Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:54 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 168 49 15 5208 835 137 Max 169 50 16 5210 852 139 Sum 6049 1789 553 187503 30325 4989 bravais-lattice index = 14 lattice parameter (alat) = 10.8584 a.u. unit-cell volume = 676.4404 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.858366 celldm(2)= 1.000000 celldm(3)= 0.528368 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 0.528368 ) 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 1.892622 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 B 3.00 10.81100 B( 1.00) V 13.00 50.94150 V( 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 0.2365777), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4731555), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7097332), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9463109), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2365777), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4731555), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7097332), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9463109), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2365777), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4731555), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7097332), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9463109), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2365777), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4731555), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7097332), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9463109), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2365777), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4731555), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7097332), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9463109), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2365777), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4731555), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7097332), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9463109), 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: 187503 G-vectors FFT dimensions: ( 90, 90, 48) Smooth grid: 30325 G-vectors FFT dimensions: ( 48, 48, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 228, 108) NL pseudopotentials 0.45 Mb ( 114, 260) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5210) G-vector shells 0.02 Mb ( 2255) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 228, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.86 Mb ( 260, 2, 108) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.99342, renormalised to 90.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 11.6 secs total energy = -897.88994008 Ry Harris-Foulkes estimate = -899.37387100 Ry estimated scf accuracy < 1.85617409 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 4.7 total cpu time spent up to now is 24.9 secs total energy = -896.75142403 Ry Harris-Foulkes estimate = -900.66208921 Ry estimated scf accuracy < 12.74728885 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 5.2 total cpu time spent up to now is 39.0 secs total energy = -897.87997669 Ry Harris-Foulkes estimate = -900.33047655 Ry estimated scf accuracy < 20.19351352 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 4.6 total cpu time spent up to now is 47.5 secs total energy = -898.97326715 Ry Harris-Foulkes estimate = -898.99269970 Ry estimated scf accuracy < 0.12175533 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 7.2 total cpu time spent up to now is 60.9 secs total energy = -898.99026422 Ry Harris-Foulkes estimate = -898.99448324 Ry estimated scf accuracy < 0.01812660 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 6.3 total cpu time spent up to now is 71.4 secs total energy = -898.99198312 Ry Harris-Foulkes estimate = -898.99241905 Ry estimated scf accuracy < 0.00152720 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 6.7 total cpu time spent up to now is 85.4 secs total energy = -898.99251877 Ry Harris-Foulkes estimate = -898.99264062 Ry estimated scf accuracy < 0.00053507 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 2.9 total cpu time spent up to now is 92.4 secs total energy = -898.99255066 Ry Harris-Foulkes estimate = -898.99256164 Ry estimated scf accuracy < 0.00006083 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-08, avg # of iterations = 4.2 total cpu time spent up to now is 102.1 secs total energy = -898.99257048 Ry Harris-Foulkes estimate = -898.99257374 Ry estimated scf accuracy < 0.00001426 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.8 total cpu time spent up to now is 108.9 secs total energy = -898.99257120 Ry Harris-Foulkes estimate = -898.99257155 Ry estimated scf accuracy < 0.00000270 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 3.7 total cpu time spent up to now is 117.3 secs total energy = -898.99257158 Ry Harris-Foulkes estimate = -898.99257164 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 4.5 total cpu time spent up to now is 127.5 secs total energy = -898.99257168 Ry Harris-Foulkes estimate = -898.99257169 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 2.4 total cpu time spent up to now is 134.0 secs total energy = -898.99257168 Ry Harris-Foulkes estimate = -898.99257168 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 3.5 total cpu time spent up to now is 142.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3817 PWs) bands (ev): -47.5739 -47.5739 -47.4868 -47.4868 -47.4795 -47.4795 -47.4795 -47.4795 -47.3717 -47.3717 -47.3132 -47.3132 -22.0065 -22.0065 -21.9585 -21.9585 -21.9352 -21.9352 -21.9023 -21.9023 -21.8035 -21.8035 -21.6374 -21.6374 -21.2097 -21.2097 -21.1762 -21.1762 -21.1680 -21.1680 -21.1033 -21.1033 -21.0787 -21.0787 -21.0415 -21.0415 -21.0399 -21.0399 -20.9544 -20.9544 -20.9128 -20.9128 -20.8379 -20.8379 -20.6896 -20.6896 -20.6770 -20.6770 5.3900 5.3900 7.2372 7.2372 9.8388 9.8388 9.8477 9.8477 11.7035 11.7035 12.1413 12.1413 12.9949 12.9949 12.9998 12.9998 13.0008 13.0008 13.7802 13.7802 13.8022 13.8022 13.8492 13.8492 14.8188 14.8188 14.8216 14.8216 14.8468 14.8468 15.4541 15.4541 15.7251 15.7251 15.7389 15.7389 15.9352 15.9352 15.9448 15.9448 16.6208 16.6208 16.8982 16.8982 16.9789 16.9789 17.0037 17.0037 17.8646 17.8646 17.9531 17.9531 18.2364 18.2364 18.2764 18.2764 18.2890 18.2890 18.2964 18.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2366 ( 3797 PWs) bands (ev): -47.5652 -47.5652 -47.4847 -47.4847 -47.4774 -47.4774 -47.4774 -47.4774 -47.3697 -47.3697 -47.3181 -47.3181 -21.9953 -21.9953 -21.9546 -21.9546 -21.9422 -21.9422 -21.9196 -21.9196 -21.8177 -21.8177 -21.6558 -21.6558 -21.2106 -21.2106 -21.2054 -21.2054 -21.1919 -21.1919 -21.1263 -21.1263 -21.0657 -21.0657 -21.0611 -21.0611 -21.0081 -21.0081 -20.9775 -20.9775 -20.8729 -20.8729 -20.8206 -20.8206 -20.7113 -20.7113 -20.7048 -20.7048 5.6234 5.6234 7.2947 7.2947 10.0240 10.0240 10.0325 10.0325 11.8485 11.8485 12.1557 12.1557 13.0073 13.0073 13.0765 13.0765 13.0784 13.0784 13.6836 13.6836 13.7090 13.7090 13.8822 13.8822 14.5840 14.5840 14.5872 14.5872 14.8805 14.8805 14.9951 14.9951 15.2248 15.2248 15.4784 15.4784 15.4865 15.4865 16.1334 16.1334 17.1365 17.1365 17.2782 17.2782 17.2957 17.2957 17.4701 17.4701 17.5181 17.5181 17.5208 17.5208 18.0611 18.0611 18.3452 18.3452 18.4762 18.4762 18.5092 18.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4732 ( 3773 PWs) bands (ev): -47.5422 -47.5422 -47.4796 -47.4796 -47.4722 -47.4722 -47.4722 -47.4722 -47.3648 -47.3648 -47.3317 -47.3317 -21.9658 -21.9658 -21.9654 -21.9654 -21.9626 -21.9626 -21.9441 -21.9441 -21.8572 -21.8572 -21.7029 -21.7029 -21.2825 -21.2825 -21.2279 -21.2279 -21.1923 -21.1923 -21.1353 -21.1353 -21.0683 -21.0683 -21.0451 -21.0451 -21.0045 -21.0045 -20.9969 -20.9969 -20.8233 -20.8233 -20.8115 -20.8115 -20.7698 -20.7698 -20.7466 -20.7466 6.2745 6.2745 7.4138 7.4138 10.5081 10.5081 10.5159 10.5159 11.9058 11.9058 12.2674 12.2674 12.8180 12.8180 13.0459 13.0459 13.1883 13.1883 13.1959 13.1959 13.5247 13.5247 14.0801 14.0801 14.1467 14.1467 14.1505 14.1505 14.6179 14.6179 15.1352 15.1352 15.1410 15.1410 15.3838 15.3838 15.4683 15.4683 15.6303 15.6303 16.8070 16.8070 16.8402 16.8402 17.2284 17.2284 17.2551 17.2551 17.9895 17.9895 18.0482 18.0482 18.1818 18.1818 18.3434 18.3434 18.3467 18.3467 18.5018 18.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7097 ( 3772 PWs) bands (ev): -47.5152 -47.5152 -47.4745 -47.4745 -47.4671 -47.4671 -47.4671 -47.4671 -47.3600 -47.3600 -47.3493 -47.3493 -22.0074 -22.0074 -21.9908 -21.9908 -21.9411 -21.9411 -21.9250 -21.9250 -21.9006 -21.9006 -21.7651 -21.7651 -21.3357 -21.3357 -21.2422 -21.2422 -21.1691 -21.1691 -21.1217 -21.1217 -21.0713 -21.0713 -21.0197 -21.0197 -21.0158 -21.0158 -21.0008 -21.0008 -20.8920 -20.8920 -20.8564 -20.8564 -20.7847 -20.7847 -20.7208 -20.7208 7.1635 7.1635 7.5042 7.5042 11.0628 11.0628 11.0905 11.0905 11.1004 11.1004 12.4985 12.4985 12.5083 12.5083 12.8303 12.8303 12.9909 12.9909 12.9911 12.9911 13.3680 13.3680 14.0545 14.0545 14.0617 14.0617 14.0864 14.0864 14.8594 14.8594 14.8658 14.8658 14.9510 14.9510 15.7740 15.7740 15.9158 15.9158 16.2697 16.2697 16.4259 16.4259 16.4576 16.4576 16.7489 16.7489 16.7776 16.7776 17.3446 17.3446 17.4587 17.4587 18.4281 18.4281 18.5853 18.5853 18.6546 18.6547 18.6974 18.7036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0323 