Program PWSCF v.5.1.1 starts on 23Jul2015 at 12:54:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 52 15 1119 1052 176 Max 55 53 16 1121 1077 180 Sum 1729 1669 503 35823 34135 5703 bravais-lattice index = 14 lattice parameter (alat) = 10.9684 a.u. unit-cell volume = 864.1357 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.968403 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.564007 celldm(5)= -0.564007 celldm(6)= 0.128014 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.128014 0.991772 0.000000 ) a(3) = ( -0.564007 -0.495886 0.660298 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.129076 0.757234 ) b(2) = ( 0.000000 1.008296 0.757234 ) b(3) = ( 0.000000 0.000000 1.514469 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0640071 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4958862 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3301488 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 72 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 0.2524114), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5048229), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7572343), wk = 0.0066667 k( 5) = ( 0.0000000 0.2016592 0.1514469), wk = 0.0133333 k( 6) = ( 0.0000000 0.2016592 0.4038583), wk = 0.0133333 k( 7) = ( 0.0000000 0.2016592 0.6562698), wk = 0.0133333 k( 8) = ( 0.0000000 0.2016592 -0.6057875), wk = 0.0133333 k( 9) = ( 0.0000000 0.2016592 -0.3533760), wk = 0.0133333 k( 10) = ( 0.0000000 0.2016592 -0.1009646), wk = 0.0133333 k( 11) = ( 0.0000000 0.4033184 0.3028937), wk = 0.0133333 k( 12) = ( 0.0000000 0.4033184 0.5553052), wk = 0.0133333 k( 13) = ( 0.0000000 0.4033184 0.8077166), wk = 0.0133333 k( 14) = ( 0.0000000 0.4033184 -0.4543406), wk = 0.0133333 k( 15) = ( 0.0000000 0.4033184 -0.2019292), wk = 0.0133333 k( 16) = ( 0.0000000 0.4033184 0.0504823), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0258152 0.1514469), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0258152 0.4038583), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0258152 0.6562698), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0258152 -0.6057875), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0258152 -0.3533760), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0258152 -0.1009646), wk = 0.0133333 k( 23) = ( 0.2000000 0.1758439 0.3028937), wk = 0.0133333 k( 24) = ( 0.2000000 0.1758439 0.5553052), wk = 0.0133333 k( 25) = ( 0.2000000 0.1758439 0.8077166), wk = 0.0133333 k( 26) = ( 0.2000000 0.1758439 -0.4543406), wk = 0.0133333 k( 27) = ( 0.2000000 0.1758439 -0.2019292), wk = 0.0133333 k( 28) = ( 0.2000000 0.1758439 0.0504823), wk = 0.0133333 k( 29) = ( 0.2000000 0.3775031 0.4543406), wk = 0.0133333 k( 30) = ( 0.2000000 0.3775031 0.7067520), wk = 0.0133333 k( 31) = ( 0.2000000 0.3775031 0.9591635), wk = 0.0133333 k( 32) = ( 0.2000000 0.3775031 -0.3028937), wk = 0.0133333 k( 33) = ( 0.2000000 0.3775031 -0.0504823), wk = 0.0133333 k( 34) = ( 0.2000000 0.3775031 0.2019292), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4291336 -0.1514469), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4291336 0.1009646), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4291336 0.3533760), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4291336 -0.9086812), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4291336 -0.6562698), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4291336 -0.4038583), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2274744 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2274744 0.2524114), wk = 0.0266667 k( 43) = ( 0.2000000 -0.2274744 0.5048229), wk = 0.0266667 k( 44) = ( 0.2000000 -0.2274744 -0.7572343), wk = 0.0133333 k( 45) = ( 0.4000000 -0.0516305 0.3028937), wk = 0.0133333 k( 46) = ( 0.4000000 -0.0516305 0.5553052), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0516305 0.8077166), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0516305 -0.4543406), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0516305 -0.2019292), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0516305 0.0504823), wk = 0.0133333 k( 51) = ( 0.4000000 0.1500287 0.4543406), wk = 0.0133333 k( 52) = ( 0.4000000 0.1500287 0.7067520), wk = 0.0133333 k( 53) = ( 0.4000000 0.1500287 0.9591635), wk = 0.0133333 k( 54) = ( 0.4000000 0.1500287 -0.3028937), wk = 0.0133333 k( 55) = ( 0.4000000 0.1500287 -0.0504823), wk = 0.0133333 k( 56) = ( 0.4000000 0.1500287 0.2019292), wk = 0.0133333 k( 57) = ( 0.4000000 0.3516879 0.6057875), wk = 0.0133333 k( 58) = ( 0.4000000 0.3516879 0.8581989), wk = 0.0133333 k( 59) = ( 0.4000000 0.3516879 1.1106104), wk = 0.0133333 k( 60) = ( 0.4000000 0.3516879 -0.1514469), wk = 0.0133333 k( 61) = ( 0.4000000 0.3516879 0.1009646), wk = 0.0133333 k( 62) = ( 0.4000000 0.3516879 0.3533760), wk = 0.0133333 k( 63) = ( 0.4000000 -0.4549489 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4549489 0.2524114), wk = 0.0266667 k( 65) = ( 0.4000000 -0.4549489 0.5048229), wk = 0.0266667 k( 66) = ( 0.4000000 -0.4549489 -0.7572343), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2532897 0.1514469), wk = 0.0133333 k( 68) = ( 0.4000000 -0.2532897 0.4038583), wk = 0.0133333 k( 69) = ( 0.4000000 -0.2532897 0.6562698), wk = 0.0133333 k( 70) = ( 0.4000000 -0.2532897 -0.6057875), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2532897 -0.3533760), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2532897 -0.1009646), 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 = 0.0266667 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0133333 k( 46) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 51) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0133333 k( 52) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 57) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 58) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 63) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 64) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0266667 k( 65) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 66) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 67) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 68) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 69) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 35823 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 34135 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 282, 40) NL pseudopotentials 0.35 Mb ( 141, 164) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1120) G-vector shells 0.00 Mb ( 527) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 282, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.20 Mb ( 164, 2, 40) Arrays for rho mixing 0.56 Mb ( 4608, 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 7.1 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 1.5 total cpu time spent up to now is 28.6 secs total energy = -104.44320345 Ry Harris-Foulkes estimate = -104.49611763 Ry estimated scf accuracy < 0.19845954 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.7 secs total energy = -104.43888018 Ry Harris-Foulkes estimate = -104.45353754 Ry estimated scf accuracy < 0.05504086 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 3.6 total cpu time spent up to now is 47.1 secs total energy = -104.44498653 Ry Harris-Foulkes estimate = -104.44615180 Ry estimated scf accuracy < 0.00754331 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 4.9 total cpu time spent up to now is 58.7 secs total energy = -104.44573514 Ry Harris-Foulkes estimate = -104.44593211 Ry estimated scf accuracy < 0.00096788 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 3.2 total cpu time spent up to now is 69.9 secs total energy = -104.44583512 Ry Harris-Foulkes estimate = -104.44593096 Ry estimated scf accuracy < 0.00020663 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 79.8 secs total energy = -104.44585957 Ry Harris-Foulkes estimate = -104.44586505 Ry estimated scf accuracy < 0.00000917 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.8 secs total energy = -104.44586007 Ry Harris-Foulkes estimate = -104.44586929 Ry estimated scf accuracy < 0.00001586 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 103.4 secs total energy = -104.44586426 Ry Harris-Foulkes estimate = -104.44586480 Ry estimated scf accuracy < 0.00000107 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.6 secs total energy = -104.44586449 Ry Harris-Foulkes estimate = -104.44586449 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 125.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4281 PWs) bands (ev): -10.2825 -10.2825 -7.8292 -7.8292 -7.8265 -7.8265 -7.3364 -7.3364 -4.3279 -4.3279 -0.8356 -0.8356 -0.8323 -0.8323 -0.2318 -0.2318 -0.0421 -0.0421 0.6910 0.6910 2.1297 2.1297 2.5606 2.5606 2.5784 2.5784 3.5894 3.5894 3.6499 3.6499 3.9594 3.9594 7.0499 7.0499 8.2434 8.2434 8.3585 8.3585 9.6984 9.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524 ( 4275 PWs) bands (ev): -10.1348 -10.1346 -8.0509 -8.0501 -7.8790 -7.8782 -7.4255 -7.4243 -4.0961 -4.0959 -1.4559 -1.4509 -0.6984 -0.6955 0.1303 0.1322 0.5069 0.5150 0.5876 0.5962 2.3819 2.3910 2.5782 2.5801 2.5931 2.6091 3.1797 3.2006 3.5307 3.5388 3.6657 3.6864 7.4144 7.4171 8.6333 8.6504 8.6825 8.6984 9.5257 9.5326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5048 ( 4269 PWs) bands (ev): -9.7231 -9.7227 -8.5466 -8.5458 -7.9487 -7.9476 -7.6708 -7.6694 -3.5490 -3.5486 -2.1919 -2.1893 -0.2815 -0.2721 0.3572 0.3574 0.4276 0.4454 1.3440 1.3480 1.8406 1.8518 2.6060 2.6169 3.0219 3.0226 3.1412 3.1746 3.5766 3.5831 3.6243 3.6361 7.8457 7.8497 8.2755 8.2963 8.8356 8.8574 9.2000 9.