Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:53 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 56 56 17 1252 1252 206 Max 57 57 18 1256 1256 208 Sum 2035 2035 615 45129 45129 7441 bravais-lattice index = 14 lattice parameter (alat) = 12.1295 a.u. unit-cell volume = 1143.8159 (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 = 176.0000 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)= 12.129483 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.597350 celldm(5)= -0.558716 celldm(6)= 0.156066 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.156066 0.987747 0.000000 ) a(3) = ( -0.558716 -0.516482 0.648909 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.158002 0.735252 ) b(2) = ( 0.000000 1.012405 0.805797 ) b(3) = ( 0.000000 0.000000 1.541049 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 Se 6.00 78.96000 Se( 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 0.2568414), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5136829), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7705243), wk = 0.0066667 k( 5) = ( 0.0000000 0.2024811 0.1611594), wk = 0.0133333 k( 6) = ( 0.0000000 0.2024811 0.4180008), wk = 0.0133333 k( 7) = ( 0.0000000 0.2024811 0.6748423), wk = 0.0133333 k( 8) = ( 0.0000000 0.2024811 -0.6093649), wk = 0.0133333 k( 9) = ( 0.0000000 0.2024811 -0.3525235), wk = 0.0133333 k( 10) = ( 0.0000000 0.2024811 -0.0956820), wk = 0.0133333 k( 11) = ( 0.0000000 0.4049622 0.3223188), wk = 0.0133333 k( 12) = ( 0.0000000 0.4049622 0.5791602), wk = 0.0133333 k( 13) = ( 0.0000000 0.4049622 0.8360017), wk = 0.0133333 k( 14) = ( 0.0000000 0.4049622 -0.4482055), wk = 0.0133333 k( 15) = ( 0.0000000 0.4049622 -0.1913641), wk = 0.0133333 k( 16) = ( 0.0000000 0.4049622 0.0654774), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0316005 0.1470503), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0316005 0.4038918), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0316005 0.6607332), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0316005 -0.6234740), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0316005 -0.3666325), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0316005 -0.1097911), wk = 0.0133333 k( 23) = ( 0.2000000 0.1708806 0.3082097), wk = 0.0133333 k( 24) = ( 0.2000000 0.1708806 0.5650512), wk = 0.0133333 k( 25) = ( 0.2000000 0.1708806 0.8218926), wk = 0.0133333 k( 26) = ( 0.2000000 0.1708806 -0.4623146), wk = 0.0133333 k( 27) = ( 0.2000000 0.1708806 -0.2054731), wk = 0.0133333 k( 28) = ( 0.2000000 0.1708806 0.0513683), wk = 0.0133333 k( 29) = ( 0.2000000 0.3733617 0.4693691), wk = 0.0133333 k( 30) = ( 0.2000000 0.3733617 0.7262105), wk = 0.0133333 k( 31) = ( 0.2000000 0.3733617 0.9830520), wk = 0.0133333 k( 32) = ( 0.2000000 0.3733617 -0.3011552), wk = 0.0133333 k( 33) = ( 0.2000000 0.3733617 -0.0443137), wk = 0.0133333 k( 34) = ( 0.2000000 0.3733617 0.2125277), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4365626 -0.1752685), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4365626 0.0815730), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4365626 0.3384144), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4365626 -0.9457928), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4365626 -0.6889513), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4365626 -0.4321099), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2340815 -0.0141091), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2340815 0.2427324), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2340815 0.4995738), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2340815 -0.7846334), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2340815 -0.5277919), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2340815 -0.2709505), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0632009 0.2941006), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0632009 0.5509421), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0632009 0.8077835), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0632009 -0.4764237), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0632009 -0.2195822), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0632009 0.0372592), wk = 0.0133333 k( 53) = ( 0.4000000 0.1392802 0.4552600), wk = 0.0133333 k( 54) = ( 0.4000000 0.1392802 0.7121015), wk = 0.0133333 k( 55) = ( 0.4000000 0.1392802 0.9689429), wk = 0.0133333 k( 56) = ( 0.4000000 0.1392802 -0.3152643), wk = 0.0133333 k( 57) = ( 0.4000000 0.1392802 -0.0584228), wk = 0.0133333 k( 58) = ( 0.4000000 0.1392802 0.1984186), wk = 0.0133333 k( 59) = ( 0.4000000 0.3417613 0.6164194), wk = 0.0133333 k( 60) = ( 0.4000000 0.3417613 0.8732609), wk = 0.0133333 k( 61) = ( 0.4000000 0.3417613 1.1301023), wk = 0.0133333 k( 62) = ( 0.4000000 0.3417613 -0.1541049), wk = 0.0133333 k( 63) = ( 0.4000000 0.3417613 0.1027366), wk = 0.0133333 k( 64) = ( 0.4000000 0.3417613 