0.0323 0.0032 0.0032 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 0.0000-0.9463 ( 3732 PWs) bands (ev): -47.5019 -47.5019 -47.4724 -47.4724 -47.4650 -47.4650 -47.4650 -47.4650 -47.3586 -47.3586 -47.3580 -47.3580 -22.0263 -22.0263 -22.0024 -22.0024 -21.9413 -21.9413 -21.9243 -21.9243 -21.8884 -21.8884 -21.8078 -21.8078 -21.3541 -21.3541 -21.2410 -21.2410 -21.1553 -21.1553 -21.1095 -21.1095 -21.0612 -21.0612 -21.0282 -21.0282 -21.0135 -21.0135 -20.9751 -20.9751 -20.9418 -20.9418 -20.9149 -20.9149 -20.7742 -20.7742 -20.7073 -20.7073 7.5333 7.5333 7.7137 7.7137 10.4588 10.4588 11.4043 11.4043 11.4198 11.4198 12.3345 12.3345 12.3643 12.3643 12.7571 12.7571 12.7677 12.7677 13.2116 13.2116 13.2227 13.2227 14.0209 14.0209 14.1216 14.1216 14.1378 14.1378 14.7345 14.7345 14.7431 14.7431 15.1652 15.1652 16.2778 16.2778 16.3385 16.3385 16.3706 16.3706 16.3869 16.3869 16.5204 16.5204 16.5500 16.5500 16.7019 16.7019 16.7496 16.7496 16.8530 16.8530 18.6053 18.6053 18.6903 18.6903 18.6926 18.6926 18.7143 18.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9535 0.9535 0.6600 0.6600 0.3685 0.3685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 3808 PWs) bands (ev): -47.5636 -47.5636 -47.5019 -47.5019 -47.4823 -47.4823 -47.4801 -47.4801 -47.3580 -47.3580 -47.3188 -47.3188 -21.9945 -21.9945 -21.9659 -21.9659 -21.9337 -21.9337 -21.9136 -21.9136 -21.7763 -21.7763 -21.6584 -21.6584 -21.2011 -21.2011 -21.1732 -21.1732 -21.1541 -21.1541 -21.1160 -21.1160 -21.1064 -21.1064 -21.0642 -21.0642 -21.0250 -21.0250 -20.9796 -20.9796 -20.8629 -20.8629 -20.7998 -20.7998 -20.7151 -20.7151 -20.6933 -20.6933 5.6256 5.6256 6.9398 6.9398 9.8670 9.8670 9.9759 9.9759 11.2812 11.2812 11.4639 11.4639 12.9884 12.9884 13.1609 13.1609 13.4900 13.4900 13.9136 13.9136 13.9476 13.9476 14.6008 14.6008 14.6388 14.6388 14.7574 14.7574 15.0164 15.0164 15.0794 15.0794 15.1111 15.1111 15.8940 15.8940 16.4337 16.4337 16.4891 16.4891 16.6153 16.6153 16.6817 16.6817 16.8634 16.8634 17.2465 17.2465 17.6308 17.6308 17.6458 17.6458 17.9704 17.9704 18.2497 18.2497 18.4362 18.4362 18.4794 18.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0184 0.0184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2366 ( 3797 PWs) bands (ev): -47.5555 -47.5555 -47.4984 -47.4984 -47.4798 -47.4798 -47.4779 -47.4779 -47.3578 -47.3578 -47.3231 -47.3231 -21.9875 -21.9875 -21.9672 -21.9672 -21.9377 -21.9377 -21.9257 -21.9257 -21.7904 -21.7904 -21.6755 -21.6755 -21.2158 -21.2158 -21.2021 -21.2021 -21.1613 -21.1613 -21.1297 -21.1297 -21.0965 -21.0965 -21.0619 -21.0619 -21.0166 -21.0166 -20.9797 -20.9797 -20.8653 -20.8653 -20.7855 -20.7855 -20.7426 -20.7426 -20.7008 -20.7008 5.8475 5.8475 7.0499 7.0499 9.9640 9.9640 10.1351 10.1351 11.4919 11.4919 11.5239 11.5239 13.0559 13.0559 13.2152 13.2152 13.5401 13.5401 13.8104 13.8104 13.8546 13.8546 14.3951 14.3951 14.5540 14.5540 14.6186 14.6186 14.6982 14.6982 14.9464 14.9464 15.0545 15.0545 15.6921 15.6921 15.8630 15.8630 16.0268 16.0268 16.7908 16.7908 17.0898 17.0898 17.2717 17.2717 17.4338 17.4338 17.5428 17.5428 17.7121 17.7121 17.8736 17.8736 18.0036 18.0036 18.2861 18.2861 18.5951 18.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4732 ( 3791 PWs) bands (ev): -47.5343 -47.5343 -47.4899 -47.4899 -47.4735 -47.4735 -47.4725 -47.4725 -47.3576 -47.3576 -47.3350 -47.3350 -21.9770 -21.9770 -21.9712 -21.9712 -21.9585 -21.9585 -21.9395 -21.9395 -21.8313 -21.8313 -21.7215 -21.7215 -21.2734 -21.2734 -21.2190 -21.2190 -21.1798 -21.1798 -21.1344 -21.1344 -21.0842 -21.0842 -21.0615 -21.0615 -21.0133 -21.0133 -20.9767 -20.9767 -20.8586 -20.8586 -20.8187 -20.8187 -20.7553 -20.7553 -20.7285 -20.7285 6.4610 6.4610 7.3040 7.3040 10.2321 10.2321 10.4717 10.4717 11.6860 11.6860 12.0781 12.0781 12.7294 12.7294 13.1827 13.1827 13.3462 13.3462 13.5371 13.5371 13.5828 13.5828 14.0948 14.0948 14.2805 14.2805 14.5010 14.5010 14.6047 14.6047 14.8669 14.8669 15.2702 15.2702 15.3508 15.3508 15.5556 15.5556 15.6063 15.6063 16.3797 16.3797 16.7866 16.7866 17.1183 17.1183 17.2327 17.2327 18.0005 18.0005 18.0181 18.0181 18.2452 18.2452 18.2588 18.2588 18.3242 18.3242 18.4708 18.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4993 0.4993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7097 ( 3789 PWs) bands (ev): -47.5100 -47.5100 -47.4819 -47.4819 -47.4669 -47.4669 -47.4663 -47.4663 -47.3579 -47.3579 -47.3504 -47.3504 -22.0010 -22.0010 -21.9870 -21.9870 -21.9478 -21.9478 -21.9342 -21.9342 -21.8820 -21.8820 -21.7838 -21.7838 -21.3161 -21.3161 -21.2310 -21.2310 -21.1767 -21.1767 -21.1245 -21.1245 -21.0859 -21.0859 -21.0491 -21.0491 -21.0021 -21.0021 -20.9823 -20.9823 -20.9098 -20.9098 -20.8166 -20.8166 -20.8036 -20.8036 -20.7270 -20.7270 7.2754 7.2754 7.5321 7.5321 10.6543 10.6543 10.6667 10.6667 11.4467 11.4467 12.3810 12.3810 12.4945 12.4945 12.7226 12.7226 13.1980 13.1980 13.3781 13.3781 13.6141 13.6141 13.8654 13.8654 14.0975 14.0975 14.2523 14.2523 14.7207 14.7207 14.9880 14.9880 15.0321 15.0321 15.5264 15.5264 15.5776 15.5776 15.9598 15.9598 16.1091 16.1091 16.1732 16.1732 17.0932 17.0932 17.1632 17.1632 17.8225 17.8225 17.9542 17.9542 18.4519 18.4519 18.5459 18.5459 18.6203 18.6203 18.6775 18.