403 -1.7403 -1.5756 -1.5756 -0.8273 -0.8273 -0.3976 -0.3976 0.6744 0.6744 0.8159 0.8159 1.8145 1.8145 1.8826 1.8826 2.0669 2.0669 2.2578 2.2578 6.0510 6.0510 6.0848 6.0848 7.4519 7.4519 7.5332 7.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2036-0.6248 ( 4980 PWs) bands (ev): -11.1970 -11.1970 -10.1142 -10.1142 -9.2408 -9.2408 -9.0981 -9.0981 -3.9713 -3.9713 -3.0044 -3.0044 -1.7883 -1.7883 -1.3603 -1.3603 -1.2520 -1.2520 0.2442 0.2442 0.6541 0.6541 0.7433 0.7433 1.5603 1.5603 1.6459 1.6459 1.9242 1.9242 2.5317 2.5317 6.1247 6.1247 6.6089 6.6089 7.2973 7.2973 7.5906 7.5906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2036-0.3632 ( 4986 PWs) bands (ev): -11.4821 -11.4821 -9.6925 -9.6925 -9.2441 -9.2441 -9.0011 -9.0011 -4.4300 -4.4300 -2.9650 -2.9650 -1.9117 -1.9117 -1.2510 -1.2510 -0.9232 -0.9232 0.1552 0.1552 0.4102 0.4102 0.8446 0.8446 1.3252 1.3252 1.4673 1.4673 1.8499 1.8499 2.6135 2.6135 6.4695 6.4695 7.0929 7.0929 7.3750 7.3750 7.7120 7.7120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2036-0.1016 ( 4971 PWs) bands (ev): -11.5914 -11.5914 -9.5756 -9.5756 -9.1746 -9.1746 -8.9474 -8.9474 -4.5665 -4.5665 -3.1003 -3.1003 -1.9428 -1.9428 -1.0174 -1.0174 -0.8267 -0.8267 -0.0322 -0.0322 0.1272 0.1272 1.0197 1.0197 1.2227 1.2227 1.6310 1.6310 2.0323 2.0323 2.4353 2.4353 6.4579 6.4579 6.5772 6.5772 7.0541 7.0541 7.9851 7.9852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4073 0.3201 ( 4998 PWs) bands (ev): -11.0555 -11.0555 -10.4424 -10.4424 -9.1211 -9.1211 -9.0500 -9.0500 -3.6063 -3.6063 -3.1617 -3.1617 -1.6713 -1.6713 -1.4303 -1.4303 -0.9879 -0.9879 -0.3828 -0.3828 0.6018 0.6018 0.8159 0.8159 1.4934 1.4934 1.6949 1.6949 2.0364 2.0364 2.2075 2.2075 6.0060 6.0060 6.6212 6.6212 7.4545 7.4545 7.8387 7.8387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4073 0.5817 ( 4978 PWs) bands (ev): -10.9155 -10.9155 -10.5689 -10.5689 -9.1293 -9.1293 -9.1043 -9.1043 -3.4765 -3.4765 -3.2263 -3.2263 -1.6689 -1.6689 -1.5407 -1.5407 -0.9377 -0.9377 -0.3622 -0.3622 0.6531 0.6531 0.7844 0.7844 1.5945 1.5945 1.7646 1.7646 2.1084 2.1084 2.1988 2.1988 5.9758 5.9758 6.3205 6.3205 7.5436 7.5436 7.7736 7.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4073 0.8433 ( 4971 PWs) bands (ev): -11.2595 -11.2595 -10.0305 -10.0305 -9.2386 -9.2386 -9.0916 -9.0916 -4.0644 -4.0644 -2.9473 -2.9473 -1.7563 -1.7563 -1.3659 -1.3659 -1.1973 -1.1973 0.4364 0.4364 0.5225 0.5225 0.7730 0.7730 1.3093 1.3093 1.5985 1.5985 1.9862 1.9862 2.4944 2.4944 5.9348 5.9348 6.7962 6.7962 7.4028 7.4028 7.5046 7.5046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4073-0.4647 ( 4980 PWs) bands (ev): -11.4575 -11.4575 -9.6398 -9.6398 -9.3155 -9.3155 -9.0445 -9.0445 -4.5057 -4.5057 -2.8258 -2.8258 -1.8957 -1.8957 -1.2446 -1.2446 -0.7067 -0.7067 -0.0186 -0.0186 0.6389 0.6389 0.7562 0.7562 0.9584 0.9584 1.5844 1.5844 1.7568 1.7568 2.7750 2.7750 6.4715 6.4715 7.3552 7.3552 7.4996 7.4996 7.6069 7.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4073-0.2031 ( 4976 PWs) bands (ev): -11.5054 -11.5054 -9.6008 -9.6008 -9.2753 -9.2753 -9.0213 -9.0213 -4.5534 -4.5534 -2.9034 -2.9034 -1.9123 -1.9123 -1.1409 -1.1409 -0.6625 -0.6625 -0.0639 -0.0639 0.4822 0.4822 0.8549 0.8549 1.1026 1.1026 1.3085 1.3085 1.9438 1.9438 2.6976 2.6976 6.4823 6.4823 7.2052 7.2052 7.4678 7.4678 7.5505 7.5505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4073 0.0585 ( 4988 PWs) bands (ev): -11.3779 -11.3779 -9.9355 -9.9355 -9.1730 -9.1730 -9.0308 -9.0308 -4.1672 -4.1672 -3.0484 -3.0484 -1.7233 -1.7233 -1.3019 -1.3019 -1.0898 -1.0898 0.3911 0.3911 0.4421 0.4421 0.7022 0.7022 1.1855 1.1855 1.7059 1.7059 1.9902 1.9902 