Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 137 70 20 3773 1360 216 Max 138 71 21 3776 1371 219 Sum 4957 2537 749 135877 49157 7827 bravais-lattice index = 14 lattice parameter (alat) = 12.4665 a.u. unit-cell volume = 998.3705 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 12.466522 celldm(2)= 1.000000 celldm(3)= 0.515295 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.515295 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.940637 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) Al 3.00 26.98150 Al( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2425796), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4851591), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7277387), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9703183), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2425796), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4851591), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7277387), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9703183), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2425796), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4851591), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7277387), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9703183), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2425796), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4851591), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7277387), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9703183), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2425796), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4851591), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7277387), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9703183), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2425796), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4851591), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7277387), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9703183), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 135877 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 49157 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 364, 80) NL pseudopotentials 0.94 Mb ( 182, 340) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3776) G-vector shells 0.01 Mb ( 1794) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 364, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.83 Mb ( 340, 2, 80) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 65.98301, renormalised to 66.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 4.8 total cpu time spent up to now is 25.0 secs total energy = -447.54400988 Ry Harris-Foulkes estimate = -447.67393946 Ry estimated scf accuracy < 0.20770787 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 3.6 total cpu time spent up to now is 34.1 secs total energy = -447.58530111 Ry Harris-Foulkes estimate = -447.64017885 Ry estimated scf accuracy < 0.09933472 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.8 total cpu time spent up to now is 41.9 secs total energy = -447.61046093 Ry Harris-Foulkes estimate = -447.61210158 Ry estimated scf accuracy < 0.00370179 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-06, avg # of iterations = 7.8 total cpu time spent up to now is 56.0 secs total energy = -447.61208748 Ry Harris-Foulkes estimate = -447.61221315 Ry estimated scf accuracy < 0.00033178 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 4.8 total cpu time spent up to now is 66.1 secs total energy = -447.61216338 Ry