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.9463 ( 3784 PWs) bands (ev): -47.4984 -47.4984 -47.4787 -47.4787 -47.4642 -47.4642 -47.4631 -47.4631 -47.3586 -47.3586 -47.3581 -47.3581 -22.0148 -22.0148 -21.9933 -21.9933 -21.9503 -21.9503 -21.9117 -21.9117 -21.9045 -21.9045 -21.8244 -21.8244 -21.3311 -21.3311 -21.2317 -21.2317 -21.1711 -21.1711 -21.1158 -21.1158 -21.0789 -21.0789 -21.0445 -21.0445 -21.0109 -21.0109 -20.9789 -20.9789 -20.9292 -20.9292 -20.8532 -20.8532 -20.7956 -20.7956 -20.7270 -20.7270 7.6161 7.6161 7.7497 7.7497 10.6607 10.6607 10.9709 10.9709 10.9882 10.9882 12.0612 12.0612 12.7745 12.7745 12.7981 12.7981 12.9690 12.9690 13.3226 13.3226 13.6981 13.6981 13.9251 13.9251 14.1198 14.1198 14.1579 14.1579 14.4957 14.4957 14.8702 14.8702 15.1851 15.1851 15.6768 15.6768 15.7041 15.7041 15.8132 15.8132 15.8205 15.8205 16.5326 16.5326 17.2922 17.2922 17.3351 17.3351 17.4334 17.4334 17.6426 17.6426 18.5999 18.6000 18.6486 18.6491 18.7515 18.7603 18.7608 18.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3796 PWs) bands (ev): -47.5359 -47.5359 -47.5359 -47.5359 -47.4813 -47.4813 -47.4813 -47.4813 -47.3351 -47.3351 -47.3351 -47.3351 -21.9714 -21.9714 -21.9714 -21.9714 -21.9359 -21.9359 -21.9359 -21.9359 -21.7134 -21.7134 -21.7134 -21.7134 -21.1765 -21.1765 -21.1765 -21.1765 -21.1469 -21.1469 -21.1469 -21.1469 -21.0956 -21.0956 -21.0956 -21.0956 -21.0075 -21.0075 -21.0075 -21.0075 -20.7814 -20.7814 -20.7814 -20.7814 -20.7381 -20.7381 -20.7381 -20.7381 6.2445 6.2445 6.2445 6.2445 10.1641 10.1641 10.1641 10.1641 10.7752 10.7752 10.7752 10.7752 13.3307 13.3307 13.3307 13.3307 14.0107 14.0107 14.0107 14.0107 14.2351 14.2351 14.2351 14.2351 14.3747 14.3747 14.3747 14.3747 15.2043 15.2043 15.2043 15.2043 15.7776 15.7776 15.7776 15.7776 16.0944 16.0944 16.0944 16.0944 16.9435 16.9435 16.9435 16.9435 17.4162 17.4162 17.4162 17.4162 17.4685 17.4685 17.4685 17.4685 17.8444 17.8444 17.8444 17.8444 18.3175 18.3175 18.3175 18.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2366 ( 3810 PWs) bands (ev): -47.5296 -47.5296 -47.5296 -47.5296 -47.4790 -47.4790 -47.4790 -47.4790 -47.3376 -47.3376 -47.3376 -47.3376 -21.9742 -21.9742 -21.9729 -21.9729 -21.9403 -21.9403 -21.9383 -21.9383 -21.7345 -21.7345 -21.7225 -21.7225 -21.2081 -21.2081 -21.2065 -21.2065 -21.1438 -21.1438 -21.1162 -21.1162 -21.1012 -21.1012 -21.0933 -21.0933 -21.0228 -21.0228 -20.9937 -20.9937 -20.8191 -20.8191 -20.8029 -20.8029 -20.7352 -20.7352 -20.7170 -20.7170 6.4281 6.4281 6.4283 6.4283 10.1779 10.1779 10.1783 10.1783 11.0171 11.0171 11.0178 11.0178 13.3738 13.3738 13.3762 13.3762 13.9790 13.9790 13.9818 13.9818 14.0718 14.0718 14.0732 14.0732 14.3216 14.3216 14.3253 14.3253 15.1448 15.1448 15.1460 15.1460 15.3968 15.3968 15.3979 15.3979 15.9127 15.9127 15.9151 15.9151 16.8333 16.8333 16.8537 16.8537 17.4061 17.4061 17.4265 17.4265 17.5449 17.5449 17.5487 17.5487 17.8316 17.8316 17.8339 17.8339 18.4893 18.4893 18.4984 18.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4732 ( 3798 PWs) bands (ev): -47.5137 -47.5137 -47.5137 -47.5137 -47.4732 -47.4732 -47.4732 -47.4732 -47.3446 -47.3446 -47.3446 -47.3446 -21.9822 -21.9822 -21.9760 -21.9760 -21.9511 -21.9511 -21.9456 -21.9456 -21.7822 -21.7822 -21.7627 -21.7627 -21.2483 -21.2483 -21.2419 -21.2419 -21.1340 -21.1340 -21.1206 -21.1206 -21.1127 -21.1127 -21.0931 -21.0931 -21.0109 -21.0109 -20.9747 -20.9747 -20.8719 -20.8719 -20.8362 -20.8362 -20.7400 -20.7400 -20.7188 -20.7188 6.9131 6.9131 6.9132 6.9132 10.2162 10.2162 10.2182 10.2182 11.6750 11.6750 11.6820 11.6820 12.9492 12.9492 12.9526 12.9526 13.6565 13.6565 13.6627 13.6627 14.0222 14.0222 14.0255 14.0255 14.4842 14.4842 14.4860 14.4860 14.6549 14.6549 14.6570 14.6570 15.3469 15.3469 15.3490 15.3490 15.6454 15.6454 15.6480 15.6480 16.1809 16.1809 16.1879 16.1879 17.4728 17.4728 17.4738 17.4738 17.7734 17.7734 17.7881 17.7881 18.2468 18.2468 18.2505 18.2505 18.4101 18.4101 18.4110 18.