0.3595780), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4681631 -0.0282182), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4681631 0.2286233), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4681631 0.4854647), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4681631 -0.7987424), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4681631 -0.5419010), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4681631 -0.2850596), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2656820 0.1329412), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2656820 0.3897827), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2656820 0.6466241), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2656820 -0.6375831), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2656820 -0.3807416), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2656820 -0.1239002), 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: 45129 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 326, 40) NL pseudopotentials 0.31 Mb ( 163, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1253) G-vector shells 0.01 Mb ( 1081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 326, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 31.99860, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 37.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 1.2 total cpu time spent up to now is 21.9 secs total energy = -106.27739625 Ry Harris-Foulkes estimate = -106.34150176 Ry estimated scf accuracy < 0.14807054 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.0 secs total energy = -106.29735723 Ry Harris-Foulkes estimate = -106.30740596 Ry estimated scf accuracy < 0.01804858 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 3.8 total cpu time spent up to now is 41.6 secs total energy = -106.30100539 Ry Harris-Foulkes estimate = -106.30464229 Ry estimated scf accuracy < 0.00718635 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.1 total cpu time spent up to now is 50.6 secs total energy = -106.30277938 Ry Harris-Foulkes estimate = -106.30299157 Ry estimated scf accuracy < 0.00060370 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 2.6 total cpu time spent up to now is 59.7 secs total energy = -106.30287600 Ry Harris-Foulkes estimate = -106.30287656 Ry estimated scf accuracy < 0.00000438 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.2 total cpu time spent up to now is 70.9 secs total energy = -106.30287960 Ry Harris-Foulkes estimate = -106.30287988 Ry estimated scf accuracy < 0.00000097 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 79.1 secs total energy = -106.30287968 Ry Harris-Foulkes estimate = -106.30287972 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 89.0 secs total energy = -106.30287971 Ry Harris-Foulkes estimate = -106.30287972 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 96.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5641 PWs) bands (ev): -11.5391 -11.5391 -9.5973 -9.5973 -9.1380 -9.1380 -8.9847 -8.9847 -4.5862 -4.5862 -3.1088 -3.1088 -1.7841 -1.7841 -0.7828 -0.7828 -0.6495 -0.6495 0.1318 0.1318 0.2932 0.2932 1.3795 1.3795 1.7099 1.7099 2.5036 2.5036 2.7426 2.7426 2.7728 2.7728 6.3310 6.3310 6.5748 6.5748 6.8454 6.8454 8.5801 8.5801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2568 ( 5636 PWs) bands (ev): -11.4312 -11.4312 -9.7735 -9.7735 -9.1647 -9.1647 -9.0169 -9.0169 -4.3828 -4.3828 -3.0472 -3.0472 -1.6294 -1.6294 -1.0488 -1.0488 -0.9067 -0.9067 0.5325 0.5325 0.7043 0.7043 1.1704 1.1704 1.6337 1.6337 2.2888 2.2888 2.5759 2.5759 2.7010 2.7010 6.4900 6.4900 6.9694 6.9694 7.1566 7.1566 8.1169 8.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5137 ( 5643 PWs) bands (ev): -11.1273 -11.1273 -10.1931 -10.1931 -9.2022 -9.2022 -9.1019 -9.1019 -3.9019 -3.9019 -3.0624 -3.0624 -1.4370 -1.4370 -1.2658 -1.2658 -0.9193 -0.9193 0.2010 0.2010 1.0806 1.0806 1.1863 1.1863 2.1089 2.1089 2.1818 2.1818 2.3353 2.3353 2.6730 2.6730 6.3089 6.3089 6.4830 6.4830 7.2655 7.2655 7.7906 7.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7705 ( 5652 PWs) bands (ev): -10.6851 -10.6851 -10.6851 -10.6851 -9.1834 -9.1834 -9.1834 -9.1834 -3.3795 -3.3795 -3.3795 -3.3795 -1.4266 -1.4266 -1.4266 -1.4266 -0.3571 -0.3571 -0.3571 -0.3571 1.1105 1.1105 1.1105 1.1105 2.3400 2.3400 2.3400 2.3400 2.6092 2.6092 2.6092 2.6092 5.9758 5.9758 5.9758 5.9758 7.3745 7.3745 7.3745 7.3745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2025 0.1612 ( 5631 PWs) bands (ev): -11.3955 -11.3955 -9.8468 -9.8468 -9.1525 -9.1525 -9.0284 -9.0284 -4.3003 -4.3003 -3.0525 -3.0525 -1.5533 -1.5533 -1.0772 -1.0772 -0.9258 -0.9258 0.6142 0.6142 0.8550 0.8550 0.9984 0.9984 1.5184 1.5184 2.3452 2.3452 2.5268 2.5268 2.6513 2.6513 6.4949 6.4949 6.7000 6.7000 7.2400 7.2400 8.1577 8.1584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2025 0.4180 ( 5624 PWs) bands (ev): -11.0866 -11.0866 -10.2870 -10.2870 -9.1857 -9.1857 -9.0721 -9.0721 -3.7942 -3.7942 -3.0790 -3.0790 -1.4490 -1.4490 -1.2321 -1.2321 -0.8720 -0.8720 -0.0029 -0.0029 1.0797 1.0797 1.2531 1.2531 1.8946 1.8946 2.2410 2.2410 2.3757 2.3757 2.6202 2.6202 6.1156 6.1156 6.6773 6.6773 7.3018 7.3018 7.7039 7.7039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2025 0.6748 ( 5638 PWs) bands (ev): -10.7510 -10.7510 -10.6260 -10.6260 -9.2053 -9.2053 -9.1527 -9.1527 -3.4088 -3.4088 -3.3018 -3.3018 -1.4947 -1.4947 -1.3499 -1.3499 -0.6055 -0.6055 -0.1521 -0.1521 1.0815 1.0815 1.2423 1.2423 2.1934 2.1934 2.3067 2.3067 2.4684 2.4684 2.6843 2.6843 5.9732 5.9732 6.0135 6.0135 7.3009 7.3009 7.5036 7.5036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2025-0.6094 ( 5642 PWs) bands (ev): -11.1433 -11.1433 -10.1174 -10.1174 -9.2319 -9.2319 -9.1467 -9.1467 -3.9856 -3.9856 -2.9666 -2.9666 -1.5418 -1.5418 -1.1595 -1.1595 -0.9579 -0.9579 0.5194 0.5194 1.0269 1.0269 1.1564 1.1564 1.9082 1.9082 2.0598 2.0598 2.3634 2.3634 2.9162 2.9162 6.0580 6.0580 6.5927 6.5927 7.3818 7.3818 7.5148 7.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2025-0.3525 ( 5638 PWs) bands (ev): -11.4097 -11.4097 -9.7190 -9.7190 -9.2231 -9.2231 -9.0733 -9.0733 -4.4656 -4.4656 -2.9155 -2.9155 -1.6877 -1.6877 -0.9596 -0.9596 -0.7132 -0.7132 0.4436 0.4436 0.7265 0.7265 1.1760 1.1760 1.7335 1.7335 1.9174 1.9174 2.4033 2.4033 3.0174 3.0174 6.5524 6.5524 7.1263 7.1263 7.4358 7.4358 7.7756 7.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2025-0.0957 ( 5638 PWs) bands (ev): -11.5040 -11.5040 -9.6077 -9.6077 -9.1703 -9.1703 -9.0294 -9.0294 -4.5927 -4.5927 -3.0203 -3.0203 -1.7521 -1.7521 -0.7529 -0.7529 -0.6226 -0.6226 0.1831 0.1831 0.4014 0.4014 1.4682 1.4682 1.6048 1.6048 2.1195 2.1195 2.6206 2.6206 2.8986 2.8986 6.6162 6.6162 6.8004 6.8004 7.0074 7.0074 8.1608 8.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4050 0.3223 ( 5628 PWs) bands (ev): -10.9898 -10.9898 -10.4104 -10.4104 -9.1602 -9.1602 -9.1126 -9.1126 -3.6360 -3.6360 -3.1238 -3.1238 -1.4794 -1.4794 -1.2076 -1.2076 -0.7010 -0.7010 -0.1092 -0.1092 1.0119 1.0119 1.1955 1.1955 1.9375 1.9375 2.0712 2.0712 2.4312 2.4312 2.6795 2.6795 5.9340 5.9340 6.4878 6.4878 7.4815 7.4815 7.7592 7.7592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4050 0.5792 ( 5632 PWs) bands (ev): -10.8598 -10.8598 -10.5347 -10.5347 -9.1805 -9.1805 -9.1412 -9.1412 -3.4840 -3.4840 -3.2043 -3.2043 -1.4386 -1.4386 -1.3304 -1.3304 -0.6832 -0.6832 -0.0722 -0.0722 1.0524 1.0524 1.1981 1.1981 1.9489 1.9489 2.1716 2.1716 2.5394 2.5394 2.6633 2.6633 5.8817 5.8817 6.1933 6.1933 7.3663 7.3664 7.6672 7.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4050 0.8360 ( 5644 PWs) bands (ev): -11.1961 -11.1961 -10.0346 -10.0346 -9.2505 -9.2505 -9.1346 -9.1346 -4.0888 -4.0888 -2.9008 -2.9008 -1.5013 -1.5013 -1.0989 -1.0989 -0.9913 -0.9913 0.7534 0.7534 0.8961 0.8961 1.1734 1.1734 1.6580 1.6580 1.9891 1.9891 2.4203 2.4203 2.9099 2.9099 5.8357 5.8357 6.7266 6.7266 7.4071 7.4071 7.6148 7.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4050-0.4482 ( 5648 PWs) bands (ev): -11.3904 -11.3904 -9.6695 -9.6695 -9.2995 -9.2995 -9.0976 -9.0976 -4.5452 -4.5452 -2.7947 -2.7947 -1.6321 -1.6321 -0.9222 -0.9222 -0.5048 -0.5048 0.2914 0.2914 0.9501 0.9501 1.0796 1.0796 1.3909 1.3909 1.8818 1.8818 2.3649 2.3649 3.1836 3.1836 6.3783 6.3783 7.3804 7.3804 7.6182 7.6182 7.7055 7.7055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4050-0.1914 ( 5633 PWs) bands (ev): -11.4307 -11.4307 -9.6318 -9.6318 -9.2662 -9.2662 -9.0818 -9.0818 -4.5893 -4.5893 -2.8532 -2.8532 -1.6649 -1.6649 -0.8317 -0.8317 -0.4616 -0.4616 0.2134 0.2134 0.7646 0.7646 1.1901 1.1901 1.5457 1.5457 1.7107 1.7107 2.4939 2.4939 3.1246 3.1246 6.4955 6.4955 7.3291 7.3291 7.5204 7.5204 7.6171 7.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4050 0.0655 ( 5640 PWs) bands (ev): -11.2994 -11.2994 -9.9398 -9.9398 -9.1897 -9.1897 -9.0974 -9.0974 -4.2001 -4.2001 -2.9732 -2.9732 -1.5223 -1.5223 -1.0565 -1.0565 -0.8586 -0.8586 0.6885 0.6885 0.7967 0.7967 1.0422 1.0422 1.6430 1.6430 2.0575 2.0575 2.4558 2.4558 2.7619 2.7619 6.0190 6.0190 7.0341 7.0341 7.1956 7.1956 7.8176 7.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0316 0.1471 ( 5642 PWs) bands (ev): -11.5008 -11.5008 -9.6007 -9.6007 -9.1805 -9.1805 -9.0343 -9.0343 -4.6028 -4.6028 -3.0006 -3.0006 -1.7617 -1.7617 -0.7367 -0.7367 -0.5979 -0.5979 0.1548 0.1548 0.4015 0.4015 1.5116 1.5116 1.6086 1.6086 2.0273 2.0273 2.6012 2.6012 2.9421 2.9421 6.6921 6.6921 6.8487 6.8487 7.0598 7.0598 8.1075 8.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0316 0.4039 ( 5633 PWs) bands (ev): -11.3688 -11.3688 -9.7810 -9.7810 -9.2304 -9.2304 -9.0873 -9.0873 -4.3917 -4.3917 -2.9041 -2.9041 -1.6482 -1.6482 -1.0312 -1.0312 -0.7707 -0.7707 0.5598 0.5598 0.8106 0.8106 1.0982 1.0982 1.7175 1.7175 1.9753 1.9753 2.3420 2.3420 3.0151 3.0151 6.4516 6.4516 7.1546 7.1546 7.4457 7.4457 7.6555 7.