Harris-Foulkes estimate = -447.61220557 Ry estimated scf accuracy < 0.00007546 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 4.6 total cpu time spent up to now is 75.4 secs total energy = -447.61218494 Ry Harris-Foulkes estimate = -447.61218544 Ry estimated scf accuracy < 0.00000172 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 5.2 total cpu time spent up to now is 87.8 secs total energy = -447.61218637 Ry Harris-Foulkes estimate = -447.61218655 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-10, avg # of iterations = 4.5 total cpu time spent up to now is 97.1 secs total energy = -447.61218647 Ry Harris-Foulkes estimate = -447.61218648 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 5.0 total cpu time spent up to now is 108.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6175 PWs) bands (ev): -36.1082 -36.1082 -36.0845 -36.0845 -36.0845 -36.0845 -36.0804 -36.0804 -15.2370 -15.2370 -15.2264 -15.2264 -15.2035 -15.2035 -15.1139 -15.1139 -14.7888 -14.7888 -14.7628 -14.7628 -14.7518 -14.7518 -14.6294 -14.6294 -14.6098 -14.6098 -14.6036 -14.6036 -14.6032 -14.6032 -14.5955 -14.5955 0.8926 0.8926 3.3547 3.3547 4.2086 4.2086 4.2184 4.2184 5.2689 5.2689 6.7242 6.7242 7.7463 7.7463 7.7579 7.7579 8.0145 8.0145 10.8384 10.8384 10.8595 10.8595 11.1000 11.1000 11.5496 11.5496 11.5528 11.5528 12.3919 12.3919 12.3967 12.3967 12.8436 12.8436 12.8791 12.8791 12.8876 12.8876 12.9607 12.9607 13.8762 13.8762 13.9883 13.9883 13.9991 13.9991 14.7626 14.7626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2426 ( 6123 PWs) bands (ev): -36.1057 -36.1057 -36.0823 -36.0823 -36.0823 -36.0823 -36.0782 -36.0782 -15.2371 -15.2371 -15.2277 -15.2277 -15.2060 -15.2060 -15.1230 -15.1230 -14.7843 -14.7843 -14.7647 -14.7647 -14.7490 -14.7490 -14.6456 -14.6456 -14.6321 -14.6321 -14.6259 -14.6259 -14.6143 -14.6143 -14.6077 -14.6077 1.1009 1.1009 3.3841 3.3841 4.3572 4.3572 4.3663 4.3663 5.3447 5.3447 6.8330 6.8330 7.8279 7.8279 7.8370 7.8370 8.2135 8.2135 10.2423 10.2423 10.5261 10.5261 11.0077 11.0077 11.2375 11.2375 11.2385 11.2385 11.9202 11.9202 12.2349 12.2349 12.4710 12.4710 12.4775 12.4775 13.0009 13.0009 13.5873 13.5873 14.1371 14.1372 14.1490 14.1490 14.5927 14.5927 14.6070 14.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4852 ( 6143 PWs) bands (ev): -36.0998 -36.0998 -36.0768 -36.0768 -36.0768 -36.0768 -36.0728 -36.0728 -15.2404 -15.2404 -15.2335 -15.2335 -15.2151 -15.2151 -15.1503 -15.1503 -14.7767 -14.7767 -14.7747 -14.7747 -14.7470 -14.7470 -14.6966 -14.6966 -14.6780 -14.6780 -14.6731 -14.6731 -14.6479 -14.6479 -14.6036 -14.6036 1.6812 1.6812 3.4486 3.4486 4.7416 4.7416 4.7482 4.7482 5.5458 5.5458 7.1177 7.1177 8.0519 8.0519 8.0550 8.0550 8.6441 8.6441 8.7544 8.7544 9.9164 9.9164 10.4840 10.4840 10.4912 10.4912 11.0722 11.0722 11.1459 11.1459 11.4329 11.4329 12.8248 12.8248 12.8334 12.8334 13.3720 13.3720 13.4376 13.4376 13.4499 13.4499 14.0756 14.0756 14.5200 14.5200 14.8123 14.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7277 ( 6118 PWs) bands (ev): -36.0938 -36.0938 -36.0713 -36.0713 -36.0713 -36.0713 -36.0673 -36.0673 -15.2487 -15.2487 -15.2438 -15.2438 -15.2291 -15.2291 -15.1856 -15.1856 -14.7992 -14.7992 -14.7691 -14.7691 -14.7623 -14.7623 -14.7447 -14.7447 -14.7083 -14.7083 -14.6986 -14.6986 -14.6648 -14.6648 -14.5968 -14.5968 2.4633 2.4633 3.5042 3.5042 5.1762 5.1762 5.1776 5.1776 5.7822 5.7822 7.0919 7.0919 7.5064 7.5064 8.3785 8.3785 8.3792 8.3792 9.2972 9.2972 9.5746 9.5746 9.6965 9.6965 9.7099 9.7099 10.3172 10.3172 10.5235 10.5235 12.0361 12.0361 12.8023 12.8023 12.8151 12.8151 13.0070 13.0070 13.0226 13.0226 13.4860 13.4860 13.5557 13.5557 14.4195 14.4195 15.2548 15.