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7097 ( 3800 PWs) bands (ev): -47.4967 -47.4967 -47.4967 -47.4967 -47.4664 -47.4664 -47.4664 -47.4664 -47.3537 -47.3537 -47.3537 -47.3537 -21.9908 -21.9908 -21.9823 -21.9823 -21.9550 -21.9550 -21.9495 -21.9495 -21.8400 -21.8400 -21.8240 -21.8240 -21.2694 -21.2694 -21.2647 -21.2647 -21.1410 -21.1410 -21.1373 -21.1373 -21.1089 -21.1089 -21.0754 -21.0754 -20.9908 -20.9908 -20.9833 -20.9833 -20.8769 -20.8769 -20.8576 -20.8576 -20.7655 -20.7655 -20.7484 -20.7484 7.4796 7.4796 7.4798 7.4798 10.3704 10.3704 10.3727 10.3727 11.9299 11.9299 11.9362 11.9362 12.5328 12.5328 12.5414 12.5414 13.6328 13.6328 13.6346 13.6346 13.8356 13.8356 13.8508 13.8508 14.0880 14.0880 14.0899 14.0899 14.8311 14.8311 14.8350 14.8350 15.3928 15.3928 15.3964 15.3964 15.4771 15.4771 15.4777 15.4777 15.8048 15.8048 15.8084 15.8084 17.7524 17.7524 17.7582 17.7582 18.0078 18.0078 18.0184 18.0184 18.4340 18.4340 18.4342 18.4342 18.6221 18.6221 18.6321 18.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.9463 ( 3796 PWs) bands (ev): -47.4894 -47.4894 -47.4894 -47.4894 -47.4628 -47.4628 -47.4628 -47.4628 -47.3583 -47.3583 -47.3583 -47.3583 -21.9919 -21.9919 -21.9919 -21.9919 -21.9454 -21.9454 -21.9454 -21.9454 -21.8664 -21.8664 -21.8664 -21.8664 -21.2735 -21.2735 -21.2735 -21.2735 -21.1464 -21.1464 -21.1464 -21.1464 -21.0773 -21.0773 -21.0773 -21.0773 -20.9979 -20.9979 -20.9979 -20.9979 -20.8542 -20.8542 -20.8542 -20.8542 -20.7806 -20.7806 -20.7806 -20.7806 7.7475 7.7475 7.7475 7.7475 10.6792 10.6792 10.6792 10.6792 11.2341 11.2341 11.2341 11.2341 13.1053 13.1053 13.1053 13.1053 13.4930 13.4930 13.4930 13.4930 13.5985 13.5985 13.5985 13.5985 14.1719 14.1719 14.1719 14.1719 14.6833 14.6833 14.6833 14.6833 15.2435 15.2435 15.2435 15.2435 15.4041 15.4041 15.4041 15.4041 16.0467 16.0467 16.0467 16.0467 17.9465 17.9465 17.9465 17.9465 18.0645 18.0645 18.0645 18.0645 18.5763 18.5763 18.5763 18.5763 18.6825 18.6825 18.6825 18.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 3811 PWs) bands (ev): -47.5542 -47.5542 -47.5019 -47.5019 -47.4959 -47.4959 -47.4813 -47.4813 -47.3490 -47.3490 -47.3224 -47.3224 -22.0012 -22.0012 -21.9737 -21.9737 -21.9333 -21.9333 -21.8820 -21.8820 -21.7725 -21.7725 -21.6788 -21.6788 -21.2028 -21.2028 -21.1626 -21.1626 -21.1551 -21.1551 -21.1417 -21.1417 -21.0980 -21.0980 -21.0473 -21.0473 -21.0270 -21.0270 -20.9765 -20.9765 -20.8842 -20.8842 -20.7615 -20.7615 -20.7529 -20.7529 -20.6825 -20.6825 5.8414 5.8414 6.8319 6.8319 9.3342 9.3342 10.0942 10.0942 10.8603 10.8603 12.0665 12.0665 12.4503 12.4503 13.4761 13.4761 13.5960 13.5960 14.0185 14.0185 14.3429 14.3429 14.6144 14.6144 14.6947 14.6947 14.7394 14.7394 15.0511 15.0511 15.1036 15.1036 15.1085 15.1085 16.0602 16.0602 16.1278 16.1278 16.4265 16.4265 16.7266 16.7266 16.7633 16.7633 17.1051 17.1051 17.2663 17.2663 17.4279 17.4279 17.6672 17.6672 17.8647 17.8647 17.8782 17.8782 18.0328 18.0328 18.5146 18.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0310 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2366 ( 3812 PWs) bands (ev): -47.5467 -47.5467 -47.4970 -47.4970 -47.4938 -47.4938 -47.4789 -47.4789 -47.3498 -47.3498 -47.3262 -47.3262 -21.9945 -21.9945 -21.9757 -21.9757 -21.9375 -21.9375 -21.8960 -21.8960 -21.7848 -21.7848 -21.6946 -21.6946 -21.2145 -21.2145 -21.2059 -21.2059 -21.1541 -21.1541 -21.1302 -21.1302 -21.1040 -21.1040 -21.0489 -21.0489 -21.0242 -21.0242 -20.9749 -20.9749 -20.8756 -20.8756 -20.7852 -20.7852 -20.7435 -20.7435 -20.6980 -20.6980 6.0522 6.0522 6.9584 6.9584 9.5129 9.5129 10.1410 10.1410 11.0770 11.0770 12.1951 12.1951 12.4462 12.4462 13.4619 13.4619 13.7694 13.7694 13.7766 13.7766 14.2739 14.2739 14.3554 14.3554 14.6217 14.6217 14.6265 14.6265 14.7113 14.7113 15.0601 15.0601 15.0808 15.0808 15.8632 15.8632 15.9467 15.9467 16.0012 16.0012 16.5531 16.5531 16.8839 16.8839 17.1967 17.1967 17.3460 17.3460 17.3995 17.3995 17.7766 17.7766 17.8864 17.8864 18.1408 18.1408 18.1939 18.1939 18.6289 18.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4732 ( 3798 PWs) bands (ev): -47.5271 -47.5271 -47.4886 -47.4886 -47.4845 -47.4845 -47.4731 -47.4731 -47.3525 -47.3525 -47.3370 -47.3370 -21.9820 -21.9820 -21.9790 -21.9790 -21.9508 -21.9508 -21.9274 -21.9274 -21.8221 -21.8221 -21.7386 -21.7386 -21.2630 -21.2630 -21.2177 -21.2177 -21.1768 -21.1768 -21.1277 -21.1277 -21.1066 -21.1066 -21.0586 -21.0586 -21.0170 -21.0170 -20.9705 -20.9705 -20.8630 -20.8630 -20.8233 -20.8233 -20.7519 -20.7519 -20.7270 -20.7270 6.6295 6.6295 7.2658 7.2658 9.9668 9.9668 10.2564 10.2564 11.5879 11.5879 12.2808 12.2808 12.5291 12.5291 13.1624 13.1624 13.2411 13.2411 13.7605 13.7605 13.9770 13.9770 14.3102 14.3102 14.3194 14.3194 14.4986 14.4986 14.6106 14.6106 14.8663 14.8663 15.2066 15.2066 15.4221 15.4221 15.5458 15.5458 15.6296 15.6296 16.1987 16.1987 16.3286 16.3286 17.2336 17.2336 17.4551 17.4551 17.8100 17.8100 18.2197 18.2197 18.2565 18.2565 18.3225 18.3225 18.5360 18.5360 18.5967 