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0316 0.6607 ( 5640 PWs) bands (ev): -11.0734 -11.0734 -10.2161 -10.2161 -9.2252 -9.2252 -9.1586 -9.1586 -3.8670 -3.8670 -3.0136 -3.0136 -1.5413 -1.5413 -1.1967 -1.1967 -0.9224 -0.9224 0.4180 0.4180 1.0450 1.0450 1.1739 1.1739 1.9983 1.9983 2.1147 2.1147 2.4004 2.4004 2.8683 2.8683 5.9845 5.9845 6.4185 6.4185 7.3720 7.3720 7.4908 7.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0316-0.6235 ( 5629 PWs) bands (ev): -10.7262 -10.7262 -10.6618 -10.6618 -9.2045 -9.2045 -9.1370 -9.1370 -3.3972 -3.3972 -3.3090 -3.3090 -1.4756 -1.4756 -1.3521 -1.3521 -0.5312 -0.5312 -0.2970 -0.2970 1.0961 1.0961 1.2668 1.2668 2.1756 2.1756 2.2709 2.2709 2.4793 2.4793 2.6636 2.6636 5.9816 5.9816 6.0690 6.0690 7.3219 7.3219 7.5374 7.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0316-0.3666 ( 5628 PWs) bands (ev): -11.1629 -11.1629 -10.1926 -10.1926 -9.1780 -9.1780 -9.0592 -9.0592 -3.8991 -3.8991 -3.0581 -3.0581 -1.4449 -1.4449 -1.1963 -1.1963 -0.9636 -0.9636 0.1740 0.1740 1.0105 1.0105 1.2214 1.2214 1.8178 1.8178 2.2420 2.2420 2.3773 2.3773 2.6178 2.6178 6.1822 6.1822 6.8740 6.8740 7.1825 7.1825 7.7971 7.7972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0316-0.1098 ( 5635 PWs) bands (ev): -11.4339 -11.4339 -9.7762 -9.7762 -9.1506 -9.1506 -9.0256 -9.0256 -4.3854 -4.3854 -3.0545 -3.0545 -1.6066 -1.6066 -1.0146 -1.0146 -0.8621 -0.8621 0.5206 0.5206 0.7417 0.7417 1.1571 1.1571 1.4816 1.4816 2.3537 2.3537 2.5748 2.5748 2.6763 2.6763 6.5280 6.5280 6.6621 6.6621 7.1374 7.1374 8.1982 8.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1709 0.3082 ( 5632 PWs) bands (ev): -11.3401 -11.3401 -9.8581 -9.8581 -9.2043 -9.2043 -9.0930 -9.0930 -4.3039 -4.3039 -2.9462 -2.9462 -1.5512 -1.5512 -1.0369 -1.0369 -0.7917 -0.7917 0.6795 0.6795 0.8201 0.8201 1.0316 1.0316 1.6160 1.6160 1.9475 1.9475 2.4925 2.4925 2.8404 2.8404 6.0736 6.0736 7.0796 7.0796 7.2373 7.2373 7.7839 7.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1709 0.5651 ( 5641 PWs) bands (ev): -11.0259 -11.0259 -10.3046 -10.3046 -9.2177 -9.2177 -9.1318 -9.1318 -3.7728 -3.7728 -3.0579 -3.0579 -1.4516 -1.4516 -1.2951 -1.2951 -0.9757 -0.9757 0.2520 0.2520 1.1398 1.1398 1.2279 1.2279 1.9949 1.9949 2.2979 2.2979 2.4328 2.4328 2.6737 2.6737 5.8864 5.8864 6.5673 6.5673 7.3277 7.3277 7.3718 7.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1709 0.8219 ( 5631 PWs) bands (ev): -10.7754 -10.7754 -10.5918 -10.5918 -9.1955 -9.1955 -9.1714 -9.1714 -3.4580 -3.4580 -3.2698 -3.2698 -1.4853 -1.4853 -1.4413 -1.4413 -0.5687 -0.5687 -0.2254 -0.2254 1.2450 1.2450 1.2889 1.2889 2.2746 2.2746 2.3807 2.3807 2.4897 2.4897 2.5339 2.5339 6.0075 6.0075 6.1913 6.1913 7.1526 7.1526 7.1979 7.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1709-0.4623 ( 5632 PWs) bands (ev): -11.1695 -11.1695 -10.1152 -10.1152 -9.2197 -9.2197 -9.1101 -9.1101 -3.9903 -3.9903 -2.9804 -2.9804 -1.4390 -1.4390 -1.2386 -1.2386 -0.9932 -0.9932 0.5039 0.5039 0.9971 0.9971 1.1675 1.1675 1.8112 1.8112 2.1348 2.1348 2.4443 2.4443 2.7590 2.7590 5.9073 5.9073 6.8213 6.8213 7.3697 7.3697 7.5729 7.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1709-0.2055 ( 5632 PWs) bands (ev): -11.4191 -11.4191 -9.7233 -9.7233 -9.1856 -9.1856 -9.0930 -9.0930 -4.4782 -4.4782 -2.9503 -2.9503 -1.6003 -1.6003 -0.8509 -0.8509 -0.6725 -0.6725 0.4928 0.4928 0.7220 0.7220 1.1897 1.1897 1.4479 1.4479 1.9865 1.9865 2.4896 2.4896 2.8635 2.8635 6.2192 6.2192 6.9885 6.9885 7.2331 7.2331 7.7811 7.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1709 0.0514 ( 5619 PWs) bands (ev): -11.4797 -11.4797 -9.6113 -9.6113 -9.1597 -9.1597 -9.1032 -9.1032 -4.6280 -4.6280 -2.9596 -2.9596 -1.6300 -1.6300 -0.6196 -0.6196 -0.5700 -0.5700 0.3189 0.3189 0.4906 0.4906 1.2249 1.2249 1.5402 1.5402 2.1253 2.1253 2.3691 2.3691 2.8808 2.8808 6.3237 6.3237 6.8215 6.8215 7.2395 7.2395 7.7882 7.7882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3734 0.4694 ( 5636 PWs) bands (ev): -10.9376 -10.9376 -10.4336 -10.4336 -9.1901 -9.1901 -9.1455 -9.1455 -3.5962 -3.5962 -3.1348 -3.1348 -1.4648 -1.4648 -1.2870 -1.2870 -0.7717 -0.7717 0.0913 0.0913 1.0306 1.0306 1.2043 1.2043 1.9191 1.9191 2.2331 2.2331 2.4681 2.4681 2.6894 2.6894 5.8203 5.8203 6.2728 6.2728 7.3274 7.3274 7.6505 7.6505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3734 0.7262 ( 5638 PWs) bands (ev): -10.8711 -10.8711 -10.4963 -10.4963 -9.1997 -9.1997 -9.1510 -9.1510 -3.5596 -3.5596 -3.1860 -3.1860 -1.4772 -1.4772 -1.3818 -1.3818 -0.7161 -0.7161 -0.0813 -0.0813 1.1875 1.1875 1.2722 1.2722 2.1156 2.1156 2.3641 2.3641 2.4935 2.4935 2.5932 2.5932 5.9359 5.9359 6.3090 6.3090 7.2591 7.2591 7.3150 7.