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9703 ( 6110 PWs) bands (ev): -36.0914 -36.0914 -36.0690 -36.0690 -36.0690 -36.0690 -36.0651 -36.0651 -15.2538 -15.2538 -15.2496 -15.2496 -15.2366 -15.2366 -15.2026 -15.2026 -14.8105 -14.8105 -14.7752 -14.7752 -14.7686 -14.7686 -14.7629 -14.7629 -14.7169 -14.7169 -14.7000 -14.7000 -14.6678 -14.6678 -14.5938 -14.5938 2.9252 2.9252 3.5245 3.5245 5.3749 5.3749 5.3771 5.3771 5.8947 5.8947 6.4063 6.4063 7.6390 7.6390 8.6697 8.6697 8.6701 8.6701 9.1972 9.1972 9.2191 9.2191 9.2332 9.2332 9.8624 9.8624 10.0014 10.0014 10.3379 10.3379 12.4154 12.4154 12.6087 12.6087 12.6217 12.6217 12.9007 12.9007 12.9188 12.9188 13.2801 13.2801 13.4407 13.4407 13.9704 13.9704 14.9839 14.9839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0088 0.0088 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 6140 PWs) bands (ev): -36.1053 -36.1053 -36.0894 -36.0894 -36.0834 -36.0834 -36.0796 -36.0796 -15.2391 -15.2391 -15.2203 -15.2203 -15.1915 -15.1915 -15.1245 -15.1245 -14.7894 -14.7894 -14.7649 -14.7649 -14.7329 -14.7329 -14.6419 -14.6419 -14.6138 -14.6138 -14.6060 -14.6060 -14.6036 -14.6036 -14.5986 -14.5986 1.1112 1.1112 2.6631 2.6631 4.3678 4.3678 4.3705 4.3705 5.7965 5.7965 6.0522 6.0522 7.1025 7.1025 8.7134 8.7134 9.1999 9.1999 9.9003 9.9003 10.9725 10.9725 11.1665 11.1665 11.2914 11.2914 11.3441 11.3441 11.9419 11.9419 12.1474 12.1474 12.3633 12.3633 12.8060 12.8060 13.3257 13.3257 13.6357 13.6357 14.0285 14.0285 14.1782 14.1782 14.3059 14.3059 15.1438 15.1439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2426 ( 6146 PWs) bands (ev): -36.1028 -36.1028 -36.0871 -36.0871 -36.0811 -36.0811 -36.0774 -36.0774 -15.2396 -15.2396 -15.2218 -15.2218 -15.1946 -15.1946 -15.1326 -15.1326 -14.7861 -14.7861 -14.7640 -14.7640 -14.7320 -14.7320 -14.6484 -14.6484 -14.6366 -14.6366 -14.6271 -14.6271 -14.6215 -14.6215 -14.6146 -14.6146 1.3112 1.3112 2.7846 2.7846 4.4199 4.4199 4.4883 4.4883 5.8916 5.8916 6.1791 6.1791 7.2852 7.2852 8.7725 8.7725 9.2830 9.2830 9.9958 9.9958 10.3591 10.3591 10.5814 10.5814 11.0606 11.0606 11.2592 11.2592 11.4564 11.4564 11.8955 11.8955 12.4640 12.4640 12.9409 12.9409 12.9859 12.9859 13.2694 13.2694 14.1566 14.1566 14.4281 14.4281 14.5835 14.5835 14.7982 14.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4852 ( 6133 PWs) bands (ev): -36.0970 -36.0970 -36.0815 -36.0815 -36.0756 -36.0756 -36.0720 -36.0720 -15.2431 -15.2431 -15.2281 -15.2281 -15.2055 -15.2055 -15.1572 -15.1572 -14.7833 -14.7833 -14.7639 -14.7639 -14.7378 -14.7378 -14.6927 -14.6927 -14.6847 -14.6847 -14.6675 -14.6675 -14.6554 -14.6554 -14.6188 -14.6188 1.8655 1.8655 3.0798 3.0798 4.5716 4.5716 4.7754 4.7754 6.1444 6.1444 6.5633 6.5633 7.7716 7.7716 8.7751 8.7751 8.8843 8.8843 9.4091 9.4091 9.7692 9.7692 10.2299 10.2299 10.4388 10.4388 10.6162 10.6162 11.1260 11.1260 11.2104 11.2104 12.8360 12.8360 13.0300 13.0300 13.0477 13.0477 13.1021 13.1021 13.4145 13.4145 13.7058 13.7058 14.8744 14.8744 15.0218 15.0219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7277 ( 6133 PWs) bands (ev): -36.0911 -36.0911 -36.0759 -36.0759 -36.0702 -36.0702 -36.0666 -36.0666 -15.2512 -15.2512 -15.2392 -15.2392 -15.2219 -15.2219 -15.1893 -15.1893 -14.7969 -14.7969 -14.7676 -14.7676 -14.7611 -14.7611 -14.7361 -14.7361 -14.7198 -14.7198 -14.6860 -14.6860 -14.6706 -14.6706 -14.6125 -14.6125 2.6000 2.6000 3.3644 3.3644 4.8132 4.8132 5.0612 5.0612 6.4460 6.4460 7.1355 7.1355 7.3553 7.3553 8.3275 8.3275 8.7600 8.7600 