18.5967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9770 0.9770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7097 ( 3791 PWs) bands (ev): -47.5053 -47.5053 -47.4834 -47.4834 -47.4711 -47.4711 -47.4663 -47.4663 -47.3562 -47.3562 -47.3511 -47.3511 -21.9943 -21.9943 -21.9826 -21.9826 -21.9520 -21.9520 -21.9417 -21.9417 -21.8707 -21.8707 -21.7984 -21.7984 -21.2963 -21.2963 -21.2184 -21.2184 -21.1765 -21.1765 -21.1371 -21.1371 -21.0969 -21.0969 -21.0670 -21.0670 -21.0050 -21.0050 -20.9791 -20.9791 -20.8948 -20.8948 -20.8191 -20.8191 -20.7943 -20.7943 -20.7367 -20.7367 7.3769 7.3769 7.5706 7.5706 10.4443 10.4443 10.4710 10.4710 11.4505 11.4505 11.9384 11.9384 12.8485 12.8485 13.0340 13.0340 13.2246 13.2246 13.3117 13.3117 13.6601 13.6601 14.0133 14.0133 14.1282 14.1282 14.4619 14.4619 14.8167 14.8167 14.8428 14.8428 15.0624 15.0624 15.3862 15.3862 15.4316 15.4316 15.6721 15.6721 15.8133 15.8133 16.0180 16.0180 17.4363 17.4363 17.4750 17.4750 18.0536 18.0536 18.0953 18.0953 18.4189 18.4189 18.5547 18.5547 18.6489 18.6489 18.7767 18.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.9463 ( 3802 PWs) bands (ev): -47.4955 -47.4955 -47.4812 -47.4812 -47.4651 -47.4651 -47.4626 -47.4626 -47.3585 -47.3585 -47.3582 -47.3582 -22.0084 -22.0084 -21.9815 -21.9815 -21.9604 -21.9604 -21.9227 -21.9227 -21.8955 -21.8955 -21.8357 -21.8357 -21.3077 -21.3077 -21.2175 -21.2175 -21.1677 -21.1677 -21.1372 -21.1372 -21.0858 -21.0858 -21.0652 -21.0652 -21.0190 -21.0190 -20.9885 -20.9885 -20.8999 -20.8999 -20.8261 -20.8261 -20.8082 -20.8082 -20.7400 -20.7400 7.6936 7.6936 7.7928 7.7928 10.7062 10.7062 10.7283 10.7283 10.8276 10.8276 11.8122 11.8122 12.9332 12.9332 13.0197 13.0197 13.0988 13.0988 13.4354 13.4354 13.7654 13.7654 13.8004 13.8004 14.1667 14.1667 14.3606 14.3606 14.6335 14.6335 14.7267 14.7267 15.1658 15.1658 15.4173 15.4173 15.5089 15.5089 15.5249 15.5249 15.6053 15.6053 16.2883 16.2883 17.5821 17.5821 17.7204 17.7204 17.8188 17.8188 17.9373 17.9373 18.5573 18.5573 18.6003 18.6003 18.7791 18.7791 18.8513 18.8513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 3814 PWs) bands (ev): -47.5297 -47.5297 -47.5297 -47.5297 -47.4894 -47.4894 -47.4894 -47.4894 -47.3333 -47.3333 -47.3333 -47.3333 -21.9962 -21.9962 -21.9962 -21.9962 -21.8941 -21.8941 -21.8941 -21.8941 -21.7300 -21.7300 -21.7300 -21.7300 -21.1916 -21.1916 -21.1916 -21.1916 -21.1418 -21.1418 -21.1418 -21.1418 -21.0719 -21.0719 -21.0719 -21.0719 -21.0040 -21.0040 -21.0040 -21.0040 -20.8354 -20.8354 -20.8354 -20.8354 -20.7021 -20.7021 -20.7021 -20.7021 6.3746 6.3746 6.3746 6.3746 9.4249 9.4249 9.4249 9.4249 11.3622 11.3622 11.3622 11.3622 13.2715 13.2715 13.2715 13.2715 13.8269 13.8269 13.8269 13.8269 14.3012 14.3012 14.3012 14.3012 14.8904 14.8904 14.8904 14.8904 15.2512 15.2512 15.2512 15.2512 15.6230 15.6230 15.6230 15.6230 16.2950 16.2950 16.2950 16.2950 16.6014 16.6014 16.6014 16.6014 17.2306 17.2306 17.2306 17.2306 17.5541 17.5541 17.5541 17.5541 17.9275 17.9275 17.9275 17.9275 18.3435 18.3435 18.3435 18.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2366 ( 3806 PWs) bands (ev): -47.5235 -47.5235 -47.5235 -47.5235 -47.4868 -47.4868 -47.4868 -47.4868 -47.3359 -47.3359 -47.3359 -47.3359 -21.9936 -21.9936 -21.9918 -21.9918 -21.9070 -21.9070 -21.9034 -21.9034 -21.7488 -21.7488 -21.7378 -21.7378 -21.2121 -21.2121 -21.2097 -21.2097 -21.1521 -21.1521 -21.1428 -21.1428 -21.0690 -21.0690 -21.0573 -21.0573 -21.0291 -21.0291 -20.9897 -20.9897 -20.8471 -20.8471 -20.8273 -20.8273 -20.7175 -20.7175 -20.7070 -20.7070 6.5496 6.5496 6.5498 6.5498 9.5649 9.5649 9.5650 9.5650 11.4986 11.4986 11.4988 11.4988 13.1913 13.1913 13.1924 13.1924 13.9365 13.9365 13.9375 13.9375 14.0827 14.0827 14.0850 14.0850 14.7511 14.7511 14.7542 14.7542 15.1372 15.1372 15.1388 15.1388 15.4816 15.4816 15.4827 15.4827 15.9676 15.9676 15.9693 15.9693 16.5738 16.5738 16.5834 16.5834 17.1163 17.1163 17.1276 17.1276 17.6863 17.6863 17.6923 17.6923 18.1464 18.1464 18.1562 18.1562 18.4487 18.4487 18.4602 18.4602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4732 ( 3800 PWs) bands (ev): -47.5083 -47.5083 -47.5083 -47.5083 -47.4798 -47.4798 -47.4798 -47.4798 -47.3434 -47.3434 -47.3434 -47.3434 -21.9851 -21.9851 -21.9839 -21.9839 -21.9358 -21.9358 -21.9313 -21.9313 -21.7908 -21.7908 -21.7740 -21.7740 -21.2406 -21.2406 -21.2329 -21.2329 -21.1595 -21.1595 -21.1490 -21.1490 -21.0862 -21.0862 -21.0829 -21.0829 -21.0088 -21.0088 -20.9769 -20.9769 -20.8580 -20.8580 -20.8344 -20.8344 -20.7449 -20.7449 -20.7284 -20.7284 7.0108 7.0108 7.0108 7.0108 9.8885 9.8885 9.8893 9.8893 11.8356 11.8356 11.8408 11.8408 12.8028 12.8028 12.8079 12.8079 13.7071 13.7071 13.7130 13.7130 14.2864 14.2864 14.2868 14.2868 14.4577 14.4577 14.4581 14.4581 14.7704 14.7704 14.7714 14.7714 15.3405 15.3405 15.3427 15.3427 15.6314 15.6314 15.6348 15.6348 15.9419 15.9419 15.9469 15.9469 17.5553 17.5553 17.5560 17.5560 17.8842 17.8842 17.8872 17.8872 18.3551 18.3551 18.3710 18.3710 18.5324 18.5324 18.5393 18.