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3734 0.9831 ( 5637 PWs) bands (ev): -11.1982 -11.1982 -10.0260 -10.0260 -9.2635 -9.2635 -9.1231 -9.1231 -4.1018 -4.1018 -2.8901 -2.8901 -1.4669 -1.4669 -1.2234 -1.2234 -1.0278 -1.0278 0.7781 0.7781 0.9222 0.9222 1.1747 1.1747 1.7782 1.7782 2.0020 2.0020 2.3724 2.3724 2.9310 2.9310 5.9188 5.9188 6.9281 6.9281 7.3786 7.3786 7.4746 7.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3734-0.3012 ( 5639 PWs) bands (ev): -11.3867 -11.3867 -9.6746 -9.6746 -9.2798 -9.2798 -9.1272 -9.1272 -4.5611 -4.5611 -2.7898 -2.7898 -1.5748 -1.5748 -0.8117 -0.8117 -0.4771 -0.4771 0.3987 0.3987 0.9307 0.9307 1.1088 1.1088 1.4043 1.4043 1.5449 1.5449 2.4528 2.4528 3.1331 3.1331 6.1195 6.1195 7.2084 7.2084 7.4936 7.4936 7.6332 7.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3734-0.0443 ( 5637 PWs) bands (ev): -11.4128 -11.4128 -9.6403 -9.6403 -9.2365 -9.2365 -9.1559 -9.1559 -4.6310 -4.6310 -2.8158 -2.8158 -1.5094 -1.5094 -0.6132 -0.6132 -0.4238 -0.4238 0.4742 0.4742 0.7448 0.7448 1.1690 1.1690 1.3146 1.3146 1.6341 1.6341 2.2853 2.2853 3.0250 3.0250 5.9334 5.9334 7.2049 7.2049 7.4160 7.4160 7.6016 7.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3734 0.2125 ( 5637 PWs) bands (ev): -11.2596 -11.2596 -9.9619 -9.9619 -9.1995 -9.1995 -9.1575 -9.1575 -4.1847 -4.1847 -2.9288 -2.9288 -1.4715 -1.4715 -0.9142 -0.9142 -0.7424 -0.7424 0.6893 0.6893 0.7878 0.7878 1.0271 1.0271 1.6211 1.6211 2.0472 2.0472 2.2385 2.2385 2.7528 2.7528 5.7107 5.7107 6.7983 6.7983 7.4027 7.4027 7.4708 7.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4366-0.1753 ( 5624 PWs) bands (ev): -11.0042 -11.0042 -10.3820 -10.3820 -9.1926 -9.1926 -9.0869 -9.0869 -3.6906 -3.6906 -3.1137 -3.1137 -1.4540 -1.4540 -1.2683 -1.2683 -0.7588 -0.7588 -0.1578 -0.1578 1.1221 1.1221 1.2690 1.2690 1.9678 1.9678 2.2463 2.2463 2.3943 2.3943 2.6288 2.6288 6.0606 6.0606 6.4902 6.4902 7.3878 7.3878 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 = 0.2000-0.4366 0.0816 ( 5638 PWs) bands (ev): -11.2852 -11.2852 -9.9309 -9.9309 -9.2239 -9.2239 -9.0969 -9.0969 -4.2089 -4.2089 -2.9430 -2.9430 -1.5475 -1.5475 -1.1673 -1.1673 -0.9005 -0.9005 0.6509 0.6509 0.8667 0.8667 1.0990 1.0990 1.8452 1.8452 2.0210 2.0210 2.3277 2.3277 2.9094 2.9094 6.2798 6.2798 6.9918 6.9918 7.3780 7.3780 7.6363 7.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4366 0.3384 ( 5649 PWs) bands (ev): -11.4010 -11.4010 -9.6392 -9.6392 -9.2728 -9.2728 -9.1366 -9.1366 -4.5985 -4.5985 -2.7532 -2.7532 -1.6756 -1.6756 -0.7580 -0.7580 -0.4629 -0.4629 0.3207 0.3207 0.7757 0.7757 1.0136 1.0136 1.4246 1.4246 1.8411 1.8411 2.3412 2.3412 3.2408 3.2408 6.4400 6.4400 7.1163 7.1163 7.7180 7.7180 7.8157 7.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4366-0.9458 ( 5644 PWs) bands (ev): -11.3598 -11.3598 -9.6827 -9.6827 -9.2786 -9.2786 -9.1839 -9.1839 -4.5758 -4.5758 -2.7116 -2.7116 -1.5470 -1.5470 -0.6929 -0.6929 -0.4608 -0.4608 0.5352 0.5352 0.9457 0.9457 1.0251 1.0251 1.2824 1.2824 1.4976 1.4976 2.3435 2.3435 3.1848 3.1848 5.9609 5.9609 6.9471 6.9471 7.4835 7.4835 7.7860 7.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4366-0.6890 ( 5639 PWs) bands (ev): -11.1654 -11.1654 -10.0659 -10.0659 -9.2627 -9.2627 -9.1600 -9.1600 -4.0471 -4.0471 -2.9013 -2.9013 -1.4345 -1.4345 -0.9979 -0.9979 -0.7847 -0.7847 0.6663 0.6663 0.8988 0.8988 1.1220 1.1220 1.6263 1.6263 1.9987 1.9987 2.2611 2.2611 2.7949 2.7949 5.5942 5.5942 6.4387 6.4387 7.1340 7.1340 7.6299 7.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4366-0.4321 ( 5618 PWs) bands (ev): -10.8259 -10.8259 -10.5711 -10.5711 -9.2233 -9.2233 -9.1069 -9.1069 -3.3981 -3.3981 -3.2323 -3.2323 -1.4097 -1.4097 -1.2665 -1.2665 -0.8507 -0.8507 -0.0086 -0.0086 1.1524 1.1524 1.2244 1.2244 1.7728 1.7728 2.2076 2.2076 2.4938 2.4938 2.6475 2.6475 5.8454 5.8454 6.0741 6.0741 7.2868 7.2868 7.5412 7.5412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2341-0.0141 ( 5642 PWs) bands (ev): -11.3847 -11.3847 -9.8439 -9.8439 -9.1738 -9.1738 -9.0308 -9.0308 -4.3015 -4.3015 -3.0329 -3.0329 -1.5686 -1.5686 -1.1083 -1.1083 -0.9689 -0.9689 0.6493 0.6493 0.7891 0.7891 1.0276 1.0276 1.7257 1.7257 2.2331 2.2331 2.5156 2.5156 2.6836 2.6836 6.4864 6.4864 7.0441 7.0441 7.1865 7.1865 7.9939 7.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2341 0.2427 ( 5641 PWs) bands (ev): -11.4603 -11.4603 -9.6140 -9.6140 -9.2136 -9.2136 -9.0821 -9.0821 -4.5980 -4.5980 -2.8833 -2.8833 -1.7888 -1.7888 -0.6965 -0.6965 -0.6284 -0.6284 0.2677 0.2677 0.4128 0.4128 1.3838 1.3838 1.6412 1.6412 2.0602 2.0602 2.2650 2.2650 3.1242 3.1242 6.8905 6.8905 7.1639 7.1639 7.2818 7.2818 8.0094 8.0094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2341 0.4996 ( 5656 PWs) bands (ev): -11.3573 -11.3573 -9.7298 -9.7298 -9.2341 -9.2341 -9.1742 -9.1742 -4.4805 -4.4805 -2.7756 -2.7756 -1.6807 -1.6807 -0.7728 -0.7728 -0.6861 -0.6861 0.5929 0.5929 0.7662 0.7662 1.0867 1.0867 1.3994 1.3994 1.8520 1.8520 2.3313 2.3313 3.2007 3.2007 6.4292 6.4292 7.1001 7.1001 7.2965 7.2965 7.6797 7.