2.3027 2.3027 5.9917 5.9917 7.0406 7.0406 7.1504 7.1504 7.7025 7.7025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0383 0.1539 ( 4968 PWs) bands (ev): -11.5861 -11.5861 -9.5674 -9.5674 -9.1893 -9.1893 -8.9533 -8.9533 -4.5747 -4.5747 -3.0748 -3.0748 -1.9608 -1.9608 -1.0209 -1.0209 -0.7895 -0.7895 -0.0675 -0.0675 0.1283 0.1283 1.0847 1.0847 1.2300 1.2300 1.5216 1.5216 2.0119 2.0119 2.4915 2.4915 6.5455 6.5455 6.6162 6.6162 7.1225 7.1225 7.9455 7.9455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0383 0.4155 ( 4976 PWs) bands (ev): -11.4373 -11.4373 -9.7582 -9.7582 -9.2521 -9.2521 -9.0187 -9.0187 -4.3571 -4.3571 -2.9493 -2.9493 -1.8723 -1.8723 -1.3221 -1.3221 -0.9895 -0.9895 0.2527 0.2527 0.4684 0.4684 0.7811 0.7811 1.3078 1.3078 1.5716 1.5716 1.7939 1.7939 2.6197 2.6197 6.4119 6.4119 7.1290 7.1290 7.3814 7.3814 7.6235 7.6235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0383 0.6771 ( 4981 PWs) bands (ev): -11.1239 -11.1239 -10.2188 -10.2188 -9.2267 -9.2267 -9.1162 -9.1162 -3.8603 -3.8603 -3.0498 -3.0498 -1.7964 -1.7964 -1.4022 -1.4022 -1.1977 -1.1977 0.1635 0.1635 0.6447 0.6447 0.7672 0.7672 1.6499 1.6499 1.6868 1.6868 1.9802 1.9802 2.4792 2.4792 6.0599 6.0599 6.4463 6.4463 7.3034 7.3034 7.6058 7.6058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0383-0.6309 ( 4985 PWs) bands (ev): -10.7633 -10.7633 -10.6980 -10.6980 -9.1725 -9.1725 -9.1057 -9.1057 -3.4058 -3.4058 -3.3398 -3.3398 -1.7097 -1.7097 -1.5775 -1.5775 -0.7495 -0.7495 -0.5539 -0.5539 0.6909 0.6909 0.8324 0.8324 1.7675 1.7675 1.8775 1.8775 2.0779 2.0779 2.2324 2.2324 6.0553 6.0553 6.1403 6.1403 7.4600 7.4600 7.5948 7.5948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0383-0.3693 ( 4986 PWs) bands (ev): -11.2331 -11.2331 -10.2075 -10.2075 -9.1548 -9.1548 -8.9928 -8.9928 -3.8643 -3.8643 -3.1191 -3.1191 -1.6294 -1.6294 -1.4010 -1.4010 -1.2368 -1.2368 -0.0838 -0.0838 0.5968 0.5968 0.8474 0.8474 1.3149 1.3149 1.8765 1.8765 1.9886 1.9886 2.1633 2.1633 6.1297 6.1297 6.9786 6.9786 7.1272 7.1272 7.8163 7.8163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0383-0.1077 ( 4987 PWs) bands (ev): -11.5220 -11.5220 -9.7604 -9.7604 -9.1385 -9.1385 -8.9447 -8.9447 -4.3542 -4.3542 -3.1417 -3.1417 -1.7865 -1.7865 -1.1805 -1.1805 -1.1319 -1.1319 0.2285 0.2285 0.4654 0.4654 0.8382 0.8382 0.9699 0.9699 1.9549 1.9549 2.0421 2.0421 2.1535 2.1535 6.3027 6.3027 6.5536 6.5536 7.1351 7.1351 8.0165 8.0165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1654 0.3139 ( 4993 PWs) bands (ev): -11.4189 -11.4189 -9.8468 -9.8468 -9.1926 -9.1926 -9.0276 -9.0276 -4.2719 -4.2719 -3.0206 -3.0206 -1.7596 -1.7596 -1.2887 -1.2887 -1.0180 -1.0180 0.3679 0.3679 0.4926 0.4926 0.6983 0.6983 1.1590 1.1590 1.5862 1.5862 2.0088 2.0088 2.3898 2.3898 6.0473 6.0473 7.0236 7.0236 7.2181 7.2181 7.6499 7.6499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1654 0.5755 ( 4992 PWs) bands (ev): -11.0767 -11.0767 -10.3153 -10.3153 -9.2086 -9.2086 -9.0898 -9.0898 -3.7657 -3.7657 -3.1022 -3.1022 -1.6989 -1.6989 -1.5134 -1.5134 -1.2073 -1.2073 -0.0092 -0.0092 0.7495 0.7495 0.7845 0.7845 1.6089 1.6089 1.8826 1.8826 2.0084 2.0084 2.3049 2.3049 5.9521 5.9521 6.5640 6.5640 7.3387 7.3387 7.5134 7.5134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1654 0.8371 ( 4996 PWs) bands (ev): -10.8094 -10.8094 -10.6158 -10.6158 -9.1790 -9.1790 -9.1458 -9.1458 -3.4768 -3.4768 -3.3012 -3.3012 -1.7373 -1.7373 -1.6855 -1.6855 -0.7722 -0.7722 -0.4375 -0.4375 0.8119 0.8119 0.8426 0.8426 1.9059 1.9059 1.9574 1.9574 2.0711 2.0711 2.1597 2.1597 6.0476 6.0476 6.2016 6.2016 7.2633 7.2633 7.3491 7.3491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1654-0.4709 ( 4985 PWs) bands (ev): -11.2321 -11.2321 -10.1173 -10.1173 -9.2111 -9.2111 -9.0577 -9.0577 -3.9672 -3.9672 -3.0340 -3.0340 -1.6556 -1.6556 -1.4754 -1.4754 -1.2366 -1.2366 0.2038 0.2038 0.6199 0.6199 0.7765 0.7765 1.3931 1.3931 1.7615 1.7615 1.9972 1.9972 2.3627 2.3627 5.9585 5.9585 6.8334 6.8334 7.3370 7.3370 7.6067 7.6067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1654-0.2093 ( 4988 PWs) bands (ev): -11.5062 -11.5062 -9.7034 -9.7034 -9.1726 -9.1726 -9.0202 -9.0202 -4.4505 -4.4505 -3.0412 -3.0412 -1.8018 -1.8018 -1.1058 -1.1058 -0.8888 -0.8888 0.2244 0.2244 0.4208 0.4208 0.8686 0.8686 0.9869 0.9869 1.5874 1.5874 1.9936 1.9936 2.3766 2.3766 6.1103 6.1103 6.8549 6.8549 7.2511 7.2511 7.6349 7.6349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1654 0.0523 ( 4977 PWs) bands (ev): -11.5734 -11.5734 -9.5832 -9.5832 -9.1497 -9.1497 -9.0199 -9.0199 -4.6086 -4.6086 -3.0677 -3.0677 -1.8178 -1.8178 -0.9173 -0.9173 -0.7426 -0.7426 0.1120 0.1120 0.2091 0.2091 0.7860 0.7860 1.1781 1.1781 1.6948 1.6948 1.8789 1.8789 2.3563 2.3563 6.1254 6.1254 6.6609 6.6609 7.2374 7.2374 7.6263 7.6265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3690 0.4740 ( 4977 PWs) bands (ev): -10.9959 -10.9959 -10.4601 -10.4601 -9.1441 -9.1441 -9.1095 -9.1095 -3.5843 -3.5843 -3.1672 -3.1672 -1.7014 -1.7014 -1.5020 -1.5020 -1.0163 -1.0163 -0.1973 -0.1973 0.6288 0.6288 0.7930 0.7930 1.5606 1.5606 1.8210 1.8210 2.0568 2.0568 2.2296 2.2296 5.9063 5.9063 6.3981 6.3981 7.4853 7.4853 7.7129 7.7129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3690 0.7356 ( 4988 PWs) bands (ev): -10.9134 -10.9134 -10.5182 -10.5182 -9.1832 -9.1832 -9.1157 -9.1157 -3.5658 -3.5658 -3.2232 -3.2232 -1.7210 -1.7210 -1.6173 -1.6173 -0.9296 -0.9296 -0.3147 -0.3147 0.7777 0.7777 0.8174 0.8174 1.7361 1.7361 1.9285 1.9285 2.1070 2.1070 2.1975 2.1975 5.9933 5.9933 6.3283 6.3283 7.3421 7.3421 7.4743 7.4743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3690 0.9972 ( 4981 PWs) bands (ev): -11.2553 -11.2553 -10.0179 -10.0179 -9.2668 -9.2668 -9.0797 -9.0797 -4.0804 -4.0804 -2.9262 -2.9262 -1.7125 -1.7125 -1.4912 -1.4912 -1.2550 -1.2550 0.4724 0.4724 0.5500 0.5500 0.7574 0.7574 1.4407 1.4407 1.6502 1.6502 1.8632 1.8632 2.5541 2.5541 6.0409 6.0409 6.9123 6.9123 7.3531 7.3531 7.4546 7.4546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3690-0.3108 ( 4976 PWs) bands (ev): -11.4633 -11.4633 -9.6488 -9.6488 -9.2716 -9.2716 -9.0772 -9.0772 -4.5285 -4.5285 -2.8514 -2.8514 -1.8333 -1.8333 -1.1263 -1.1263 -0.6699 -0.6699 0.1055 0.1055 0.6309 0.6309 0.7724 0.7724 1.0059 1.0059 1.1461 1.1461 1.9853 1.9853 2.6816 2.6816 6.1615 6.1615 7.1621 7.1621 7.3806 7.3806 7.5522 7.5522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3690-0.0492 ( 4971 PWs) bands (ev): -11.5033 -11.5033 -9.6161 -9.6161 -9.1981 -9.1981 -9.1067 -9.1067 -4.6089 -4.6089 -2.9258 -2.9258 -1.7373 -1.7373 -0.9336 -0.9336 -0.6019 -0.6019 0.2269 0.2269 0.4388 0.4388 0.8240 0.8240 0.9462 0.9462 1.2419 1.2419 1.8729 1.8729 2.5111 2.5111 5.9001 5.9001 7.1137 7.1137 7.1775 7.1775 7.4936 7.4937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3690 0.2124 ( 4981 PWs) bands (ev): -11.3447 -11.3447 -9.9628 -9.9628 -9.1387 -9.1387 -9.1186 -9.1186 -4.1533 -4.1533 -3.0200 -3.0200 -1.6761 -1.6761 -1.2120 -1.2120 -0.9411 -0.9411 0.3957 0.3957 0.4226 0.4226 0.6861 0.6861 1.2235 1.2235 1.7121 1.7121 1.8345 1.8345 2.2305 2.2305 5.7143 5.7143 7.0083 7.0084 7.2893 7.2893 7.3899 7.3899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4455-0.1662 ( 4990 PWs) bands (ev): -11.0623 -11.0623 -10.4070 -10.4070 -9.1669 -9.1669 -9.0317 -9.0317 -3.6695 -3.6695 -3.1630 -3.1630 -1.6562 -1.6562 -1.4814 -1.4814 -1.0242 -1.0242 -0.4061 -0.4061 0.6967 0.6967 0.8609 0.8609 1.4918 1.4918 1.8774 1.8774 2.0211 2.0211 2.1953 2.1953 6.0691 6.0691 6.5844 6.5844 7.3771 7.3771 7.7327 7.7327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4455 0.0954 ( 4983 PWs) bands (ev): -11.3492 -11.3492 -9.9182 -9.9182 -9.2389 -9.2389 -9.0335 -9.0335 -4.1802 -4.1802 -2.9913 -2.9913 -1.7536 -1.7536 -1.4343 -1.4343 -1.1484 -1.1484 0.3351 0.3351 0.5136 0.5136 0.7536 0.7536 1.4280 1.4280 1.6613 1.6613 1.8057 1.8057 2.5274 2.5274 6.2548 6.2548 6.9760 6.9760 7.3237 7.3237 7.6371 7.6371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4455 0.3570 ( 4976 PWs) bands (ev): -11.4693 -11.4693 -9.6063 -9.6063 -9.3002 -9.3002 -9.0729 -9.0729 -4.5584 -4.5584 -2.7845 -2.7845 -1.9453 -1.9453 -1.1164 -1.1164 -0.6329 -0.6329 0.0270 0.0270 0.4710 0.4710 0.6757 0.6757 1.0069 1.0069 1.4210 1.4210 1.8636 1.8636 2.8183 2.8183 6.4982 6.4982 7.1123 7.1123 7.5123 7.5123 7.8500 7.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4455-0.9510 ( 4965 PWs) bands (ev): -11.4367 -11.4367 -9.6573 -9.6573 -9.2645 -9.2645 -9.1397 -9.1397 -4.5442 -4.5442 -2.7765 -2.7765 -1.8210 -1.8210 -1.0416 -1.0416 -0.6296 -0.6296 0.2296 0.2296 0.6057 0.6057 0.7380 0.7380 0.9340 0.9340 1.0567 1.0567 1.9522 1.9522 2.7164 2.7164 6.0240 6.0240 6.9070 6.9070 7.4955 7.4955 7.5892 7.5892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4455-0.6894 ( 4976 PWs) bands (ev): -11.2445 -11.2445 -10.0722 -10.0722 -9.1920 -9.1920 -9.1382 -9.1382 -4.0180 -4.0180 -2.9751 -2.9751 -1.6918 -1.6918 -1.2683 -1.2683 -0.9764 -0.9764 0.2973 0.2973 0.5614 0.5614 0.7421 0.7421 1.3239 1.3239 1.5974 1.5974 1.8958 1.8958 2.2830 2.2830 5.6444 5.6444 6.6854 6.6854 7.2067 7.2067 7.5258 7.5258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4455-0.4278 ( 4986 PWs) bands (ev): -10.8873 -10.8873 -10.6104 -10.6104 -9.1649 -9.1649 -9.0622 -9.0622 -3.3852 -3.3852 -3.2457 -3.2457 -1.6566 -1.6566 -1.4529 -1.4529 -1.0942 -1.0942 -0.3608 -0.3608 0.7652 0.7652 0.8069 0.8069 1.4703 1.4703 1.7535 1.7535 2.0647 2.0647 2.1666 2.1666 5.9384 5.9384 6.2605 6.2605 7.5050 7.5050 7.8230 7.8230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2419-0.0062 ( 4987 PWs) bands (ev): -11.4630 -11.4630 -9.8300 -9.8300 -9.1762 -9.1762 -8.9534 -8.9534 -4.2674 -4.2674 -3.1023 -3.1023 -1.7555 -1.7555 -1.2744 -1.2744 -1.2656 -1.2656 0.3403 0.3403 0.4627 0.4627 0.7161 0.7161 1.2358 1.2358 1.8316 1.8316 1.9522 1.9522 2.2774 2.2774 6.2790 6.2790 6.9476 6.9477 7.2038 7.2038 7.9288 7.9288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2419 0.2554 ( 4984 PWs) bands (ev): -11.5333 -11.5333 -9.5781 -9.5781 -9.2531 -9.2531 -8.9984 -8.9984 -4.5589 -4.5589 -2.9244 -2.9244 -2.0268 -2.0268 -1.0822 -1.0822 -0.7481 -0.7481 0.0419 0.0419 0.0897 0.0897 1.0599 1.0599 1.1952 1.1952 1.5493 1.5493 1.7235 1.7235 2.7166 2.7166 6.7765 6.7765 7.0517 7.0517 7.2948 7.2948 8.0018 8.0018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2419 0.5170 ( 4977 PWs) bands (ev): -11.4233 -11.4233 -9.7024 -9.7024 -9.2757 -9.2757 -9.0957 -9.0957 -4.4433 -4.4433 -2.8070 -2.8070 -1.9453 -1.9453 -1.1508 -1.1508 -0.8372 -0.8372 0.3088 0.3088 0.3861 0.3861 0.8169 0.8169 0.9852 0.9852 1.3922 1.3922 1.9040 1.9040 2.7799 2.7799 6.4432 6.4432 7.1302 7.1302 7.4407 7.4407 7.4810 7.4810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2419-0.7910 ( 4966 PWs) bands (ev): -11.1679 -11.1679 -10.1525 -10.1525 -9.1880 -9.1880 -9.1764 -9.1764 -3.9139 -3.9139 -2.9815 -2.9815 -1.8574 -1.8574 -1.2022 -1.2022 -1.1410 -1.1410 0.3442 0.3442 0.5082 0.5082 0.7177 0.7177 1.4862 