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7097 ( 3806 PWs) bands (ev): -47.4936 -47.4936 -47.4936 -47.4936 -47.4699 -47.4699 -47.4699 -47.4699 -47.3532 -47.3532 -47.3532 -47.3532 -21.9827 -21.9827 -21.9789 -21.9789 -21.9555 -21.9555 -21.9553 -21.9553 -21.8420 -21.8420 -21.8291 -21.8291 -21.2500 -21.2500 -21.2454 -21.2454 -21.1529 -21.1529 -21.1454 -21.1454 -21.1108 -21.1108 -21.0970 -21.0970 -20.9955 -20.9955 -20.9908 -20.9908 -20.8548 -20.8548 -20.8491 -20.8491 -20.7708 -20.7708 -20.7551 -20.7551 7.5503 7.5503 7.5505 7.5505 10.2388 10.2388 10.2403 10.2403 11.6837 11.6837 11.6898 11.6898 12.8228 12.8228 12.8243 12.8243 13.5363 13.5363 13.5449 13.5449 13.8722 13.8722 13.8827 13.8827 14.4121 14.4121 14.4146 14.4146 14.8429 14.8429 14.8454 14.8454 15.2411 15.2411 15.2412 15.2412 15.3361 15.3361 15.3367 15.3367 15.6406 15.6406 15.6419 15.6419 17.8820 17.8820 17.8914 17.8914 18.1749 18.1749 18.1828 18.1828 18.4567 18.4567 18.4657 18.4657 18.7240 18.7240 18.7351 18.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.9463 ( 3800 PWs) bands (ev): -47.4883 -47.4883 -47.4883 -47.4883 -47.4640 -47.4640 -47.4640 -47.4640 -47.3584 -47.3584 -47.3584 -47.3584 -21.9891 -21.9891 -21.9891 -21.9891 -21.9496 -21.9496 -21.9496 -21.9496 -21.8660 -21.8660 -21.8660 -21.8660 -21.2501 -21.2501 -21.2501 -21.2501 -21.1465 -21.1465 -21.1465 -21.1465 -21.0991 -21.0991 -21.0991 -21.0991 -21.0084 -21.0084 -21.0084 -21.0084 -20.8487 -20.8487 -20.8487 -20.8487 -20.7761 -20.7761 -20.7761 -20.7761 7.8090 7.8090 7.8090 7.8090 10.4871 10.4871 10.4871 10.4871 11.2758 11.2758 11.2758 11.2758 13.1088 13.1088 13.1088 13.1088 13.5099 13.5099 13.5099 13.5099 13.6662 13.6662 13.6662 13.6662 14.3781 14.3781 14.3781 14.3781 14.7543 14.7543 14.7543 14.7543 15.1746 15.1746 15.1746 15.1746 15.1897 15.1897 15.1897 15.1897 15.7732 15.7732 15.7732 15.7732 18.0194 18.0194 18.0194 18.0194 18.2842 18.2842 18.2842 18.2842 18.5500 18.5500 18.5500 18.5500 18.7431 18.7431 18.7431 18.7431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3776 PWs) bands (ev): -47.5190 -47.5190 -47.5190 -47.5190 -47.5018 -47.5018 -47.5018 -47.5018 -47.3315 -47.3315 -47.3315 -47.3315 -22.0090 -22.0090 -22.0090 -22.0090 -21.8573 -21.8573 -21.8573 -21.8573 -21.7535 -21.7535 -21.7535 -21.7535 -21.2033 -21.2033 -21.2033 -21.2033 -21.1335 -21.1335 -21.1335 -21.1335 -21.0610 -21.0610 -21.0610 -21.0610 -20.9853 -20.9853 -20.9853 -20.9853 -20.8810 -20.8810 -20.8810 -20.8810 -20.6835 -20.6835 -20.6835 -20.6835 6.5316 6.5316 6.5316 6.5316 8.9484 8.9484 8.9484 8.9484 11.6350 11.6350 11.6350 11.6350 13.3928 13.3928 13.3928 13.3928 13.6077 13.6077 13.6077 13.6077 14.3631 14.3631 14.3631 14.3631 15.1801 15.1801 15.1801 15.1801 15.4791 15.4791 15.4791 15.4791 15.7371 15.7371 15.7371 15.7371 16.0060 16.0060 16.0060 16.0060 16.3271 16.3271 16.3271 16.3271 17.4213 17.4213 17.4213 17.4213 17.5922 17.5922 17.5922 17.5922 17.8041 17.8041 17.8041 17.8041 18.1521 18.1521 18.1521 18.1521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9794 0.9794 0.9794 0.9794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2366 ( 3788 PWs) bands (ev): -47.5122 -47.5122 -47.5122 -47.5122 -47.4997 -47.4997 -47.4997 -47.4997 -47.3343 -47.3343 -47.3343 -47.3343 -22.0029 -22.0029 -22.0029 -22.0029 -21.8753 -21.8753 -21.8753 -21.8753 -21.7628 -21.7628 -21.7628 -21.7628 -21.2161 -21.2161 -21.2161 -21.2161 -21.1506 -21.1506 -21.1506 -21.1506 -21.0510 -21.0510 -21.0510 -21.0510 -20.9988 -20.9988 -20.9988 -20.9988 -20.8620 -20.8620 -20.8620 -20.8620 -20.7024 -20.7024 -20.7024 -20.7024 6.6945 6.6945 6.6945 6.6945 9.1294 9.1294 9.1294 9.1294 11.7877 11.7877 11.7877 11.7877 13.0735 13.0735 13.0735 13.0735 13.8329 13.8329 13.8329 13.8329 14.1355 14.1355 14.1355 14.1355 15.2299 15.2299 15.2299 15.2299 15.3543 15.3543 15.3543 15.3543 15.4299 15.4299 15.4299 15.4299 15.8107 15.8107 15.8107 15.8107 16.1482 16.1482 16.1482 16.1482 17.6033 17.6033 17.6033 17.6033 17.6535 17.6535 17.6535 17.6535 17.8814 17.8814 17.8814 17.8814 18.4040 18.4040 18.4040 18.