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7572 ( 4264 PWs) bands (ev): -9.1453 -9.1453 -9.1446 -9.1446 -7.8938 -7.8938 -7.8925 -7.8925 -2.8814 -2.8814 -2.8803 -2.8803 0.0814 0.0814 0.0899 0.0899 0.8892 0.8892 0.9147 0.9147 2.1918 2.1918 2.2018 2.2018 3.2611 3.2611 3.2869 3.2869 3.8856 3.8856 3.8955 3.8955 7.8565 7.8565 7.8722 7.8722 8.7064 8.7064 8.7179 8.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.1514 ( 4262 PWs) bands (ev): -10.1322 -10.1320 -8.0404 -8.0390 -7.8690 -7.8676 -7.4802 -7.4790 -4.0510 -4.0507 -1.2390 -1.2322 -0.8200 -0.8174 -0.1733 -0.1716 0.6639 0.6836 0.7563 0.7722 2.2416 2.2502 2.4448 2.4519 2.6484 2.6621 3.1219 3.1388 3.5303 3.5624 3.8000 3.8359 7.5702 7.5728 8.3983 8.4198 8.6341 8.6467 9.3497 9.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.4039 ( 4267 PWs) bands (ev): -9.8406 -9.8402 -8.4325 -8.4315 -7.9457 -7.9444 -7.5976 -7.5960 -3.6799 -3.6790 -1.7980 -1.7944 -0.5757 -0.5723 0.1524 0.1580 0.6892 0.7027 1.2208 1.2284 1.8463 1.8563 2.4280 2.4434 2.7924 2.8063 3.2422 3.2734 3.4719 3.4853 3.7265 3.7485 7.9136 7.9202 8.3393 8.3528 8.7223 8.7414 9.1578 9.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.6563 ( 4265 PWs) bands (ev): -9.3784 -9.3779 -8.9073 -8.9067 -7.9648 -7.9636 -7.8191 -7.8179 -3.1185 -3.1175 -2.4524 -2.4506 -0.2632 -0.2589 0.0717 0.0772 0.8059 0.8188 1.3302 1.3453 1.9426 1.9556 2.2651 2.2804 3.1301 3.1478 3.3007 3.3095 3.7385 3.7459 3.8542 3.8646 7.8773 7.8816 8.0577 8.0626 8.6610 8.6661 8.8944 8.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.6058 ( 4265 PWs) bands (ev): -9.4751 -9.4746 -8.8120 -8.8113 -7.9714 -7.9702 -7.7788 -7.7774 -3.2345 -3.2334 -2.3278 -2.3258 -0.3092 -0.3043 0.1180 0.1232 0.7572 0.7713 1.3421 1.3578 1.8948 1.9064 2.3152 2.3312 3.0833 3.0998 3.2480 3.2590 3.7220 3.7254 3.8266 3.8348 7.8920 7.8979 8.1202 8.1279 8.6496 8.6564 8.9485 8.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.3534 ( 4267 PWs) bands (ev): -9.9170 -9.9167 -8.3432 -8.3421 -7.9297 -7.9284 -7.5599 -7.5583 -3.7745 -3.7737 -1.6679 -1.6637 -0.6502 -0.6474 0.1108 0.1166 0.6937 0.7064 1.1064 1.1147 1.9799 1.9883 2.4135 2.4278 2.6869 2.6998 3.2647 3.2974 3.4473 3.4619 3.7090 3.7397 7.8938 7.8986 8.3715 8.3843 8.7191 8.7389 9.1957 9.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.1010 ( 4276 PWs) bands (ev): -10.1602 -10.1601 -7.9889 -7.9875 -7.8617 -7.8604 -7.4763 -7.4752 -4.0888 -4.0886 -1.1910 -1.1842 -0.7968 -0.7946 -0.2505 -0.2480 0.6262 0.6382 0.7429 0.7526 2.1952 2.2026 2.4881 2.4949 2.6733 2.6836 3.1632 3.1759 3.5390 3.5634 3.8233 3.8510 7.4790 7.4811 8.3882 8.4066 8.5855 8.5942 9.3637 9.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.3029 ( 4258 PWs) bands (ev): -9.7767 -9.7765 -8.5629 -8.5622 -7.9028 -7.9018 -7.6346 -7.6337 -3.6136 -3.6130 -1.4895 -1.4865 -0.7273 -0.7239 -0.0807 -0.0763 1.1391 1.1510 1.2737 1.2798 1.6306 1.6417 2.0296 2.0367 2.7031 2.7218 3.2353 3.2687 3.5859 3.6021 3.8383 3.8678 7.9182 7.9294 8.4710 8.4845 8.6781 8.6952 8.9862 8.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.5553 ( 4253 PWs) bands (ev): -9.5932 -9.5929 -8.7306 -8.7305 -7.9547 -7.9538 -7.7179 -7.7169 -3.3961 -3.3952 -1.8339 -1.8314 -0.5423 -0.5408 -0.0240 -0.0197 0.9866 0.9917 1.3804 1.3945 1.8276 1.8353 1.9202 1.9394 2.8927 2.9124 3.2775 3.3036 3.7193 3.7242 3.8360 3.8472 7.8026 7.8058 8.2466 8.2489 8.6407 8.6431 8.9189 8.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.8077 ( 4260 PWs) bands (ev): -9.5446 -9.5442 -8.7354 -8.7351 -7.9835 -7.9826 -7.7739 -7.7734 -3.2661 -3.2655 -2.0513 -2.0481 -0.4739 -0.4727 -0.0131 -0.0082 0.9259 0.9306 1.4366 1.4482 1.9026 1.9140 1.9990 2.0014 2.9693 2.9809 3.3247 3.3336 3.6851 3.6998 3.9052 3.9145 7.6963 7.7012 8.0428 8.0450 8.7247 8.7285 8.7634 8.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033-0.4543 ( 4261 PWs) bands (ev): -9.6581 -9.6579 -8.6917 -8.6913 -7.9296 -7.9287 -7.6712 -7.6702 -3.4993 -3.4985 -1.6472 -1.6452 -0.6344 -0.6322 -0.0355 -0.0310 1.0920 1.1010 1.3277 1.3348 1.6504 1.6596 1.9341 1.9466 3.0031 3.0249 3.0746 3.1005 3.6827 3.7093 3.8297 3.8516 7.8694 7.8727 8.4283 8.4348 8.6040 8.6130 9.0523 9.0594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033-0.2019 ( 4253 PWs) bands (ev): -9.8456 -9.8453 -8.4509 -8.4501 -7.9024 -7.9014 -7.6377 -7.6370 -3.6563 -3.6556 -1.5212 -1.5170 -0.6887 -0.6855 -0.1170 -0.1137 1.0530 1.0637 1.2630 1.2685 1.7469 1.7566 2.1738 2.1848 2.5471 2.5627 3.2678 3.3019 3.6038 3.6243 3.8078 3.8445 7.9237 7.9376 8.3657 8.3749 8.5982 8.6116 8.9148 8.