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2341-0.7846 ( 5641 PWs) bands (ev): -11.1050 -11.1050 -10.1484 -10.1484 -9.2406 -9.2406 -9.1858 -9.1858 -3.9328 -3.9328 -2.9426 -2.9426 -1.5779 -1.5779 -1.0117 -1.0117 -0.8569 -0.8569 0.6248 0.6248 0.9162 0.9162 1.1064 1.1064 1.7673 1.7673 2.0196 2.0196 2.3945 2.3945 2.8885 2.8885 5.9255 5.9255 6.1662 6.1662 7.2972 7.2972 7.5705 7.5705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2341-0.5278 ( 5617 PWs) bands (ev): -10.7302 -10.7302 -10.6715 -10.6715 -9.2295 -9.2295 -9.0984 -9.0984 -3.3243 -3.3243 -3.3014 -3.3014 -1.4867 -1.4867 -1.1913 -1.1913 -0.8602 -0.8602 -0.1263 -0.1263 1.2092 1.2092 1.2551 1.2551 1.8782 1.8782 2.2224 2.2224 2.4127 2.4127 2.7114 2.7114 5.9732 5.9732 5.9874 5.9874 7.2561 7.2561 7.5738 7.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2341-0.2710 ( 5601 PWs) bands (ev): -11.1142 -11.1142 -10.2760 -10.2760 -9.1831 -9.1831 -9.0354 -9.0354 -3.8108 -3.8108 -3.0617 -3.0617 -1.4705 -1.4705 -1.1930 -1.1930 -0.9146 -0.9146 -0.0607 -0.0607 1.1081 1.1081 1.3064 1.3064 1.7992 1.7992 2.0839 2.0839 2.4299 2.4299 2.6639 2.6639 6.2883 6.2883 6.7711 6.7711 7.1710 7.1710 7.5623 7.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0632 0.2941 ( 5638 PWs) bands (ev): -11.4341 -11.4341 -9.6005 -9.6005 -9.2888 -9.2888 -9.0837 -9.0837 -4.6285 -4.6285 -2.8213 -2.8213 -1.6745 -1.6745 -0.7763 -0.7763 -0.3627 -0.3627 0.0953 0.0953 0.7430 0.7430 1.1114 1.1114 1.4962 1.4962 1.8149 1.8149 2.4281 2.4281 3.1913 3.1913 6.6351 6.6351 7.4640 7.4640 7.5737 7.5737 7.6070 7.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0632 0.5509 ( 5641 PWs) bands (ev): -11.3304 -11.3304 -9.7854 -9.7854 -9.2887 -9.2887 -9.1122 -9.1122 -4.4025 -4.4025 -2.8071 -2.8071 -1.5740 -1.5740 -1.0519 -1.0519 -0.7131 -0.7131 0.5496 0.5496 1.0408 1.0408 1.1728 1.1728 1.3700 1.3700 1.8383 1.8383 2.3934 2.3934 3.1076 3.1076 6.1126 6.1126 7.2717 7.2717 7.4290 7.4290 7.6506 7.6506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0632 0.8078 ( 5644 PWs) bands (ev): -11.0778 -11.0778 -10.2301 -10.2301 -9.2183 -9.2183 -9.1446 -9.1446 -3.8418 -3.8418 -3.0074 -3.0074 -1.4913 -1.4913 -1.1775 -1.1775 -0.9386 -0.9386 0.4331 0.4331 0.9909 0.9909 1.1952 1.1952 1.8027 1.8027 2.2226 2.2226 2.3867 2.3867 2.7738 2.7738 5.7754 5.7754 6.4574 6.4574 7.3523 7.3523 7.6211 7.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0632-0.4764 ( 5620 PWs) bands (ev): -10.7295 -10.7295 -10.6904 -10.6904 -9.1695 -9.1695 -9.1269 -9.1269 -3.3579 -3.3579 -3.2962 -3.2962 -1.4198 -1.4198 -1.3415 -1.3415 -0.4968 -0.4968 -0.3610 -0.3610 1.1019 1.1019 1.1658 1.1658 1.9702 1.9702 2.0634 2.0634 2.5694 2.5694 2.6686 2.6686 6.0495 6.0495 6.0779 6.0779 7.5246 7.5246 7.6706 7.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0632-0.2196 ( 5635 PWs) bands (ev): -11.1342 -11.1342 -10.2164 -10.2164 -9.1620 -9.1620 -9.1084 -9.1084 -3.8573 -3.8573 -3.0561 -3.0561 -1.4920 -1.4920 -1.1187 -1.1187 -0.8589 -0.8589 0.2214 0.2214 0.9233 0.9233 1.1713 1.1713 1.8269 1.8269 2.1875 2.1875 2.3588 2.3588 2.6509 2.6509 5.9371 5.9371 6.7584 6.7584 7.3099 7.3099 7.8165 7.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0632 0.0373 ( 5632 PWs) bands (ev): -11.3735 -11.3735 -9.7846 -9.7846 -9.2200 -9.2200 -9.0888 -9.0888 -4.3972 -4.3972 -2.9199 -2.9199 -1.5856 -1.5856 -0.9992 -0.9992 -0.7133 -0.7133 0.5758 0.5758 0.8380 0.8380 1.0814 1.0814 1.6120 1.6120 1.8290 1.8290 2.5140 2.5140 2.9233 2.9233 6.1504 6.1504 7.1162 7.1162 7.3211 7.3211 7.7273 7.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1393 0.4553 ( 5636 PWs) bands (ev): -11.2915 -11.2915 -9.8602 -9.8602 -9.2784 -9.2784 -9.1200 -9.1200 -4.3092 -4.3092 -2.8278 -2.8278 -1.5421 -1.5421 -1.0931 -1.0931 -0.8179 -0.8179 0.6785 0.6785 1.0090 1.0090 1.1499 1.1499 1.4824 1.4824 1.8362 1.8362 2.4107 2.4107 3.0502 3.0502 5.9982 5.9982 7.0931 7.0931 7.4113 7.4113 7.6313 7.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1393 0.7121 ( 5634 PWs) bands (ev): -11.0171 -11.0171 -10.3050 -10.3050 -9.2265 -9.2265 -9.1381 -9.1381 -3.7739 -3.7739 -3.0506 -3.0506 -1.4591 -1.4591 -1.3023 -1.3023 -1.0032 -1.0032 0.2917 0.2917 1.1460 1.1460 1.2476 1.2476 2.0747 2.0747 2.2545 2.2545 2.4163 2.4163 2.6952 2.6952 5.8890 5.8890 6.5697 6.5697 7.2456 7.2456 7.3412 7.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1393 0.9689 ( 5633 PWs) bands (ev): -10.7713 -10.7713 -10.6188 -10.6188 -9.1833 -9.1833 -9.1540 -9.1540 -3.4148 -3.4148 -3.2760 -3.2760 -1.4577 -1.4577 -1.3907 -1.3907 -0.5773 -0.5773 -0.2126 -0.2126 1.1195 1.1195 1.2446 1.2446 2.0845 2.0845 2.2073 2.2073 2.5504 2.5504 2.6635 2.6635 5.9805 5.9805 6.1035 6.1035 7.2994 7.2994 7.5116 7.5116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1393-0.3153 ( 5624 PWs) bands (ev): -11.1492 -11.1492 -10.1457 -10.1457 -9.1970 -9.1970 -9.1477 -9.1477 -3.9364 -3.9364 -2.9937 -2.9937 -1.4710 -1.4710 -1.0742 -1.0742 -0.8148 -0.8148 0.4766 0.4766 0.8675 0.8675 1.1192 1.1192 1.7525 1.7525 2.1690 2.1690 2.2983 2.2983 2.7035 2.7035 5.7057 5.7057 6.5689 6.5689 7.4168 7.4168 7.5573 7.