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4732 ( 3832 PWs) bands (ev): -47.4949 -47.4949 -47.4949 -47.4949 -47.4945 -47.4945 -47.4945 -47.4945 -47.3422 -47.3422 -47.3422 -47.3422 -21.9876 -21.9876 -21.9876 -21.9876 -21.9197 -21.9197 -21.9197 -21.9197 -21.7936 -21.7936 -21.7936 -21.7936 -21.2247 -21.2247 -21.2247 -21.2247 -21.1753 -21.1753 -21.1753 -21.1753 -21.0765 -21.0765 -21.0765 -21.0765 -20.9926 -20.9926 -20.9926 -20.9926 -20.8366 -20.8366 -20.8366 -20.8366 -20.7452 -20.7452 -20.7452 -20.7452 7.1231 7.1231 7.1231 7.1231 9.5844 9.5844 9.5844 9.5844 12.2226 12.2226 12.2226 12.2226 12.3277 12.3277 12.3277 12.3277 13.9604 13.9604 13.9604 13.9604 14.3981 14.3981 14.3981 14.3981 14.5002 14.5002 14.5002 14.5002 14.8927 14.8927 14.8927 14.8927 15.4550 15.4550 15.4550 15.4550 15.4627 15.4627 15.4627 15.4627 15.6528 15.6528 15.6528 15.6528 17.9723 17.9723 17.9723 17.9723 18.0139 18.0139 18.0139 18.0139 18.2532 18.2532 18.2532 18.2532 18.5801 18.5801 18.5801 18.5801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7097 ( 3808 PWs) bands (ev): -47.4892 -47.4892 -47.4892 -47.4892 -47.4748 -47.4748 -47.4748 -47.4748 -47.3527 -47.3527 -47.3527 -47.3527 -21.9714 -21.9714 -21.9714 -21.9714 -21.9621 -21.9621 -21.9621 -21.9621 -21.8392 -21.8392 -21.8392 -21.8392 -21.2052 -21.2052 -21.2052 -21.2052 -21.1912 -21.1912 -21.1912 -21.1912 -21.1039 -21.1039 -21.1039 -21.1039 -21.0008 -21.0008 -21.0008 -21.0008 -20.8365 -20.8365 -20.8365 -20.8365 -20.7705 -20.7705 -20.7705 -20.7705 7.6288 7.6288 7.6288 7.6288 10.0777 10.0777 10.0777 10.0777 11.6243 11.6243 11.6243 11.6243 12.7880 12.7880 12.7880 12.7880 13.8039 13.8039 13.8039 13.8039 13.8577 13.8577 13.8577 13.8577 14.6599 14.6599 14.6599 14.6599 14.9432 14.9432 14.9432 14.9432 15.0270 15.0270 15.0270 15.0270 15.2202 15.2202 15.2202 15.2202 15.3512 15.3512 15.3512 15.3512 18.0905 18.0905 18.0905 18.0905 18.3859 18.3859 18.3859 18.3859 18.6253 18.6253 18.6254 18.6254 18.6372 18.6372 18.6372 18.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.9463 ( 3816 PWs) bands (ev): -47.4870 -47.4870 -47.4870 -47.4870 -47.4652 -47.4652 -47.4652 -47.4652 -47.3584 -47.3584 -47.3584 -47.3584 -21.9865 -21.9865 -21.9865 -21.9865 -21.9529 -21.9529 -21.9529 -21.9529 -21.8662 -21.8662 -21.8662 -21.8662 -21.1960 -21.1960 -21.1960 -21.1960 -21.1891 -21.1891 -21.1891 -21.1891 -21.1050 -21.1050 -21.1050 -21.1050 -21.0222 -21.0222 -21.0222 -21.0222 -20.8442 -20.8442 -20.8442 -20.8442 -20.7716 -20.7716 -20.7716 -20.7716 7.8766 7.8766 7.8766 7.8766 10.3019 10.3019 10.3019 10.3019 11.3203 11.3203 11.3203 11.3203 13.0808 13.0808 13.0808 13.0808 13.5028 13.5028 13.5028 13.5028 13.8218 13.8218 13.8218 13.8218 14.5823 14.5823 14.5823 14.5823 14.9114 14.9114 14.9114 14.9114 15.0768 15.0768 15.0768 15.0768 15.1668 15.1668 15.1668 15.1668 15.2091 15.2091 15.2091 15.2091 18.0789 18.0789 18.0789 18.0789 18.5163 18.5163 18.5163 18.5164 18.7010 18.7010 18.7010 18.7010 18.7107 18.7107 18.7107 18.9356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 16.3796 ev ! total energy = -898.99257168 Ry Harris-Foulkes estimate = -898.99257168 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -277.78437377 Ry hartree contribution = 185.18631841 Ry xc contribution = -134.03618535 Ry ewald contribution = -672.35818202 Ry smearing contrib. (-TS) = -0.00014895 Ry convergence has been achieved in 14 iterations Writing output data file V3B2.save init_run : 3.12s CPU 3.28s WALL ( 1 calls) electrons : 134.16s CPU 137.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.75s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 117.12s CPU 118.83s WALL ( 14 calls) sum_band : 15.04s CPU 15.88s WALL ( 14 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.15s CPU 0.16s WALL ( 15 calls) newd : 1.74s CPU 2.53s WALL ( 15 calls) mix_rho : 0.10s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.26s WALL ( 870 calls) cegterg : 113.80s CPU 115.36s WALL ( 420 calls) Called by sum_band: sum_band:bec : 3.20s CPU 3.20s WALL ( 420 calls) addusdens : 0.99s CPU 1.65s WALL ( 14 calls) Called by *egterg: h_psi : 52.10s CPU 52.78s WALL ( 2277 calls) s_psi : 6.13s CPU 6.14s WALL ( 2277 calls) g_psi : 0.10s CPU 0.11s WALL ( 1827 calls) cdiaghg : 46.46s CPU 47.16s WALL ( 2247 calls) cegterg:over : 4.32s CPU 4.26s WALL ( 1827 calls) cegterg:upda : 3.36s CPU 3.46s WALL ( 1827 calls) cegterg:last : 1.03s CPU 1.08s WALL ( 420 calls) cdiaghg:chol : 2.67s CPU 2.88s WALL ( 2247 calls) cdiaghg:inve : 2.22s CPU 2.12s WALL ( 2247 calls) cdiaghg:para : 3.92s CPU 3.90s WALL ( 4494 calls) Called by h_psi: h_psi:vloc : 38.60s CPU 39.21s WALL ( 2277 calls) h_psi:vnl : 13.30s CPU 13.38s WALL ( 2277 calls) add_vuspsi : 7.25s CPU 7.23s WALL ( 2277 calls) General routines calbec : 8.18s CPU 8.33s WALL ( 2697 calls) fft : 0.40s CPU 0.37s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 38.93s CPU 39.77s WALL ( 600560 calls) interpolate : 0.11s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 17.03s CPU 17.52s WALL ( 601125 calls) PWSCF : 2m20.91s CPU 2m25.92s WALL This run was terminated on: 13:46:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=