8.9050 8.9050 9.7191 9.7191 9.7686 9.7686 9.9851 9.9851 10.4004 10.4004 10.4434 10.4434 11.1851 11.1851 12.7314 12.7314 12.8696 12.8696 12.9746 12.9746 13.1081 13.1081 13.4234 13.4234 13.5692 13.5692 14.1887 14.1887 15.1602 15.1602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.9703 ( 6180 PWs) bands (ev): -36.0886 -36.0886 -36.0736 -36.0736 -36.0679 -36.0679 -36.0643 -36.0643 -15.2562 -15.2562 -15.2456 -15.2456 -15.2306 -15.2306 -15.2051 -15.2051 -14.8066 -14.8066 -14.7759 -14.7759 -14.7733 -14.7733 -14.7499 -14.7499 -14.7272 -14.7272 -14.6884 -14.6884 -14.6720 -14.6720 -14.6095 -14.6095 3.0200 3.0200 3.4724 3.4724 4.9658 4.9658 5.1880 5.1880 6.5945 6.5945 6.6471 6.6471 7.5570 7.5570 8.2880 8.2880 8.7068 8.7068 8.9180 8.9180 9.3709 9.3709 9.5916 9.5916 10.0441 10.0441 10.1273 10.1273 10.1970 10.1970 11.3831 11.3831 12.6244 12.6244 12.8046 12.8046 12.8660 12.8660 12.9842 12.9842 13.4407 13.4407 13.6769 13.6769 13.8914 13.8914 15.2471 15.2476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6136 PWs) bands (ev): -36.0979 -36.0979 -36.0979 -36.0979 -36.0810 -36.0810 -36.0810 -36.0810 -15.2304 -15.2304 -15.2304 -15.2304 -15.1547 -15.1547 -15.1547 -15.1547 -14.7793 -14.7793 -14.7793 -14.7793 -14.6862 -14.6862 -14.6862 -14.6862 -14.6090 -14.6090 -14.6090 -14.6090 -14.6044 -14.6044 -14.6044 -14.6044 1.7378 1.7378 1.7378 1.7378 4.5796 4.5796 4.5796 4.5796 5.6166 5.6166 5.6166 5.6166 8.2536 8.2536 8.2536 8.2536 9.9862 9.9862 9.9862 9.9862 10.7272 10.7272 10.7272 10.7272 11.3604 11.3604 11.3604 11.3604 11.4240 11.4240 11.4240 11.4240 12.5055 12.5055 12.5055 12.5055 14.0588 14.0588 14.0588 14.0588 14.4288 14.4288 14.4288 14.4288 14.8556 14.8557 14.8558 14.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9456 0.9456 0.9456 0.9456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2426 ( 6154 PWs) bands (ev): -36.0955 -36.0955 -36.0955 -36.0955 -36.0787 -36.0787 -36.0787 -36.0787 -15.2321 -15.2321 -15.2305 -15.2305 -15.1607 -15.1607 -15.1599 -15.1599 -14.7773 -14.7773 -14.7763 -14.7763 -14.6881 -14.6881 -14.6860 -14.6860 -14.6317 -14.6317 -14.6304 -14.6304 -14.6255 -14.6255 -14.6219 -14.6219 1.9121 1.9121 1.9124 1.9124 4.6122 4.6122 4.6158 4.6158 5.7932 5.7932 5.7971 5.7971 8.3639 8.3639 8.3652 8.3652 9.9905 9.9905 9.9926 9.9926 10.5376 10.5376 10.5399 10.5399 10.8916 10.8916 10.8937 10.8937 11.1514 11.1514 11.1535 11.1535 12.5596 12.5596 12.5608 12.5608 13.5885 13.5885 13.5893 13.5893 13.8694 13.8694 13.8718 13.8718 15.1843 15.1843 15.1882 15.1882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2455 0.2455 0.2293 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4852 ( 6146 PWs) bands (ev): -36.0898 -36.0898 -36.0898 -36.0898 -36.0733 -36.0733 -36.0733 -36.0733 -15.2374 -15.2374 -15.2350 -15.2350 -15.1786 -15.1786 -15.1773 -15.1773 -14.7758 -14.7758 -14.7734 -14.7734 -14.7080 -14.7080 -14.7061 -14.7061 -14.6768 -14.6768 -14.6757 -14.6757 -14.6496 -14.6496 -14.6454 -14.6454 2.3832 2.3832 2.3837 2.3837 4.6988 4.6988 4.7035 4.7035 6.2866 6.2866 6.2923 6.2923 8.6038 8.6038 8.6070 8.6070 9.2070 9.2070 9.2100 9.2100 9.9906 9.9906 9.9948 9.9948 10.5477 10.5477 10.5480 10.5480 10.9227 10.9227 10.9284 10.9284 12.6920 12.6920 12.7003 12.7003 12.9790 12.9790 12.9919 12.9919 13.4849 13.4849 13.4856 13.4856 15.2720 15.2721 15.2761 15.