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.0505 ( 4252 PWs) bands (ev): -9.9034 -9.9031 -8.3179 -8.3173 -7.9278 -7.9269 -7.6543 -7.6536 -3.6811 -3.6807 -1.6156 -1.6108 -0.5909 -0.5896 -0.1555 -0.1527 0.9786 0.9850 1.2383 1.2454 1.8764 1.8830 2.1372 2.1405 2.7234 2.7263 3.2351 3.2484 3.5668 3.5770 3.8455 3.8569 7.8629 7.8689 8.1568 8.1604 8.4615 8.4732 9.0155 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0258 0.1514 ( 4262 PWs) bands (ev): -10.1322 -10.1320 -8.0404 -8.0390 -7.8690 -7.8676 -7.4802 -7.4790 -4.0510 -4.0507 -1.2390 -1.2322 -0.8200 -0.8174 -0.1733 -0.1716 0.6639 0.6836 0.7563 0.7722 2.2416 2.2502 2.4448 2.4519 2.6484 2.6621 3.1219 3.1388 3.5303 3.5624 3.8000 3.8359 7.5702 7.5728 8.3983 8.4198 8.6341 8.6467 9.3497 9.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0258 0.4039 ( 4267 PWs) bands (ev): -9.8406 -9.8402 -8.4325 -8.4315 -7.9457 -7.9444 -7.5976 -7.5960 -3.6799 -3.6790 -1.7980 -1.7944 -0.5757 -0.5723 0.1524 0.1580 0.6892 0.7027 1.2208 1.2284 1.8463 1.8563 2.4280 2.4434 2.7924 2.8063 3.2422 3.2734 3.4719 3.4853 3.7265 3.7485 7.9136 7.9202 8.3393 8.3528 8.7223 8.7414 9.1578 9.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0258 0.6563 ( 4265 PWs) bands (ev): -9.3784 -9.3779 -8.9073 -8.9067 -7.9648 -7.9636 -7.8191 -7.8179 -3.1185 -3.1175 -2.4524 -2.4506 -0.2632 -0.2589 0.0717 0.0772 0.8059 0.8188 1.3302 1.3453 1.9426 1.9556 2.2651 2.2804 3.1301 3.1478 3.3007 3.3095 3.7385 3.7459 3.8542 3.8646 7.8773 7.8816 8.0577 8.0626 8.6610 8.6661 8.8944 8.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0258-0.6058 ( 4265 PWs) bands (ev): -9.4751 -9.4746 -8.8120 -8.8113 -7.9714 -7.9702 -7.7788 -7.7774 -3.2345 -3.2334 -2.3278 -2.3258 -0.3092 -0.3043 0.1180 0.1232 0.7572 0.7713 1.3421 1.3578 1.8948 1.9064 2.3152 2.3312 3.0833 3.0998 3.2480 3.2590 3.7220 3.7254 3.8266 3.8348 7.8920 7.8979 8.1202 8.1279 8.6496 8.6564 8.9485 8.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0258-0.3534 ( 4267 PWs) bands (ev): -9.9170 -9.9167 -8.3432 -8.3421 -7.9297 -7.9284 -7.5599 -7.5583 -3.7745 -3.7737 -1.6679 -1.6637 -0.6502 -0.6474 0.1108 0.1166 0.6937 0.7064 1.1064 1.1147 1.9799 1.9883 2.4135 2.4278 2.6869 2.6998 3.2647 3.2974 3.4473 3.4619 3.7090 3.7397 7.8938 7.8986 8.3715 8.3843 8.7191 8.7389 9.1957 9.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0258-0.1010 ( 4276 PWs) bands (ev): -10.1602 -10.1601 -7.9889 -7.9875 -7.8617 -7.8604 -7.4763 -7.4752 -4.0888 -4.0886 -1.1910 -1.1842 -0.7968 -0.7946 -0.2505 -0.2480 0.6262 0.6382 0.7429 0.7526 2.1952 2.2026 2.4881 2.4949 2.6733 2.6836 3.1632 3.1759 3.5390 3.5634 3.8233 3.8510 7.4790 7.4811 8.3882 8.4066 8.5855 8.5942 9.3637 9.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 0.3029 ( 4264 PWs) bands (ev): -9.9074 -9.9071 -8.3060 -8.3055 -7.9316 -7.9308 -7.6559 -7.6552 -3.6824 -3.6821 -1.6241 -1.6192 -0.5811 -0.5811 -0.1588 -0.1560 0.9740 0.9798 1.2355 1.2428 1.8874 1.8936 2.1275 2.1278 2.7519 2.7530 3.2361 3.2388 3.5558 3.5653 3.8540 3.8590 7.8546 7.8579 8.1360 8.1393 8.4567 8.4685 9.0319 9.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 0.5553 ( 4267 PWs) bands (ev): -9.5202 -9.5197 -8.7634 -8.7629 -7.9732 -7.9721 -7.7565 -7.7555 -3.2927 -3.2925 -2.2590 -2.2567 -0.4737 -0.4720 -0.0171 -0.0143 1.1330 1.1514 1.2369 1.2432 1.9572 1.9611 2.2581 2.2715 3.1187 3.1219 3.4212 3.4360 3.6704 3.6758 3.6912 3.6922 7.8272 7.8349 8.0677 8.0791 8.5755 8.5758 9.0052 9.0094 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 0.1758 0.8077 ( 4273 PWs) bands (ev): -9.2385 -9.2379 -9.0468 -9.0463 -7.9286 -7.9275 -7.8677 -7.8666 -2.9449 -2.9441 -2.6774 -2.6762 -0.3625 -0.3605 -0.2420 -0.2395 1.3263 1.3560 1.3848 1.3954 2.0853 2.0967 2.1491 2.1665 3.3772 3.3925 3.4066 3.4331 3.6358 3.6452 3.6466 3.6591 7.9400 7.9479 8.0276 8.0384 8.5739 8.5754 8.7203 8.7218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758-0.4543 ( 4265 PWs) bands (ev): -9.6929 -9.6925 -8.5778 -8.5773 -7.9700 -7.9690 -7.6940 -7.6931 -3.4770 -3.4770 -1.9892 -1.9859 -0.5245 -0.5232 0.0461 0.0483 1.0299 1.0427 1.1948 1.1952 1.8201 1.8214 2.2558 2.2657 2.9330 2.9383 3.4167 3.4192 3.6381 3.6497 3.7354 3.7399 7.8004 7.8074 8.0533 8.0620 8.6103 8.6135 9.0781 9.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758-0.2019 ( 4254 PWs) bands (ev): -10.0096 -10.0095 -8.1346 -8.1341 -7.8991 -7.8985 -7.6792 -7.6786 -3.7765 -3.7761 -1.4223 -1.4169 -0.5960 -0.5954 -0.3652 -0.3613 0.9531 0.9550 1.1606 1.1649 2.0534 2.0596 2.2142 2.2157 2.6627 2.6679 3.1229 3.1263 3.5210 3.5273 3.8281 3.8313 7.8936 7.8950 8.2621 8.2629 8.2886 8.3030 8.9458 8.9461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 0.0505 ( 4261 PWs) bands (ev): -10.0891 -10.0890 -7.9112 -7.9107 -7.8670 -7.8668 -7.7872 -7.7867 -3.8510 -3.8509 -1.2311 -1.2286 -0.5901 -0.5898 -0.5720 -0.5704 0.9064 0.9066 1.0693 1.0701 2.0396 2.0430 2.5605 2.5618 2.5867 2.5887 3.2256 3.2282 3.5027 3.5033 3.5783 3.5808 7.8064 7.8072 8.2089 8.2149 8.3488 8.3512 8.9639 8.