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1393-0.0584 ( 5644 PWs) bands (ev): -11.3732 -11.3732 -9.7349 -9.7349 -9.2151 -9.2151 -9.1639 -9.1639 -4.5028 -4.5028 -2.8531 -2.8531 -1.4838 -1.4838 -0.6891 -0.6891 -0.5741 -0.5741 0.6100 0.6100 0.8142 0.8142 1.0990 1.0990 1.3361 1.3361 1.8532 1.8532 2.2007 2.2007 2.9156 2.9156 5.8100 5.8100 7.2108 7.2108 7.3332 7.3333 7.4232 7.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1393 0.1984 ( 5647 PWs) bands (ev): -11.4179 -11.4179 -9.6137 -9.6137 -9.2675 -9.2675 -9.1377 -9.1377 -4.6540 -4.6540 -2.7878 -2.7878 -1.5570 -1.5570 -0.6540 -0.6540 -0.3458 -0.3458 0.3237 0.3237 0.7907 0.7907 1.1643 1.1643 1.3402 1.3402 1.4987 1.4987 2.4200 2.4200 3.1232 3.1232 6.1140 6.1140 7.1123 7.1123 7.5407 7.5407 7.7194 7.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3418 0.6164 ( 5643 PWs) bands (ev): -10.9199 -10.9199 -10.4206 -10.4206 -9.2097 -9.2097 -9.1703 -9.1703 -3.6277 -3.6277 -3.1410 -3.1410 -1.5318 -1.5318 -1.2918 -1.2918 -0.7715 -0.7715 0.1537 0.1537 1.0674 1.0674 1.1937 1.1937 2.1298 2.1298 2.2879 2.2879 2.4316 2.4316 2.7627 2.7627 5.9152 5.9152 6.1454 6.1454 7.3390 7.3390 7.4497 7.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3418 0.8733 ( 5652 PWs) bands (ev): -10.8456 -10.8456 -10.5112 -10.5112 -9.2000 -9.2000 -9.1730 -9.1730 -3.5380 -3.5380 -3.2160 -3.2160 -1.5082 -1.5082 -1.3510 -1.3510 -0.6648 -0.6648 -0.0248 -0.0248 1.1101 1.1101 1.1952 1.1952 2.2353 2.2353 2.3323 2.3323 2.4509 2.4509 2.7107 2.7107 5.9384 5.9384 6.1064 6.1064 7.3175 7.3175 7.3762 7.3762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3418 1.1301 ( 5650 PWs) bands (ev): -11.1694 -11.1694 -10.0528 -10.0528 -9.2512 -9.2512 -9.1736 -9.1736 -4.0628 -4.0628 -2.8885 -2.8885 -1.5334 -1.5334 -0.9697 -0.9697 -0.8702 -0.8702 0.7354 0.7354 0.8784 0.8784 1.1345 1.1345 1.6176 1.6176 1.9469 1.9469 2.3611 2.3611 2.9126 2.9126 5.7922 5.7922 6.4224 6.4224 7.2662 7.2662 7.6379 7.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3418-0.1541 ( 5648 PWs) bands (ev): -11.3528 -11.3528 -9.6879 -9.6879 -9.2944 -9.2944 -9.1855 -9.1855 -4.6023 -4.6023 -2.7277 -2.7277 -1.3840 -1.3840 -0.5742 -0.5742 -0.3900 -0.3900 0.7100 0.7100 0.8870 0.8870 1.0854 1.0854 1.2123 1.2123 1.4964 1.4964 2.0399 2.0399 3.0554 3.0554 5.5681 5.5681 6.9359 6.9359 7.4262 7.4262 7.4839 7.4839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3418 0.1027 ( 5647 PWs) bands (ev): -11.3700 -11.3700 -9.6472 -9.6472 -9.2996 -9.2996 -9.1866 -9.1866 -4.6653 -4.6653 -2.7150 -2.7150 -1.3637 -1.3637 -0.4929 -0.4929 -0.3202 -0.3202 0.6955 0.6955 0.8478 0.8478 1.0570 1.0570 1.2023 1.2023 1.4798 1.4798 1.9566 1.9566 3.0744 3.0744 5.5487 5.5487 6.9326 6.9326 7.3550 7.3550 7.6717 7.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3418 0.3596 ( 5647 PWs) bands (ev): -11.2183 -11.2183 -9.9655 -9.9655 -9.2613 -9.2613 -9.1763 -9.1763 -4.1849 -4.1849 -2.8421 -2.8421 -1.5074 -1.5074 -0.8968 -0.8968 -0.7967 -0.7967 0.7843 0.7843 0.8779 0.8779 1.1147 1.1147 1.5116 1.5116 1.8269 1.8269 2.3236 2.3236 2.9442 2.9442 5.7368 5.7368 6.5741 6.5741 7.1669 7.1669 7.6936 7.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4682-0.0282 ( 5637 PWs) bands (ev): -10.9627 -10.9627 -10.3890 -10.3890 -9.2037 -9.2037 -9.1391 -9.1391 -3.6838 -3.6838 -3.1521 -3.1521 -1.4548 -1.4548 -1.3308 -1.3308 -0.7015 -0.7015 -0.0517 -0.0517 1.1232 1.1232 1.1774 1.1774 2.2026 2.2026 2.2935 2.2935 2.4338 2.4338 2.6727 2.6727 6.1334 6.1334 6.1703 6.1703 7.2668 7.2668 7.6465 7.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4682 0.2286 ( 5639 PWs) bands (ev): -11.2354 -11.2354 -9.9477 -9.9477 -9.2197 -9.2197 -9.1938 -9.1938 -4.1945 -4.1945 -2.8646 -2.8646 -1.6301 -1.6301 -0.9298 -0.9298 -0.8515 -0.8515 0.6383 0.6383 0.9868 0.9868 1.1029 1.1029 1.5688 1.5688 1.8660 1.8660 2.3878 2.3878 3.0719 3.0719 6.2799 6.2799 6.5548 6.5548 7.3263 7.3263 7.5971 7.5971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4682 0.4855 ( 5641 PWs) bands (ev): -11.3626 -11.3626 -9.6490 -9.6490 -9.2725 -9.2725 -9.2233 -9.2233 -4.6457 -4.6457 -2.6547 -2.6547 -1.5046 -1.5046 -0.5532 -0.5532 -0.3669 -0.3669 0.6399 0.6399 0.8427 0.8427 0.9196 0.9196 1.2440 1.2440 1.4425 1.4425 2.2293 2.2293 3.2158 3.2158 5.8118 5.8118 6.7871 6.7871 7.6610 7.6610 7.7649 7.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4682-0.7987 ( 5642 PWs) bands (ev): -11.3352 -11.3352 -9.6910 -9.6910 -9.3235 -9.3235 -9.1925 -9.1925 -4.6117 -4.6117 -2.6852 -2.6852 -1.3384 -1.3384 -0.5549 -0.5549 -0.3483 -0.3483 0.8007 0.8007 0.9352 0.9352 1.0573 1.0573 1.1908 1.1908 1.3734 1.3734 1.9625 1.9625 3.0858 3.0858 5.4618 5.4618 6.7979 6.7979 7.3290 7.3290 7.4704 7.