1.4862 1.5669 1.5669 2.0091 2.0091 2.4295 2.4295 5.9476 5.9476 6.3730 6.3730 7.4188 7.4188 7.4930 7.4930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2419-0.5294 ( 4986 PWs) bands (ev): -10.7827 -10.7827 -10.7137 -10.7137 -9.1789 -9.1789 -9.0554 -9.0554 -3.3253 -3.3253 -3.3088 -3.3088 -1.7312 -1.7312 -1.3712 -1.3712 -1.1012 -1.1012 -0.4501 -0.4501 0.7686 0.7686 0.8535 0.8535 1.5855 1.5855 1.7139 1.7139 2.0299 2.0299 2.2387 2.2387 6.0683 6.0683 6.1407 6.1407 7.4794 7.4794 7.8048 7.8048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2419-0.2678 ( 4990 PWs) bands (ev): -11.1837 -11.1837 -10.2999 -10.2999 -9.1503 -9.1503 -8.9692 -8.9692 -3.7724 -3.7724 -3.1149 -3.1149 -1.6690 -1.6690 -1.3846 -1.3846 -1.1863 -1.1863 -0.3011 -0.3011 0.6749 0.6749 0.9177 0.9177 1.2737 1.2737 1.7014 1.7014 2.0740 2.0740 2.2018 2.2018 6.2573 6.2573 6.9220 6.9220 7.1037 7.1037 7.6751 7.6752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0765 0.3077 ( 4976 PWs) bands (ev): -11.5055 -11.5055 -9.5666 -9.5666 -9.3047 -9.3047 -9.0256 -9.0256 -4.5889 -4.5889 -2.8596 -2.8596 -1.9356 -1.9356 -1.1068 -1.1068 -0.5542 -0.5542 -0.1852 -0.1852 0.4783 0.4783 0.7464 0.7464 1.0565 1.0565 1.4586 1.4586 1.8430 1.8430 2.7728 2.7728 6.6322 6.6322 7.3519 7.3519 7.4636 7.4636 7.6142 7.6142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0765 0.5693 ( 4981 PWs) bands (ev): -11.3957 -11.3957 -9.7635 -9.7635 -9.2971 -9.2971 -9.0632 -9.0632 -4.3681 -4.3681 -2.8421 -2.8421 -1.8304 -1.8304 -1.3592 -1.3592 -0.9205 -0.9205 0.2143 0.2143 0.6885 0.6885 0.8128 0.8128 1.0254 1.0254 1.4787 1.4787 1.8734 1.8734 2.7022 2.7022 6.2329 6.2329 7.3054 7.3054 7.3675 7.3675 7.4787 7.4787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0765 0.8309 ( 4980 PWs) bands (ev): -11.1395 -11.1395 -10.2409 -10.2409 -9.1895 -9.1895 -9.1049 -9.1049 -3.8234 -3.8234 -3.0528 -3.0528 -1.7418 -1.7418 -1.4017 -1.4017 -1.1693 -1.1693 0.1366 0.1366 0.5943 0.5943 0.7902 0.7902 1.4414 1.4414 1.7988 1.7988 2.0009 2.0009 2.3357 2.3357 5.8585 5.8585 6.5653 6.5653 7.4205 7.4205 7.6042 7.6042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0765-0.4771 ( 4991 PWs) bands (ev): -10.7781 -10.7781 -10.7388 -10.7388 -9.1211 -9.1211 -9.0780 -9.0780 -3.3562 -3.3562 -3.3021 -3.3021 -1.6383 -1.6383 -1.5439 -1.5439 -0.7660 -0.7660 -0.6605 -0.6605 0.7021 0.7021 0.7598 0.7598 1.6098 1.6098 1.6548 1.6548 2.1270 2.1270 2.2023 2.2023 6.1703 6.1703 6.1920 6.1920 7.6919 7.6919 7.7817 7.7817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0765-0.2155 ( 4992 PWs) bands (ev): -11.2075 -11.2075 -10.2345 -10.2345 -9.1317 -9.1317 -9.0409 -9.0409 -3.8219 -3.8219 -3.1154 -3.1154 -1.6782 -1.6782 -1.3580 -1.3580 -1.1175 -1.1175 -0.0536 -0.0536 0.5219 0.5219 0.8050 0.8050 1.3704 1.3704 1.8179 1.8179 1.9638 1.9638 2.1780 2.1780 5.9554 5.9554 6.8897 6.8897 7.2368 7.2368 7.8178 7.8178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0765 0.0461 ( 4991 PWs) bands (ev): -11.4519 -11.4519 -9.7669 -9.7669 -9.2137 -9.2137 -9.0248 -9.0248 -4.3654 -4.3654 -2.9907 -2.9907 -1.8027 -1.8027 -1.2625 -1.2625 -0.9338 -0.9338 0.2786 0.2786 0.5134 0.5134 0.7506 0.7506 1.1568 1.1568 1.4579 1.4579 2.0120 2.0120 2.4801 2.4801 6.1296 6.1296 7.0335 7.0335 7.2944 7.2944 7.5946 7.5946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1271 0.4678 ( 4976 PWs) bands (ev): -11.3561 -11.3561 -9.8435 -9.8435 -9.2810 -9.2810 -9.0731 -9.0731 -4.2780 -4.2780 -2.8670 -2.8670 -1.7956 -1.7956 -1.3893 -1.3893 -1.0259 -1.0259 0.3309 0.3309 0.6814 0.6814 0.7482 0.7482 1.1573 1.1573 1.4584 1.4584 1.9231 1.9231 2.6442 2.6442 6.1163 6.1163 7.1262 7.1262 7.3838 7.3838 7.4592 