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775 0.4543 ( 4250 PWs) bands (ev): -9.5701 -9.5698 -8.7367 -8.7365 -7.9666 -7.9657 -7.7414 -7.7406 -3.3438 -3.3430 -1.9244 -1.9216 -0.5084 -0.5072 -0.0202 -0.0158 0.9519 0.9567 1.4093 1.4242 1.8928 1.9002 1.9237 1.9441 2.8896 2.9077 3.3347 3.3573 3.6955 3.7053 3.8603 3.8772 7.7605 7.7649 8.1594 8.1614 8.6774 8.6794 8.8418 8.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775 0.7068 ( 4272 PWs) bands (ev): -9.4326 -9.4321 -8.8542 -8.8537 -7.9667 -7.9656 -7.7897 -7.7887 -3.1957 -3.1953 -2.3770 -2.3751 -0.4455 -0.4436 -0.0837 -0.0808 1.1629 1.1783 1.3229 1.3339 2.0054 2.0146 2.2221 2.2376 3.2141 3.2173 3.3863 3.4099 3.6674 3.6818 3.6902 3.7063 7.8614 7.8687 8.0758 8.0869 8.5593 8.5610 8.9131 8.9158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775 0.9592 ( 4252 PWs) bands (ev): -9.4956 -9.4953 -8.8057 -8.8054 -7.9739 -7.9729 -7.7547 -7.7539 -3.2896 -3.2891 -2.1322 -2.1300 -0.4759 -0.4744 -0.0221 -0.0182 0.9662 0.9735 1.4013 1.4182 1.9273 1.9437 2.0796 2.0994 3.0974 3.1117 3.3024 3.3264 3.7060 3.7113 3.7942 3.8088 7.8402 7.8410 8.1398 8.1424 8.6890 8.6962 8.7852 8.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775-0.3029 ( 4251 PWs) bands (ev): -9.6942 -9.6940 -8.5890 -8.5888 -7.9397 -7.9388 -7.7638 -7.7627 -3.3848 -3.3835 -1.7067 -1.7031 -0.5260 -0.5240 -0.1504 -0.1455 1.2301 1.2371 1.3975 1.4063 1.7101 1.7191 1.9625 1.9729 2.5331 2.5478 3.3087 3.3313 3.6653 3.6734 3.8938 3.9049 7.6862 7.6948 8.1022 8.1056 8.4960 8.4997 8.8926 8.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3775-0.0505 ( 4247 PWs) bands (ev): -9.8204 -9.8202 -8.3626 -8.3625 -7.9151 -7.9145 -7.8516 -7.8509 -3.4040 -3.4032 -1.6917 -1.6884 -0.3994 -0.3967 -0.2914 -0.2879 1.2080 1.2141 1.5552 1.5597 1.9246 1.9352 2.0800 2.0853 2.4841 2.4860 3.0004 3.0081 3.5927 3.6014 3.7410 3.7444 7.7804 7.7916 7.9420 7.9498 8.3541 8.3578 8.6318 8.6363 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 0.3775 0.2019 ( 4251 PWs) bands (ev): -9.7632 -9.7630 -8.4805 -8.4802 -7.9223 -7.9213 -7.8022 -7.8008 -3.3966 -3.3952 -1.6677 -1.6641 -0.4859 -0.4840 -0.2337 -0.2289 1.2939 1.3036 1.5097 1.5174 1.6909 1.7034 2.1160 2.1233 2.3175 2.3275 3.2135 3.2336 3.6395 3.6479 3.8473 3.8507 7.6963 7.7073 8.0865 8.0933 8.3340 8.3401 8.7915 8.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4291-0.1514 ( 4264 PWs) bands (ev): -9.7568 -9.7564 -8.5247 -8.5238 -7.9590 -7.9577 -7.6405 -7.6388 -3.5772 -3.5762 -1.9303 -1.9272 -0.5000 -0.4961 0.1738 0.1788 0.6919 0.7063 1.3091 1.3129 1.7734 1.7825 2.4264 2.4416 2.9050 2.9165 3.1864 3.2128 3.5335 3.5501 3.7522 3.7683 7.9173 7.9251 8.2981 8.3123 8.7095 8.7264 9.1174 9.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4291 0.1010 ( 4269 PWs) bands (ev): -9.7748 -9.7744 -8.4970 -8.4961 -7.9539 -7.9527 -7.6377 -7.6363 -3.6019 -3.6012 -1.9796 -1.9765 -0.4748 -0.4706 0.2041 0.2076 0.6573 0.6716 1.3053 1.3094 1.7937 1.8041 2.4828 2.4966 2.8990 2.9075 3.2616 3.2905 3.5152 3.5303 3.6850 3.7000 7.8694 7.8756 8.2796 8.2953 8.7376 8.7539 9.1618 9.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4291 0.3534 ( 4259 PWs) bands (ev): -9.6325 -9.6322 -8.6836 -8.6827 -7.9927 -7.9911 -7.6823 -7.6800 -3.3964 -3.3941 -1.7155 -1.7133 -0.6040 -0.6009 0.0421 0.0530 0.9349 0.9495 1.2332 1.2418 1.7820 1.7839 2.0893 2.0977 2.8200 2.8366 3.1183 3.1388 3.6185 3.6395 3.9470 3.9623 7.8700 7.8761 8.1967 8.2086 8.4529 8.4694 9.3344 9.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4291-0.9087 ( 4261 PWs) bands (ev): -9.4774 -9.4772 -8.8135 -8.8131 -8.0034 -8.0021 -7.8231 -7.8212 -3.0668 -3.0642 -1.9721 -1.9696 -0.3712 -0.3672 -0.0594 -0.0498 1.0478 1.0524 1.4093 1.4153 1.8560 1.8660 2.0362 2.0391 2.5481 2.5640 3.2912 3.3028 3.5820 3.5908 3.9873 3.9964 7.5168 7.5224 7.9678 7.9725 8.1894 8.1970 9.0108 9.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4291-0.6563 ( 4254 PWs) bands (ev): -9.4622 -9.4620 -8.8208 -8.8206 -7.9919 -7.9907 -7.8560 -7.8544 -3.0069 -3.0046 -2.0511 -2.0481 -0.3268 -0.3219 -0.0636 -0.0551 1.0564 1.0610 1.4545 1.4626 1.8213 1.8293 2.0457 2.0510 2.6279 2.6422 3.1925 3.2003 3.6423 3.6509 3.9555 3.9632 7.4837 7.4882 7.9317 7.9351 8.1812 8.1872 8.9041 8.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4291-0.4039 ( 4267 PWs) bands (ev): -9.5953 -9.5951 -8.7217 -8.7209 -8.0012 -7.9997 -7.7030 -7.7007 -3.3359 -3.3333 -1.7121 -1.7106 -0.5911 -0.5881 0.0147 0.0262 1.0118 1.0270 1.1964 1.2065 1.8224 1.8261 2.0328 2.0395 2.7210 2.7352 3.1902 3.2107 3.6153 3.6352 3.9773 3.9911 7.7949 7.8020 8.1351 8.1452 8.3914 8.4053 9.3803 9.