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7277 ( 6150 PWs) bands (ev): -36.0840 -36.0840 -36.0840 -36.0840 -36.0678 -36.0678 -36.0678 -36.0678 -15.2466 -15.2466 -15.2448 -15.2448 -15.2028 -15.2028 -15.2019 -15.2019 -14.7856 -14.7856 -14.7829 -14.7829 -14.7441 -14.7441 -14.7440 -14.7440 -14.7036 -14.7036 -14.7035 -14.7035 -14.6476 -14.6476 -14.6460 -14.6460 2.9649 2.9649 2.9655 2.9655 4.8177 4.8177 4.8210 4.8210 6.9326 6.9326 6.9376 6.9376 7.8944 7.8944 7.8949 7.8949 8.8656 8.8656 8.8658 8.8658 9.8229 9.8229 9.8298 9.8298 10.2564 10.2564 10.2586 10.2586 10.5563 10.5563 10.5651 10.5651 12.5682 12.5682 12.5721 12.5721 13.0730 13.0730 13.0829 13.0829 13.5072 13.5072 13.5089 13.5089 14.5589 14.5589 14.5600 14.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1476 0.1476 0.1149 0.1149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.9703 ( 6148 PWs) bands (ev): -36.0816 -36.0816 -36.0816 -36.0816 -36.0656 -36.0656 -36.0656 -36.0656 -15.2512 -15.2512 -15.2512 -15.2512 -15.2146 -15.2146 -15.2146 -15.2146 -14.7929 -14.7929 -14.7929 -14.7929 -14.7589 -14.7589 -14.7589 -14.7589 -14.7083 -14.7083 -14.7083 -14.7083 -14.6444 -14.6444 -14.6444 -14.6444 3.2602 3.2602 3.2602 3.2602 4.9036 4.9036 4.9036 4.9036 7.2957 7.2957 7.2957 7.2957 7.3237 7.3237 7.3237 7.3237 8.9558 8.9558 8.9558 8.9558 9.6614 9.6614 9.6614 9.6614 10.0153 10.0153 10.0153 10.0153 10.4653 10.4653 10.4653 10.4653 12.6762 12.6762 12.6762 12.6762 12.9986 12.9986 12.9986 12.9986 13.6493 13.6493 13.6493 13.6493 14.2329 14.2329 14.2329 14.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6152 PWs) bands (ev): -36.1027 -36.1027 -36.0903 -36.0903 -36.0846 -36.0846 -36.0801 -36.0801 -15.2347 -15.2347 -15.2106 -15.2106 -15.1902 -15.1902 -15.1346 -15.1346 -14.7854 -14.7854 -14.7589 -14.7589 -14.7293 -14.7293 -14.6571 -14.6571 -14.6145 -14.6145 -14.6088 -14.6088 -14.6051 -14.6051 -14.5988 -14.5988 1.3208 1.3208 2.5655 2.5655 3.5580 3.5580 4.5044 4.5044 6.0714 6.0714 6.3541 6.3541 7.8273 7.8273 8.1367 8.1367 9.7995 9.7995 9.8323 9.8323 10.4494 10.4494 11.0923 11.0923 11.1088 11.1088 11.4966 11.4966 11.8292 11.8292 11.9674 11.9674 12.2293 12.2293 12.6555 12.6555 13.5655 13.5655 13.6560 13.6560 13.9951 13.9951 14.4222 14.4222 14.7841 14.7841 14.8715 14.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2426 ( 6137 PWs) bands (ev): -36.1003 -36.1003 -36.0880 -36.0880 -36.0823 -36.0823 -36.0779 -36.0779 -15.2354 -15.2354 -15.2126 -15.2126 -15.1934 -15.1934 -15.1418 -15.1418 -14.7822 -14.7822 -14.7571 -14.7571 -14.7288 -14.7288 -14.6590 -14.6590 -14.6380 -14.6380 -14.6307 -14.6307 -14.6254 -14.6254 -14.6157 -14.6157 1.5128 1.5128 2.6897 2.6897 3.6984 3.6984 4.5570 4.5570 6.2285 6.2285 6.4474 6.4474 7.9638 7.9638 8.2125 8.2125 9.7767 9.7767 9.9040 9.9040 10.4260 10.4260 10.5397 10.5397 10.6931 10.6931 11.1586 11.1586 11.2578 11.2578 11.9994 11.9994 12.2092 12.2092 12.6828 12.6828 12.6936 12.6936 13.7299 13.7299 14.2489 14.2489 14.4511 14.4511 14.7229 14.7229 14.7655 14.7655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4852 ( 6137 PWs) bands (ev): -36.0944 -36.0944 -36.0824 -36.0824 -36.0768 -36.0768 -36.0725 -36.0725 -15.2397 -15.2397 -15.2203 -15.2203 -15.2045 -15.2045 -15.1639 -15.1639 -14.7797 -14.7797 -14.7545 -14.7545 -14.7370 -14.7370 -14.6928 -14.6928 -14.6884 -14.6884 -14.6662 -14.6662 -14.6626 -14.6626 -14.6296 -14.6296 2.0412 2.0412 3.0008 3.0008 4.0686 4.0686 4.6917 4.6917 6.6777 6.6777 6.6943 6.6943 8.2827 8.2827 8.3920 8.3920 8.9501 8.9501 9.6630 9.6630 9.7815 9.7815 10.0550 10.0550 10.3636 10.3636 10.5013 10.5013 10.7242 10.7242 11.4780 11.4780 12.2663 12.2663 12.6121 12.6121 13.0135 13.0135 13.3884 13.3884 13.5493 13.5493 13.7275 13.7275 14.5151 14.5151 15.2779 15.