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4682-0.5419 ( 5640 PWs) bands (ev): -11.1479 -11.1479 -10.0764 -10.0764 -9.2941 -9.2941 -9.1540 -9.1540 -4.0363 -4.0363 -2.8848 -2.8848 -1.3425 -1.3425 -1.0341 -1.0341 -0.7804 -0.7804 0.6361 0.6361 1.0390 1.0390 1.1306 1.1306 1.5562 1.5562 1.9949 1.9949 2.2203 2.2203 2.7519 2.7519 5.4969 5.4969 6.3847 6.3847 6.9271 6.9271 7.6694 7.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4682-0.2851 ( 5629 PWs) bands (ev): -10.8170 -10.8170 -10.5572 -10.5572 -9.2305 -9.2305 -9.1310 -9.1310 -3.4371 -3.4371 -3.2363 -3.2363 -1.5153 -1.5153 -1.2111 -1.2111 -0.8275 -0.8275 0.0502 0.0502 1.1044 1.1044 1.1848 1.1848 2.0084 2.0084 2.3286 2.3286 2.4094 2.4094 2.6864 2.6864 5.9267 5.9267 5.9372 5.9372 7.3614 7.3614 7.5027 7.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2657 0.1329 ( 5638 PWs) bands (ev): -11.3213 -11.3213 -9.8533 -9.8533 -9.2353 -9.2353 -9.1024 -9.1024 -4.3049 -4.3049 -2.9019 -2.9019 -1.6073 -1.6073 -1.0894 -1.0894 -0.8316 -0.8316 0.6489 0.6489 0.8473 0.8473 1.0941 1.0941 1.7100 1.7100 2.0273 2.0273 2.2972 2.2972 3.0046 3.0046 6.3479 6.3479 7.1031 7.1031 7.4271 7.4271 7.5730 7.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2657 0.3898 ( 5647 PWs) bands (ev): -11.4051 -11.4051 -9.6174 -9.6174 -9.2777 -9.2777 -9.1474 -9.1474 -4.6361 -4.6361 -2.7275 -2.7275 -1.6585 -1.6585 -0.6982 -0.6982 -0.3871 -0.3871 0.2890 0.2890 0.7512 0.7512 0.9631 0.9631 1.4183 1.4183 1.7611 1.7611 2.3601 2.3601 3.2614 3.2614 6.3803 6.3803 7.0179 7.0179 7.7930 7.7930 8.0079 8.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2657 0.6466 ( 5649 PWs) bands (ev): -11.3331 -11.3331 -9.7370 -9.7370 -9.2762 -9.2762 -9.1864 -9.1864 -4.5050 -4.5050 -2.7330 -2.7330 -1.5203 -1.5203 -0.7264 -0.7264 -0.5430 -0.5430 0.6309 0.6309 0.9808 0.9808 1.0967 1.0967 1.2649 1.2649 1.5029 1.5029 2.3202 2.3202 3.1270 3.1270 5.8545 5.8545 6.9833 6.9833 7.2207 7.2207 7.7791 7.7791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2657-0.6376 ( 5638 PWs) bands (ev): -11.1084 -11.1084 -10.1652 -10.1652 -9.2568 -9.2568 -9.1485 -9.1485 -3.9070 -3.9070 -2.9584 -2.9584 -1.4101 -1.4101 -1.0905 -1.0905 -0.8200 -0.8200 0.5401 0.5401 0.9486 0.9486 1.1472 1.1472 1.6815 1.6815 2.1403 2.1403 2.2824 2.2824 2.7068 2.7068 5.5894 5.5894 6.3258 6.3258 7.1681 7.1681 7.5543 7.5543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2657-0.3807 ( 5617 PWs) bands (ev): -10.7433 -10.7433 -10.6674 -10.6674 -9.2143 -9.2143 -9.0997 -9.0997 -3.3189 -3.3189 -3.3034 -3.3034 -1.4499 -1.4499 -1.2546 -1.2546 -0.7817 -0.7817 -0.1550 -0.1550 1.1625 1.1625 1.2512 1.2512 1.8264 1.8264 2.1601 2.1601 2.4803 2.4803 2.6986 2.6986 5.9626 5.9626 6.0459 6.0459 7.2887 7.2887 7.6365 7.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2657-0.1239 ( 5633 PWs) bands (ev): -11.0736 -11.0736 -10.2881 -10.2881 -9.1935 -9.1935 -9.0869 -9.0869 -3.7944 -3.7944 -3.0837 -3.0837 -1.4233 -1.4233 -1.2786 -1.2786 -0.8745 -0.8745 0.0321 0.0321 1.0985 1.0985 1.2389 1.2389 1.9530 1.9530 2.2938 2.2938 2.4050 2.4050 2.5787 2.5787 6.0892 6.0892 6.6131 6.6131 7.3242 7.3242 7.6836 7.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.5639 ev ! total energy = -106.30287971 Ry Harris-Foulkes estimate = -106.30287971 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.82491024 Ry hartree contribution = 18.09338247 Ry xc contribution = -38.35517424 Ry ewald contribution = -74.21617771 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiSe2.save init_run : 3.16s CPU 3.28s WALL ( 1 calls) electrons : 91.07s CPU 92.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.96s CPU 3.04s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 77.43s CPU 78.53s WALL ( 10 calls) sum_band : 13.21s CPU 13.34s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.38s CPU 0.40s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.18s WALL ( 1596 calls) cegterg : 74.06s CPU 74.93s WALL ( 760 calls) Called by sum_band: sum_band:bec : 1.81s CPU 1.79s WALL ( 760 calls) addusdens : 0.24s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 59.99s CPU 60.70s WALL ( 2727 calls) s_psi : 1.80s CPU 1.83s WALL ( 2727 calls) g_psi : 0.09s CPU 0.10s WALL ( 1891 calls) cdiaghg : 9.79s CPU 9.89s WALL ( 2575 calls) cegterg:over : 1.57s CPU 1.62s WALL ( 1891 calls) cegterg:upda : 1.20s CPU 1.31s WALL ( 1891 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 760 calls) cdiaghg:chol : 0.58s CPU 0.61s WALL ( 2575 calls) cdiaghg:inve : 0.28s CPU 0.26s WALL ( 2575 calls) cdiaghg:para : 0.60s CPU 0.61s WALL ( 5150 calls) Called by h_psi: h_psi:vloc : 55.46s CPU 56.04s WALL ( 2727 calls) h_psi:vnl : 4.42s CPU 4.54s WALL ( 2727 calls) add_vuspsi : 2.21s CPU 2.20s WALL ( 2727 calls) General routines calbec : 2.84s CPU 2.99s WALL ( 3487 calls) fft : 0.07s CPU 0.07s WALL ( 192 calls) fftw : 62.45s CPU 63.16s WALL ( 399660 calls) Parallel routines fft_scatter : 21.18s CPU 21.67s WALL ( 399852 calls) PWSCF : 1m38.60s CPU 1m43.08s WALL This run was terminated on: 21:14:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=