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2275 0.0000 ( 4273 PWs) bands (ev): -10.0715 -10.0712 -8.1360 -8.1351 -7.8963 -7.8955 -7.4654 -7.4641 -4.0043 -4.0041 -1.6088 -1.6043 -0.6336 -0.6298 0.1973 0.1996 0.5404 0.5524 0.7012 0.7116 2.4336 2.4479 2.4843 2.4860 2.6333 2.6489 3.2061 3.2229 3.4965 3.5124 3.5628 3.5784 7.5186 7.5211 8.6224 8.6401 8.8064 8.8300 9.4902 9.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2275 0.2524 ( 4255 PWs) bands (ev): -9.9416 -9.9413 -8.3088 -8.3075 -7.9570 -7.9559 -7.5198 -7.5176 -3.8002 -3.7989 -1.5254 -1.5204 -0.8013 -0.8010 0.1857 0.1970 0.6513 0.6647 0.9738 0.9843 2.1513 2.1531 2.3193 2.3304 2.6880 2.7033 3.2169 3.2456 3.3898 3.4052 3.7387 3.7665 7.9752 7.9801 8.4862 8.4988 8.6195 8.6405 9.1582 9.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2275 0.5048 ( 4266 PWs) bands (ev): -9.5926 -9.5922 -8.6923 -8.6912 -8.0243 -8.0230 -7.7107 -7.7085 -3.3056 -3.3030 -1.9379 -1.9352 -0.4448 -0.4420 0.0843 0.0923 0.8022 0.8182 1.1863 1.1962 1.8961 1.9012 2.2563 2.2662 2.8057 2.8245 3.0933 3.1032 3.6360 3.6472 3.9594 3.9707 7.9300 7.9383 8.0930 8.1067 8.4675 8.4853 9.2899 9.2985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2275-0.7572 ( 4246 PWs) bands (ev): -9.1384 -9.1384 -9.1375 -9.1375 -7.9413 -7.9413 -7.9397 -7.9397 -2.6415 -2.6415 -2.6386 -2.6386 -0.0959 -0.0959 -0.0805 -0.0805 1.0232 1.0232 1.0497 1.0497 2.0526 2.0526 2.0629 2.0629 3.1195 3.1195 3.1501 3.1501 3.8214 3.8214 3.8391 3.8391 7.8635 7.8635 7.8748 7.8748 8.7764 8.7764 8.7909 8.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0516 0.3029 ( 4258 PWs) bands (ev): -9.7767 -9.7765 -8.5629 -8.5622 -7.9028 -7.9018 -7.6346 -7.6337 -3.6136 -3.6130 -1.4895 -1.4865 -0.7273 -0.7239 -0.0807 -0.0763 1.1391 1.1510 1.2737 1.2798 1.6306 1.6417 2.0296 2.0367 2.7031 2.7218 3.2353 3.2687 3.5859 3.6021 3.8383 3.8678 7.9182 7.9294 8.4710 8.4845 8.6781 8.6952 8.9862 8.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0516 0.5553 ( 4253 PWs) bands (ev): -9.5932 -9.5929 -8.7306 -8.7305 -7.9547 -7.9538 -7.7179 -7.7169 -3.3961 -3.3952 -1.8339 -1.8314 -0.5423 -0.5408 -0.0240 -0.0197 0.9866 0.9917 1.3804 1.3945 1.8276 1.8353 1.9202 1.9394 2.8927 2.9124 3.2775 3.3036 3.7193 3.7242 3.8360 3.8472 7.8026 7.8058 8.2466 8.2489 8.6407 8.6431 8.9189 8.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0516 0.8077 ( 4260 PWs) bands (ev): -9.5446 -9.5442 -8.7354 -8.7351 -7.9835 -7.9826 -7.7739 -7.7734 -3.2661 -3.2655 -2.0513 -2.0481 -0.4739 -0.4727 -0.0131 -0.0082 0.9259 0.9306 1.4366 1.4482 1.9026 1.9140 1.9990 2.0014 2.9693 2.9809 3.3247 3.3336 3.6851 3.6998 3.9052 3.9145 7.6963 7.7012 8.0428 8.0450 8.7247 8.7285 8.7634 8.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0516-0.4543 ( 4261 PWs) bands (ev): -9.6581 -9.6579 -8.6917 -8.6913 -7.9296 -7.9287 -7.6712 -7.6702 -3.4993 -3.4985 -1.6472 -1.6452 -0.6344 -0.6322 -0.0355 -0.0310 1.0920 1.1010 1.3277 1.3348 1.6504 1.6596 1.9341 1.9466 3.0031 3.0249 3.0746 3.1005 3.6827 3.7093 3.8297 3.8516 7.8694 7.8727 8.4283 8.4348 8.6040 8.6130 9.0523 9.0594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0516-0.2019 ( 4253 PWs) bands (ev): -9.8456 -9.8453 -8.4509 -8.4501 -7.9024 -7.9014 -7.6377 -7.6370 -3.6563 -3.6556 -1.5212 -1.5170 -0.6887 -0.6855 -0.1170 -0.1137 1.0530 1.0637 1.2630 1.2685 1.7469 1.7566 2.1738 2.1848 2.5471 2.5627 3.2678 3.3019 3.6038 3.6243 3.8078 3.8445 7.9237 7.9376 8.3657 8.3749 8.5982 8.6116 8.9148 8.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0516 0.0505 ( 4252 PWs) bands (ev): -9.9034 -9.9031 -8.3179 -8.3173 -7.9278 -7.9269 -7.6543 -7.6536 -3.6811 -3.6807 -1.6156 -1.6108 -0.5909 -0.5896 -0.1555 -0.1527 0.9786 0.9850 1.2383 1.2454 1.8764 1.8830 2.1372 2.1405 2.7234 2.7263 3.2351 3.2484 3.5668 3.5770 3.8455 3.8569 7.8629 7.8689 8.1568 8.1604 8.4615 8.4732 9.0155 9.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1500 0.4543 ( 4250 PWs) bands (ev): -9.5701 -9.5698 -8.7367 -8.7365 -7.9666 -7.9657 -7.7414 -7.7406 -3.3438 -3.3430 -1.9244 -1.9216 -0.5084 -0.5072 -0.0202 -0.0158 0.9519 0.9567 1.4093 1.4242 1.8928 1.9002 1.9237 1.9441 2.8896 2.9077 3.3347 3.3573 3.6955 3.7053 3.8603 3.8772 7.7605 7.7649 8.1594 8.1614 8.6774 8.6794 8.8418 8.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1500 0.7068 ( 4272 PWs) bands (ev): -9.4326 -9.4321 -8.8542 -8.8537 -7.9667 -7.9656 -7.7897 -7.7887 -3.1957 -3.1953 -2.3770 -2.3751 -0.4455 -0.4436 -0.0837 -0.0808 1.1629 1.1783 1.3229 1.3339 2.0054 2.0146 2.2221 2.2376 3.2141 3.2173 3.3863 3.4099 3.6674 3.6818 3.6902 3.7063 7.8614 7.8687 8.0758 8.0869 8.5593 8.5610 8.9131 8.9158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1500 0.9592 ( 4252 PWs) bands (ev): -9.4956 -9.4953 -8.8057 -8.8054 -7.9739 -7.9729 -7.7547 -7.7539 -3.2896 -3.2891 -2.1322 -2.1300 -0.4759 -0.4744 -0.0221 -0.0182 0.9662 0.9735 1.4013 1.4182 1.9273 1.9437 2.0796 2.0994 3.0974 3.1117 3.3024 3.3264 3.7060 3.7113 3.7942 3.8088 7.8402 7.8410 8.1398 8.1424 8.6890 8.6962 8.7852 8.