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7277 ( 6144 PWs) bands (ev): -36.0886 -36.0886 -36.0768 -36.0768 -36.0713 -36.0713 -36.0670 -36.0670 -15.2485 -15.2485 -15.2330 -15.2330 -15.2212 -15.2212 -15.1933 -15.1933 -14.7917 -14.7917 -14.7642 -14.7642 -14.7569 -14.7569 -14.7360 -14.7360 -14.7251 -14.7251 -14.6849 -14.6849 -14.6734 -14.6734 -14.6252 -14.6252 2.7293 2.7293 3.3271 3.3271 4.5055 4.5055 4.8652 4.8652 6.9830 6.9830 7.3156 7.3156 7.5166 7.5166 8.5823 8.5823 8.5911 8.5911 8.8930 8.8930 9.3475 9.3475 9.6991 9.6991 10.0213 10.0213 10.2977 10.2977 10.5169 10.5169 10.9486 10.9486 12.3812 12.3812 12.8600 12.8600 13.0377 13.0377 13.1123 13.1123 13.4660 13.4660 13.5505 13.5505 13.9212 13.9212 15.0412 15.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.9703 ( 6154 PWs) bands (ev): -36.0862 -36.0862 -36.0745 -36.0745 -36.0690 -36.0690 -36.0648 -36.0648 -15.2537 -15.2537 -15.2400 -15.2400 -15.2300 -15.2300 -15.2078 -15.2078 -14.8009 -14.8009 -14.7774 -14.7774 -14.7669 -14.7669 -14.7498 -14.7498 -14.7309 -14.7309 -14.6878 -14.6878 -14.6732 -14.6732 -14.6224 -14.6224 3.1106 3.1106 3.4650 3.4650 4.7183 4.7183 4.9709 4.9709 6.8778 6.8778 7.1213 7.1213 7.8005 7.8005 8.2459 8.2459 8.8061 8.8061 8.8103 8.8103 8.8837 8.8837 9.6147 9.6147 9.9948 9.9948 10.1544 10.1544 10.2641 10.2641 10.8604 10.8604 12.4717 12.4717 12.8450 12.8450 13.0437 13.0437 13.0604 13.0604 13.4308 13.4308 13.6999 13.6999 13.7171 13.7171 14.6545 14.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6170 PWs) bands (ev): -36.0963 -36.0963 -36.0963 -36.0963 -36.0826 -36.0826 -36.0826 -36.0826 -15.2201 -15.2201 -15.2201 -15.2201 -15.1623 -15.1623 -15.1623 -15.1623 -14.7707 -14.7707 -14.7707 -14.7707 -14.6964 -14.6964 -14.6964 -14.6964 -14.6121 -14.6121 -14.6121 -14.6121 -14.6032 -14.6032 -14.6032 -14.6032 1.9055 1.9055 1.9055 1.9055 3.7972 3.7972 3.7972 3.7972 6.5307 6.5307 6.5307 6.5307 8.4397 8.4397 8.4397 8.4397 9.3103 9.3103 9.3103 9.3103 10.9774 10.9774 10.9774 10.9774 11.3512 11.3512 11.3512 11.3512 11.4264 11.4264 11.4264 11.4264 12.3536 12.3536 12.3536 12.3536 14.1365 14.1365 14.1365 14.1365 14.1798 14.1798 14.1798 14.1799 14.9746 14.9749 14.9751 14.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2426 ( 6160 PWs) bands (ev): -36.0939 -36.0939 -36.0939 -36.0939 -36.0803 -36.0803 -36.0803 -36.0803 -15.2223 -15.2223 -15.2209 -15.2209 -15.1677 -15.1677 -15.1669 -15.1669 -14.7682 -14.7682 -14.7674 -14.7674 -14.6973 -14.6973 -14.6961 -14.6961 -14.6351 -14.6351 -14.6350 -14.6350 -14.6231 -14.6231 -14.6215 -14.6215 2.0716 2.0716 2.0720 2.0720 3.9050 3.9050 3.9063 3.9063 6.6503 6.6503 6.6518 6.6518 8.5224 8.5224 8.5235 8.5235 9.3432 9.3432 9.3444 9.3444 10.5866 10.5866 10.5873 10.5873 10.9278 10.9278 10.9308 10.9308 11.5190 11.5190 11.5219 11.5219 12.0235 12.0235 12.0238 12.0238 13.5550 13.5550 13.5553 13.5553 14.1573 14.1573 14.1577 14.1577 14.9192 14.9192 14.9218 14.9218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4852 ( 6132 PWs) bands (ev): -36.0882 -36.0882 -36.0882 -36.0882 -36.0748 -36.0748 -36.0748 -36.0748 -15.2290 -15.2290 -15.2269 -15.2269 -15.1840 -15.1840 -15.1827 -15.1827 -14.7660 -14.7660 -14.7639 -14.7639 -14.7119 -14.7119 -14.7106 -14.7106 -14.6830 -14.6830 -14.6829 -14.6829 -14.6508 -14.6508 -14.6483 -14.6483 2.5173 2.5173 2.5179 2.5179 4.1803 4.1803 4.1825 4.1825 6.9950 6.9950 6.9980 6.9980 8.6601 8.6601 8.6628 8.6628 9.2408 9.2408 9.2472 9.2472 9.5800 9.5800 9.5832 9.5832 10.3006 10.3006 10.3022 10.3022 11.2681 11.2681 11.2738 11.2738 12.1240 12.1240 12.1260 12.1260 13.2323 13.2323 13.2333 13.2333 13.5289 13.5289 13.5311 13.5311 14.9962 14.9962 14.9972 14.