7.4592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1271 0.7294 ( 4984 PWs) bands (ev): -11.0648 -11.0648 -10.3136 -10.3136 -9.2209 -9.2209 -9.1003 -9.1003 -3.7710 -3.7710 -3.0914 -3.0914 -1.7177 -1.7177 -1.5220 -1.5220 -1.2303 -1.2303 0.0391 0.0391 0.7384 0.7384 0.8112 0.8112 1.7046 1.7046 1.8833 1.8833 1.9318 1.9318 2.3421 2.3421 5.9642 5.9642 6.5437 6.5437 7.2729 7.2729 7.4823 7.4823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1271 0.9910 ( 4976 PWs) bands (ev): -10.8152 -10.8152 -10.6526 -10.6526 -9.1439 -9.1439 -9.1237 -9.1237 -3.4264 -3.4264 -3.2942 -3.2942 -1.6999 -1.6999 -1.6113 -1.6113 -0.8088 -0.8088 -0.4610 -0.4610 0.7010 0.7010 0.8087 0.8087 1.7341 1.7341 1.7908 1.7908 2.1311 2.1311 2.2205 2.2205 6.0590 6.0590 6.1891 6.1891 7.5045 7.5045 7.6033 7.6033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1271-0.3170 ( 4981 PWs) bands (ev): -11.2258 -11.2258 -10.1579 -10.1579 -9.1420 -9.1420 -9.1069 -9.1069 -3.9043 -3.9043 -3.0603 -3.0603 -1.6809 -1.6809 -1.3394 -1.3394 -1.0406 -1.0406 0.1546 0.1546 0.5000 0.5000 0.7561 0.7561 1.3662 1.3662 1.8055 1.8055 1.8922 1.8922 2.2061 2.2061 5.7504 5.7504 6.7600 6.7600 7.3852 7.3852 7.5488 7.5488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1271-0.0554 ( 4984 PWs) bands (ev): -11.4644 -11.4644 -9.7189 -9.7189 -9.1649 -9.1649 -9.1182 -9.1182 -4.4789 -4.4789 -2.9660 -2.9660 -1.6990 -1.6990 -1.0083 -1.0083 -0.7459 -0.7459 0.3219 0.3219 0.5110 0.5110 0.7772 0.7772 0.9319 0.9319 1.4963 1.4963 1.7994 1.7994 2.3891 2.3891 5.7788 5.7788 7.1545 7.1545 7.2295 7.2295 7.3721 7.3721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1271 0.2062 ( 4977 PWs) bands (ev): -11.5017 -11.5017 -9.5853 -9.5853 -9.2477 -9.2477 -9.0872 -9.0872 -4.6266 -4.6266 -2.8711 -2.8711 -1.8067 -1.8067 -0.9786 -0.9786 -0.5333 -0.5333 0.0636 0.0636 0.5153 0.5153 0.8505 0.8505 0.9414 0.9414 1.0658 1.0658 1.9726 1.9726 2.6438 2.6438 6.1058 6.1058 7.0677 7.0678 7.2971 7.2971 7.5419 7.5419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3307 0.6278 ( 4970 PWs) bands (ev): -10.9646 -10.9646 -10.4363 -10.4363 -9.1887 -9.1887 -9.1441 -9.1441 -3.6369 -3.6369 -3.1708 -3.1708 -1.7900 -1.7900 -1.5146 -1.5146 -1.0076 -1.0076 -0.0846 -0.0846 0.6516 0.6516 0.7868 0.7868 1.7600 1.7600 1.8466 1.8466 2.0403 2.0403 2.3548 2.3548 5.9941 5.9941 6.2021 6.2021 7.3746 7.3746 7.5431 7.5431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3307 0.8894 ( 4977 PWs) bands (ev): -10.8847 -10.8847 -10.5310 -10.5310 -9.1803 -9.1803 -9.1487 -9.1487 -3.5559 -3.5559 -3.2458 -3.2458 -1.7604 -1.7604 -1.5809 -1.5809 -0.8914 -0.8914 -0.2519 -0.2519 0.6952 0.6952 0.7867 0.7867 1.8324 1.8324 1.8921 1.8921 2.0724 2.0724 2.3145 2.3145 6.0076 6.0076 6.1489 6.1489 7.3375 7.3375 7.4642 7.4642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3307 1.1510 ( 4970 PWs) bands (ev): -11.2382 -11.2382 -10.0528 -10.0528 -9.2095 -9.2095 -9.1475 -9.1475 -4.0373 -4.0373 -2.9402 -2.9402 -1.8095 -1.8095 -1.2157 -1.2157 -1.0923 -1.0923 0.4183 0.4183 0.4997 0.4997 0.7406 0.7406 1.3099 1.3099 1.5358 1.5358 1.9785 1.9785 2.4488 2.4488 5.8512 5.8512 6.6086 6.6086 7.3193 7.3193 7.5043 7.5043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3307-0.1570 ( 4962 PWs) bands (ev): -11.4453 -11.4453 -9.6696 -9.6696 -9.2157 -9.2157 -9.1693 -9.1693 -4.5815 -4.5815 -2.8549 -2.8549 -1.6303 -1.6303 -0.9221 -0.9221 -0.5493 -0.5493 0.4270 0.4270 0.5623 0.5623 0.7682 0.7682 0.8439 0.8439 1.1639 1.1639 1.7100 1.7100 2.5205 2.5205 5.6041 5.6041 6.8375 6.8375 7.2157 7.2157 7.5021 7.5022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3307 0.1046 ( 4963 PWs) bands (ev): -11.4650 -11.4650 -9.6265 -9.6265 -9.2177 -9.2177 -9.1705 -9.1705 -4.6472 -4.6472 -2.8535 -2.8535 -1.6059 -1.6059 -0.8498 -0.8498 -0.4789 -0.4789 0.4292 0.4292 0.5115 0.5115 0.7581 0.7581 0.8529 0.8529 1.1378 1.1378 1.6353 1.6353 2.5308 2.5308 5.5835 5.5835 6.8111 6.8111 7.1162 7.1162 7.5067 7.5068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3307 0.3662 ( 4969 PWs) bands (ev): -11.2930 -11.2930 -9.9615 -9.9615 -9.2113 -9.2113 -9.1524 -9.1524 -4.1565 -4.1565 -2.9071 -2.9071 -1.7806 -1.7806 -1.1813 -1.1813 -0.9841 -0.9841 0.4271 0.4271 0.5428 0.5428 0.7274 0.7274 1.2034 1.2034 1.4348 1.4348 1.9490 1.9490 2.4647 2.4647 5.7895 5.7895 6.7746 6.7746 7.1886 7.1886 7.5097 7.5097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4838-0.0123 ( 4994 PWs) bands (ev): -11.0078 -11.0078 -10.4035 -10.4035 -9.1999 -9.1999 -9.0959 -9.0959 -3.6856 -3.6856 -3.2004 -3.2004 -1.6852 -1.6852 -1.5427 -1.5427 -0.9698 -0.9698 -0.2795 -0.2795 0.7446 0.7446 0.7550 0.7550 1.7735 1.7735 1.8179 1.8179 2.0776 2.0776 2.3176 2.3176 6.1141 6.1141 6.2332 6.2332 7.2404 7.2404 7.6871 7.6871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4838 0.2493 ( 4978 PWs) bands (ev): -11.2962 -11.2962 -9.9350 -9.9350 -9.2477 -9.2477 -9.1246 -9.1246 -4.1681 -4.1681 -2.8986 -2.8986 -1.8930 -1.8930 -1.1924 -1.1924 -1.1076 -1.1076 0.3352 0.3352 0.6434 0.6434 0.7008 0.7008 1.2646 1.2646 1.4224 1.4224 1.9764 1.9764 2.6523 2.6523 6.2663 6.2663 6.7272 6.7272 7.3641 7.3641 7.4358 7.4358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4838 0.5109 ( 4956 PWs) bands (ev): -11.4437 -11.4437 -9.6220 -9.6220 -9.2408 -9.2408 -9.1907 -9.1907 -4.6171 -4.6171 -2.7357 -2.7357 -1.7808 -1.7808 -0.9373 -0.9373 -0.5106 -0.5106 0.3425 0.3425 0.4977 0.4977 0.6704 0.6704 0.9147 0.9147 0.9672 0.9672 1.8928 1.8928 2.7260 2.7260 5.8897 5.8897 6.7280 6.7280 7.3829 7.3829 7.8263 7.8263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4838-0.7971 ( 4948 PWs) bands (ev): -11.4283 -11.4283 -9.6734 -9.6734 -9.2409 -9.2409 -9.1793 -9.1793 -4.5914 -4.5914 -2.8183 -2.8183 -1.5959 -1.5959 -0.9092 -0.9092 -0.5045 -0.5045 0.5105 0.5105 0.6057 0.6057 0.7166 0.7166 0.8422 0.8422 1.0668 1.0668 1.6620 1.6620 2.5465 2.5465 5.5209 5.5209 6.7054 6.7054 7.0995 7.0995 7.6205 7.6205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4838-0.5355 ( 4970 PWs) bands (ev): -11.2307 -11.2307 -10.0851 -10.0851 -9.2199 -9.2199 -9.1271 -9.1271 -4.0070 -4.0070 -2.9665 -2.9665 -1.6018 -1.6018 -1.3272 -1.3272 -0.9408 -0.9408 0.2536 0.2536 0.6971 0.6971 0.7265 0.7265 1.3216 1.3216 1.5777 1.5777 1.8646 1.8646 2.2178 2.2178 5.5456 5.5456 6.6742 6.6742 7.0435 7.0435 7.5930 7.5930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4838-0.2739 ( 4986 PWs) bands (ev): -10.8682 -10.8682 -10.5882 -10.5882 -9.1817 -9.1817 -9.1034 -9.1034 -3.4459 -3.4459 -3.2502 -3.2502 -1.7699 -1.7699 -1.4112 -1.4112 -1.0625 -1.0625 -0.2478 -0.2478 0.6857 0.6857 0.7871 0.7871 1.7159 1.7159 1.8301 1.8301 2.0161 2.0161 2.2235 2.2235 5.9999 5.9999 6.0929 6.0929 7.5060 7.5060 7.7047 7.7047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2801 0.1477 ( 4979 PWs) bands (ev): -11.3859 -11.3859 -9.8348 -9.8348 -9.2561 -9.2561 -9.0380 -9.0380 -4.2731 -4.2731 -2.9440 -2.9440 -1.8305 -1.8305 -1.3762 -1.3762 -1.0615 -1.0615 0.3260 0.3260 0.4965 0.4965 0.7688 0.7688 1.3159 1.3159 1.6723 1.6723 1.7381 1.7381 2.6156 2.6156 6.3460 6.3460 7.0851 7.0852 7.3601 7.3601 7.5640 7.5640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2801 0.4093 ( 4978 PWs) bands (ev): -11.4749 -11.4749 -9.5835 -9.5835 -9.3016 -9.3016 -9.0854 -9.0854 -4.5965 -4.5965 -2.7621 -2.7621 -1.9326 -1.9326 -1.0671 -1.0671 -0.5479 -0.5479 0.0008 0.0008 