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1500-0.3029 ( 4251 PWs) bands (ev): -9.6942 -9.6940 -8.5890 -8.5888 -7.9397 -7.9388 -7.7638 -7.7627 -3.3848 -3.3835 -1.7067 -1.7031 -0.5260 -0.5240 -0.1504 -0.1455 1.2301 1.2371 1.3975 1.4063 1.7101 1.7191 1.9625 1.9729 2.5332 2.5478 3.3087 3.3313 3.6653 3.6734 3.8938 3.9049 7.6862 7.6948 8.1022 8.1056 8.4960 8.4997 8.8927 8.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1500-0.0505 ( 4247 PWs) bands (ev): -9.8204 -9.8202 -8.3626 -8.3625 -7.9151 -7.9145 -7.8516 -7.8509 -3.4040 -3.4032 -1.6917 -1.6884 -0.3994 -0.3967 -0.2914 -0.2879 1.2080 1.2141 1.5552 1.5597 1.9246 1.9352 2.0800 2.0853 2.4841 2.4860 3.0004 3.0081 3.5927 3.6014 3.7410 3.7444 7.7804 7.7916 7.9420 7.9498 8.3541 8.3578 8.6315 8.6363 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 = 0.4000 0.1500 0.2019 ( 4251 PWs) bands (ev): -9.7632 -9.7630 -8.4805 -8.4802 -7.9223 -7.9213 -7.8022 -7.8008 -3.3966 -3.3952 -1.6677 -1.6641 -0.4859 -0.4840 -0.2337 -0.2289 1.2939 1.3036 1.5097 1.5174 1.6909 1.7034 2.1160 2.1233 2.3175 2.3275 3.2135 3.2336 3.6395 3.6479 3.8473 3.8507 7.6963 7.7073 8.0865 8.0933 8.3340 8.3401 8.7915 8.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517 0.6058 ( 4266 PWs) bands (ev): -9.2459 -9.2456 -9.0378 -9.0377 -7.9493 -7.9487 -7.8623 -7.8621 -2.9713 -2.9710 -2.6058 -2.6044 -0.2131 -0.2120 0.0131 0.0183 0.8742 0.8828 1.3085 1.3108 1.9986 2.0018 2.2081 2.2137 3.2503 3.2585 3.2900 3.2918 3.7430 3.7539 3.8906 3.8924 7.8616 7.8642 7.9925 7.9958 8.7308 8.7311 8.8037 8.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517 0.8582 ( 4269 PWs) bands (ev): -9.2119 -9.2117 -9.0741 -9.0739 -7.9320 -7.9314 -7.8692 -7.8690 -2.9490 -2.9489 -2.7005 -2.6995 -0.1746 -0.1742 -0.0188 -0.0148 0.9473 0.9559 1.2493 1.2522 2.0644 2.0682 2.2137 2.2194 3.2720 3.2792 3.3121 3.3141 3.7617 3.7711 3.8650 3.8680 7.8762 7.8786 7.9563 7.9597 8.7075 8.7077 8.7820 8.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3517 1.1106 ( 4243 PWs) bands (ev): -9.3848 -9.3845 -8.8905 -8.8904 -7.9808 -7.9800 -7.8770 -7.8768 -2.9590 -2.9576 -2.2330 -2.2299 -0.3134 -0.3089 -0.0019 0.0065 0.8592 0.8665 1.4629 1.4705 1.7947 1.7993 2.1002 2.1037 3.0043 3.0153 3.1317 3.1327 3.7223 3.7361 3.9347 3.9375 7.6042 7.6051 8.0561 8.0579 8.4171 8.4196 8.9989 9.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517-0.1514 ( 4242 PWs) bands (ev): -9.5250 -9.5248 -8.7570 -8.7569 -7.9381 -7.9377 -7.9164 -7.9162 -2.9659 -2.9647 -2.1031 -2.1007 -0.1726 -0.1678 -0.0936 -0.0897 1.4117 1.4219 1.5742 1.5749 1.9406 1.9449 2.0191 2.0219 2.4771 2.4840 2.7184 2.7198 3.7305 3.7385 3.7945 3.7974 7.4540 7.4582 7.6082 7.6109 7.9005 7.9046 8.2626 8.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517 0.1010 ( 4244 PWs) bands (ev): -9.5401 -9.5400 -8.7442 -8.7441 -7.9295 -7.9292 -7.9196 -7.9194 -2.9753 -2.9745 -2.1104 -2.1088 -0.1310 -0.1275 -0.0926 -0.0901 1.3942 1.4014 1.7392 1.7425 2.0074 2.0109 2.0386 2.0427 2.3730 2.3785 2.5814 2.5832 3.7322 3.7376 3.7646 3.7663 7.5185 7.5224 7.5566 7.5593 7.8275 7.8309 8.0753 8.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3517 0.3534 ( 4233 PWs) bands (ev): -9.4185 -9.4182 -8.8564 -8.8563 -7.9769 -7.9762 -7.8866 -7.8864 -2.9508 -2.9492 -2.1708 -2.1674 -0.3106 -0.3055 -0.0343 -0.0263 0.9530 0.9589 1.4725 1.4835 1.7846 1.7918 2.0722 2.0749 2.9062 2.9164 3.0783 3.0792 3.7239 3.7374 3.9217 3.9253 7.5243 7.5263 7.9896 7.9916 8.2969 8.3004 8.9348 8.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4549-0.0000 ( 4256 PWs) bands (ev): -9.5042 -9.5037 -8.7797 -8.7789 -7.9478 -7.9466 -7.7751 -7.7736 -3.2885 -3.2879 -2.4697 -2.4678 -0.1189 -0.1081 0.2896 0.2949 0.5260 0.5484 1.2627 1.2881 1.9136 1.9210 2.4769 2.4866 3.1192 3.1517 3.2098 3.2206 3.7258 3.7263 3.8066 3.8187 7.9022 7.9125 8.0451 8.0636 8.6450 8.6595 9.0303 9.