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7277 ( 6146 PWs) bands (ev): -36.0825 -36.0825 -36.0825 -36.0825 -36.0694 -36.0694 -36.0694 -36.0694 -15.2399 -15.2399 -15.2384 -15.2384 -15.2065 -15.2065 -15.2056 -15.2056 -14.7772 -14.7772 -14.7749 -14.7749 -14.7450 -14.7450 -14.7448 -14.7448 -14.7092 -14.7092 -14.7088 -14.7088 -14.6526 -14.6526 -14.6516 -14.6516 3.0578 3.0578 3.0584 3.0584 4.4964 4.4964 4.4983 4.4983 7.4785 7.4785 7.4817 7.4817 8.0550 8.0550 8.0556 8.0556 8.8815 8.8815 8.8832 8.8832 9.4858 9.4858 9.4879 9.4879 9.7750 9.7750 9.7774 9.7774 10.7375 10.7375 10.7426 10.7426 12.4118 12.4118 12.4123 12.4123 13.2469 13.2469 13.2511 13.2511 13.4268 13.4268 13.4294 13.4294 14.3271 14.3271 14.3277 14.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.9703 ( 6100 PWs) bands (ev): -36.0801 -36.0801 -36.0801 -36.0801 -36.0671 -36.0671 -36.0671 -36.0671 -15.2453 -15.2453 -15.2453 -15.2453 -15.2175 -15.2175 -15.2175 -15.2175 -14.7858 -14.7858 -14.7858 -14.7858 -14.7598 -14.7598 -14.7598 -14.7598 -14.7118 -14.7118 -14.7118 -14.7118 -14.6502 -14.6502 -14.6502 -14.6502 3.3265 3.3265 3.3265 3.3265 4.6598 4.6598 4.6598 4.6598 7.5137 7.5137 7.5137 7.5137 7.8306 7.8306 7.8306 7.8306 8.9497 8.9497 8.9497 8.9497 9.0903 9.0903 9.0903 9.0903 10.0233 10.0233 10.0233 10.0233 10.2518 10.2518 10.2518 10.2518 12.5672 12.5672 12.5672 12.5672 13.2284 13.2284 13.2284 13.2284 13.5733 13.5733 13.5733 13.5733 14.0561 14.0561 14.0561 14.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1569 0.1569 0.1569 0.1569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6176 PWs) bands (ev): -36.0942 -36.0942 -36.0942 -36.0942 -36.0847 -36.0847 -36.0847 -36.0847 -15.2053 -15.2053 -15.2053 -15.2053 -15.1744 -15.1744 -15.1744 -15.1744 -14.7580 -14.7580 -14.7580 -14.7580 -14.7110 -14.7110 -14.7110 -14.7110 -14.6131 -14.6131 -14.6131 -14.6131 -14.6037 -14.6037 -14.6037 -14.6037 2.1672 2.1672 2.1672 2.1672 3.2099 3.2099 3.2099 3.2099 7.2933 7.2933 7.2933 7.2933 8.5506 8.5506 8.5506 8.5506 8.9991 8.9991 8.9991 8.9991 10.3176 10.3176 10.3176 10.3176 11.5156 11.5156 11.5156 11.5156 11.7084 11.7084 11.7084 11.7084 12.1828 12.1828 12.1828 12.1828 14.3264 14.3264 14.3264 14.3264 14.4933 14.4933 14.4933 14.4934 14.6731 14.6731 14.6731 14.6731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2426 ( 6152 PWs) bands (ev): -36.0919 -36.0919 -36.0919 -36.0919 -36.0824 -36.0824 -36.0824 -36.0824 -15.2077 -15.2077 -15.2077 -15.2077 -15.1785 -15.1785 -15.1785 -15.1785 -14.7542 -14.7542 -14.7542 -14.7542 -14.7118 -14.7118 -14.7118 -14.7118 -14.6363 -14.6363 -14.6363 -14.6363 -14.6228 -14.6228 -14.6228 -14.6228 2.3175 2.3175 2.3175 2.3175 3.3533 3.3533 3.3533 3.3533 7.4372 7.4372 7.4372 7.4372 8.5488 8.5488 8.5488 8.5488 9.0031 9.0031 9.0031 9.0031 10.4873 10.4873 10.4873 10.4873 10.6436 10.6436 10.6436 10.6436 11.4680 11.4680 11.4680 11.4680 12.3044 12.3044 12.3044 12.3044 13.3687 13.3687 13.3687 13.3687 14.1035 14.1035 14.1035 14.1035 15.2276 15.2276 15.2276 15.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4852 ( 6152 PWs) bands (ev): -36.0862 -36.0862 -36.0862 -36.0862 -36.0769 -36.0769 -36.0769 -36.0769 -15.2163 -15.2163 -15.2163 -15.2163 -15.1923 -15.1923 -15.1923 -15.1923 -14.7473 -14.7473 -14.7473 -14.7473 -14.7264 -14.7264 -14.7264 -14.7264 -14.6864 -14.6864 -14.6864 -14.6864 -14.6521 -14.6521 -14.6521 -14.6521 2.7143 2.7143 2.7143 2.7143 3.7364 3.7364 3.7364 3.7364 7.8511 7.8511 7.8511 7.8511 8.4698 8.4698 8.4698 8.4698 9.0033 9.0033 9.0033 9.0033 9.6254 9.6254 9.6254 9.6254 10.0665 10.0665 10.0665 10.0665 11.0655 11.0655 11.0655 11.0655 12.3007 12.3007 12.3007 12.3007 12.8789 12.8789 12.8789 12.8789 13.6674 13.6674 13.6674 13.6674 15.4058 15.4058 15.4059 15.