0.4669 0.4669 0.5999 0.5999 1.0127 1.0127 1.3342 1.3342 1.9021 1.9021 2.8298 2.8298 6.4448 6.4448 7.0176 7.0176 7.5433 7.5433 7.8853 7.8853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2801 0.6709 ( 4967 PWs) bands (ev): -11.4115 -11.4115 -9.7166 -9.7166 -9.2473 -9.2473 -9.1499 -9.1499 -4.4751 -4.4751 -2.8056 -2.8056 -1.7925 -1.7925 -1.0630 -1.0630 -0.7114 -0.7114 0.3136 0.3136 0.6439 0.6439 0.7615 0.7615 0.9424 0.9424 1.0926 1.0926 1.9408 1.9408 2.6496 2.6496 5.9108 5.9108 6.9405 6.9405 7.3676 7.3676 7.4876 7.4876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2801-0.6371 ( 4980 PWs) bands (ev): -11.1858 -11.1858 -10.1787 -10.1787 -9.1867 -9.1867 -9.1214 -9.1214 -3.8776 -3.8776 -3.0236 -3.0236 -1.6595 -1.6595 -1.3508 -1.3508 -1.0195 -1.0195 0.1704 0.1704 0.6001 0.6001 0.7631 0.7631 1.3871 1.3871 1.7254 1.7254 1.9070 1.9070 2.1878 2.1878 5.6458 5.6458 6.5796 6.5796 7.2887 7.2887 7.5349 7.5349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2801-0.3755 ( 4988 PWs) bands (ev): -10.7985 -10.7985 -10.7118 -10.7118 -9.1606 -9.1606 -9.0525 -9.0525 -3.3198 -3.3198 -3.3028 -3.3028 -1.6899 -1.6899 -1.4354 -1.4354 -1.0306 -1.0306 -0.4897 -0.4897 0.7560 0.7560 0.8342 0.8342 1.5149 1.5149 1.6912 1.6912 2.0677 2.0677 2.2224 2.2224 6.0644 6.0644 6.2033 6.2033 7.5152 7.5152 7.8707 7.8707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2801-0.1139 ( 4992 PWs) bands (ev): -11.1337 -11.1337 -10.3049 -10.3049 -9.1764 -9.1764 -9.0298 -9.0298 -3.7722 -3.7722 -3.1392 -3.1392 -1.6214 -1.6214 -1.4878 -1.4878 -1.1449 -1.1449 -0.2225 -0.2225 0.6835 0.6835 0.8397 0.8397 1.4734 1.4734 1.9116 1.9116 2.0362 2.0362 2.1592 2.1592 6.0646 6.0646 6.6834 6.6834 7.3074 7.3074 7.7551 7.7551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3436 ev ! total energy = -106.86351558 Ry Harris-Foulkes estimate = -106.86351558 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.31559534 Ry hartree contribution = 19.89753776 Ry xc contribution = -32.74124577 Ry ewald contribution = -78.70421223 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiS2.save init_run : 3.11s CPU 3.23s WALL ( 1 calls) electrons : 89.42s CPU 90.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.94s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.10s CPU 75.06s WALL ( 9 calls) sum_band : 14.50s CPU 14.63s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.77s CPU 0.78s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 1444 calls) cegterg : 68.54s CPU 69.23s WALL ( 684 calls) Called by sum_band: sum_band:bec : 4.18s CPU 4.22s WALL ( 684 calls) addusdens : 0.36s CPU 0.36s WALL ( 9 calls) Called by *egterg: h_psi : 52.98s CPU 53.64s WALL ( 2660 calls) s_psi : 3.32s CPU 3.31s WALL ( 2660 calls) g_psi : 0.05s CPU 0.09s WALL ( 1900 calls) cdiaghg : 10.06s CPU 10.14s WALL ( 2508 calls) cegterg:over : 1.51s CPU 1.47s WALL ( 1900 calls) cegterg:upda : 1.24s CPU 1.25s WALL ( 1900 calls) cegterg:last : 0.46s CPU 0.43s WALL ( 684 calls) cdiaghg:chol : 0.64s CPU 0.62s WALL ( 2508 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 2508 calls) cdiaghg:para : 0.60s CPU 0.62s WALL ( 5016 calls) Called by h_psi: h_psi:vloc : 45.88s CPU 46.57s WALL ( 2660 calls) h_psi:vnl : 7.00s CPU 6.97s WALL ( 2660 calls) add_vuspsi : 3.65s CPU 3.81s WALL ( 2660 calls) General routines calbec : 4.36s CPU 4.12s WALL ( 3344 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 51.84s CPU 52.54s WALL ( 370788 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 18.46s CPU 18.92s WALL ( 371133 calls) PWSCF : 1m37.02s CPU 1m41.45s WALL This run was terminated on: 21:12:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=