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4549 0.2524 ( 4255 PWs) bands (ev): -9.4404 -9.4399 -8.8402 -8.8393 -8.0000 -7.9987 -7.8018 -7.7999 -3.1151 -3.1127 -2.2680 -2.2656 -0.2222 -0.2149 0.0526 0.0571 0.7889 0.8070 1.1679 1.1880 1.9548 1.9593 2.2652 2.2763 2.8904 2.9108 3.2358 3.2429 3.6926 3.6973 3.9421 3.9499 7.9423 7.9586 8.0157 8.0241 8.5786 8.5929 9.1539 9.1625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4549 0.5048 ( 4259 PWs) bands (ev): -9.3030 -9.3027 -8.9977 -8.9970 -8.0311 -8.0302 -7.8481 -7.8464 -2.8299 -2.8257 -2.1757 -2.1741 -0.2459 -0.2420 -0.0238 -0.0126 1.0651 1.0706 1.3284 1.3380 1.9458 1.9602 2.1739 2.1782 2.4739 2.4866 3.1900 3.1979 3.5200 3.5244 4.0254 4.0381 7.3547 7.3577 7.7983 7.8040 8.1043 8.1142 8.5892 8.5958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4549-0.7572 ( 4252 PWs) bands (ev): -9.1620 -9.1620 -9.1616 -9.1616 -7.9408 -7.9408 -7.9400 -7.9400 -2.5285 -2.5285 -2.5261 -2.5261 -0.0402 -0.0402 -0.0286 -0.0286 1.4660 1.4660 1.4884 1.4884 2.0083 2.0083 2.0171 2.0171 2.5387 2.5387 2.5580 2.5580 3.8137 3.8137 3.8220 3.8220 7.3875 7.3875 7.3915 7.3915 7.9034 7.9034 7.9118 7.9118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2533 0.1514 ( 4264 PWs) bands (ev): -9.7568 -9.7564 -8.5247 -8.5238 -7.9589 -7.9577 -7.6405 -7.6388 -3.5772 -3.5762 -1.9303 -1.9272 -0.5000 -0.4961 0.1738 0.1788 0.6919 0.7063 1.3091 1.3129 1.7734 1.7825 2.4264 2.4416 2.9050 2.9165 3.1864 3.2128 3.5335 3.5501 3.7522 3.7683 7.9173 7.9251 8.2981 8.3123 8.7095 8.7264 9.1175 9.1286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2533 0.4039 ( 4267 PWs) bands (ev): -9.5953 -9.5951 -8.7217 -8.7209 -8.0012 -7.9997 -7.7030 -7.7007 -3.3359 -3.3333 -1.7121 -1.7106 -0.5911 -0.5881 0.0147 0.0262 1.0118 1.0270 1.1964 1.2065 1.8224 1.8261 2.0328 2.0395 2.7210 2.7352 3.1902 3.2107 3.6153 3.6352 3.9773 3.9911 7.7949 7.8020 8.1351 8.1452 8.3914 8.4053 9.3802 9.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2533 0.6563 ( 4254 PWs) bands (ev): -9.4622 -9.4620 -8.8208 -8.8206 -7.9919 -7.9907 -7.8560 -7.8544 -3.0069 -3.0046 -2.0511 -2.0481 -0.3268 -0.3219 -0.0636 -0.0551 1.0564 1.0610 1.4545 1.4626 1.8213 1.8293 2.0457 2.0510 2.6279 2.6422 3.1925 3.2003 3.6423 3.6509 3.9555 3.9632 7.4837 7.4882 7.9317 7.9351 8.1812 8.1872 8.9041 8.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2533-0.6058 ( 4261 PWs) bands (ev): -9.4774 -9.4772 -8.8134 -8.8131 -8.0034 -8.0021 -7.8231 -7.8212 -3.0668 -3.0642 -1.9721 -1.9696 -0.3712 -0.3672 -0.0594 -0.0498 1.0478 1.0524 1.4093 1.4153 1.8560 1.8660 2.0362 2.0391 2.5481 2.5640 3.2912 3.3028 3.5820 3.5908 3.9873 3.9964 7.5168 7.5224 7.9678 7.9725 8.1894 8.1970 9.0108 9.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2533-0.3534 ( 4259 PWs) bands (ev): -9.6325 -9.6322 -8.6835 -8.6827 -7.9927 -7.9911 -7.6823 -7.6800 -3.3964 -3.3941 -1.7155 -1.7133 -0.6040 -0.6009 0.0421 0.0530 0.9349 0.9495 1.2332 1.2418 1.7820 1.7839 2.0893 2.0977 2.8200 2.8366 3.1183 3.1388 3.6185 3.6395 3.9470 3.9623 7.8700 7.8761 8.1967 8.2086 8.4529 8.4694 9.3344 9.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2533-0.1010 ( 4269 PWs) bands (ev): -9.7748 -9.7744 -8.4970 -8.4961 -7.9539 -7.9527 -7.6377 -7.6363 -3.6019 -3.6012 -1.9796 -1.9765 -0.4748 -0.4706 0.2041 0.2076 0.6573 0.6716 1.3053 1.3094 1.7937 1.8041 2.4828 2.4966 2.8990 2.9075 3.2616 3.2905 3.5152 3.5303 3.6850 3.7000 7.8694 7.8756 8.2796 8.2953 8.7376 8.7539 9.1618 9.1734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.7203 ev ! total energy = -104.44586450 Ry Harris-Foulkes estimate = -104.44586450 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.25349445 Ry hartree contribution = 15.05117138 Ry xc contribution = -30.42116307 Ry ewald contribution = -86.82237835 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SiS2.save init_run : 4.08s CPU 5.13s WALL ( 1 calls) electrons : 112.78s CPU 118.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 4.03s WALL ( 1 calls) potinit : 0.07s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 96.51s CPU 100.87s WALL ( 11 calls) sum_band : 14.94s CPU 16.02s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.09s WALL ( 11 calls) newd : 1.13s CPU 1.14s WALL ( 11 calls) mix_rho : 0.05s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.26s WALL ( 1656 calls) cegterg : 91.30s CPU 95.60s WALL ( 792 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.26s WALL ( 792 calls) addusdens : 0.30s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 72.69s CPU 77.70s WALL ( 2998 calls) s_psi : 5.54s CPU 5.55s WALL ( 2998 calls) g_psi : 0.09s CPU 0.11s WALL ( 2134 calls) cdiaghg : 10.40s CPU 9.63s WALL ( 2854 calls) cegterg:over : 2.24s CPU 2.23s WALL ( 2134 calls) cegterg:upda : 0.58s CPU 1.05s WALL ( 2134 calls) cegterg:last : 0.30s CPU 0.51s WALL ( 792 calls) Called by h_psi: h_psi:vloc : 65.83s CPU 70.09s WALL ( 2998 calls) h_psi:vnl : 6.83s CPU 7.52s WALL ( 2998 calls) add_vuspsi : 3.33s CPU 3.95s WALL ( 2998 calls) General routines calbec : 4.65s CPU 4.64s WALL ( 3790 calls) fft : 0.16s CPU 0.22s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 76.80s CPU 80.10s WALL ( 415388 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 69.13s CPU 54.68s WALL ( 415811 calls) PWSCF : 2m 1.53s CPU 2m14.93s WALL This run was terminated on: 12:56:35 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=