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7277 ( 6104 PWs) bands (ev): -36.0805 -36.0805 -36.0805 -36.0805 -36.0713 -36.0713 -36.0713 -36.0713 -15.2299 -15.2299 -15.2299 -15.2299 -15.2122 -15.2122 -15.2122 -15.2122 -14.7580 -14.7580 -14.7580 -14.7580 -14.7554 -14.7554 -14.7554 -14.7554 -14.7143 -14.7143 -14.7143 -14.7143 -14.6574 -14.6574 -14.6574 -14.6574 3.1826 3.1826 3.1826 3.1826 4.2009 4.2009 4.2009 4.2009 8.1162 8.1162 8.1162 8.1162 8.4430 8.4430 8.4430 8.4430 8.9890 8.9890 8.9890 8.9890 9.0433 9.0433 9.0433 9.0433 9.0536 9.0536 9.0536 9.0536 10.8084 10.8084 10.8084 10.8084 12.1883 12.1883 12.1883 12.1883 13.3455 13.3455 13.3455 13.3455 13.4699 13.4699 13.4699 13.4699 14.4232 14.4232 14.4232 14.4232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.9703 ( 6128 PWs) bands (ev): -36.0782 -36.0782 -36.0782 -36.0782 -36.0690 -36.0690 -36.0690 -36.0690 -15.2373 -15.2373 -15.2373 -15.2373 -15.2227 -15.2227 -15.2227 -15.2227 -14.7712 -14.7712 -14.7712 -14.7712 -14.7683 -14.7683 -14.7683 -14.7683 -14.7154 -14.7154 -14.7154 -14.7154 -14.6563 -14.6563 -14.6563 -14.6563 3.4102 3.4102 3.4102 3.4102 4.4344 4.4344 4.4344 4.4344 7.8412 7.8412 7.8412 7.8412 8.5481 8.5481 8.5481 8.5481 8.9241 8.9241 8.9241 8.9241 8.9410 8.9410 8.9410 8.9410 8.9793 8.9793 8.9793 8.9793 10.3308 10.3308 10.3308 10.3308 12.4338 12.4338 12.4338 12.4338 13.4298 13.4298 13.4298 13.4298 13.5344 13.5344 13.5344 13.5344 14.0787 14.0787 14.0787 14.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5443 ev ! total energy = -447.61218648 Ry Harris-Foulkes estimate = -447.61218648 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.27834383 Ry hartree contribution = 93.22720906 Ry xc contribution = -101.50144570 Ry ewald contribution = -312.05940705 Ry smearing contrib. (-TS) = -0.00019896 Ry convergence has been achieved in 9 iterations Writing output data file Sc2AlSi2.save init_run : 3.64s CPU 3.87s WALL ( 1 calls) electrons : 98.89s CPU 101.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.05s CPU 3.15s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 84.66s CPU 85.77s WALL ( 10 calls) sum_band : 12.23s CPU 13.15s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.08s WALL ( 10 calls) newd : 2.00s CPU 2.89s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.35s WALL ( 630 calls) cegterg : 79.24s CPU 80.20s WALL ( 300 calls) Called by sum_band: sum_band:bec : 3.38s CPU 3.39s WALL ( 300 calls) addusdens : 1.06s CPU 1.93s WALL ( 10 calls) Called by *egterg: h_psi : 44.45s CPU 44.96s WALL ( 1731 calls) s_psi : 5.92s CPU 6.02s WALL ( 1731 calls) g_psi : 0.08s CPU 0.11s WALL ( 1401 calls) cdiaghg : 22.72s CPU 23.06s WALL ( 1671 calls) cegterg:over : 3.11s CPU 3.15s WALL ( 1401 calls) cegterg:upda : 3.02s CPU 2.93s WALL ( 1401 calls) cegterg:last : 0.73s CPU 0.75s WALL ( 301 calls) cdiaghg:chol : 1.28s CPU 1.35s WALL ( 1671 calls) cdiaghg:inve : 0.96s CPU 1.00s WALL ( 1671 calls) cdiaghg:para : 1.85s CPU 1.77s WALL ( 3342 calls) Called by h_psi: h_psi:vloc : 31.71s CPU 32.40s WALL ( 1731 calls) h_psi:vnl : 12.55s CPU 12.40s WALL ( 1731 calls) add_vuspsi : 6.97s CPU 6.84s WALL ( 1731 calls) General routines calbec : 7.32s CPU 7.31s WALL ( 2031 calls) fft : 0.24s CPU 0.25s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 33.39s CPU 34.12s WALL ( 350708 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 12.72s CPU 13.04s WALL ( 351092 calls) PWSCF : 1m47.50s CPU 1m52.35s WALL This run was terminated on: 19:41:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=