Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:12:40 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 F.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 36 9 5318 2704 383 Max 57 37 10 5327 2724 400 Sum 4049 2593 717 383231 195377 28247 bravais-lattice index = 14 lattice parameter (alat) = 8.8760 a.u. unit-cell volume = 1382.9504 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 103.0000 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)= 8.876043 celldm(2)= 1.000000 celldm(3)= 1.977645 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 1.977645 ) 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 0.505652 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 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 F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 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 ) ( 0.5000000 ) 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 ) ( 0.9888227 ) 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 ) ( 0.5000000 ) 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 ) ( 0.9888227 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9888227 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9888227 ) 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 ) ( 0.5000000 ) 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 ) ( 0.9888227 ) 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 ) ( 0.5000000 ) 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 ) ( 0.9888227 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9888227 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9888227 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1685506), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1685506), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1685506), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1685506), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1685506), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1685506), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1685506), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1685506), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1685506), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1685506), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 383231 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 195377 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.82 Mb ( 702, 170) NL pseudopotentials 1.78 Mb ( 351, 332) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5327) G-vector shells 0.02 Mb ( 2667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.28 Mb ( 702, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 1.72 Mb ( 332, 2, 170) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 141.98715, renormalised to 142.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 92.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 29.2 secs total energy = -1196.95236327 Ry Harris-Foulkes estimate = -1198.19942678 Ry estimated scf accuracy < 1.76417306 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.3 total cpu time spent up to now is 58.9 secs total energy = -1196.65084550 Ry Harris-Foulkes estimate = -1198.79872315 Ry estimated scf accuracy < 5.41977526 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 3.4 total cpu time spent up to now is 86.2 secs total energy = -1197.82241283 Ry Harris-Foulkes estimate = -1197.90394168 Ry estimated scf accuracy < 0.20875615 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.5 total cpu time spent up to now is 109.1 secs total energy = -1197.84357435 Ry Harris-Foulkes estimate = -1197.85135611 Ry estimated scf accuracy < 0.02806584 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.8 total cpu time spent up to now is 131.2 secs total energy = -1197.84693076 Ry Harris-Foulkes estimate = -1197.85233390 Ry estimated scf accuracy < 0.02533333 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 1.9 total cpu time spent up to now is 149.3 secs total energy = -1197.84948049 Ry Harris-Foulkes estimate = -1197.84972847 Ry estimated scf accuracy < 0.00068184 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-07, avg # of iterations = 4.3 total cpu time spent up to now is 177.4 secs total energy = -1197.84959949 Ry Harris-Foulkes estimate = -1197.84969023 Ry estimated scf accuracy < 0.00024519 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 197.3 secs total energy = -1197.84963017 Ry Harris-Foulkes estimate = -1197.84963319 Ry estimated scf accuracy < 0.00000898 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 4.2 total cpu time spent up to now is 221.9 secs total energy = -1197.84963271 Ry Harris-Foulkes estimate = -1197.84963280 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 3.4 total cpu time spent up to now is 246.6 secs total energy = -1197.84963279 Ry Harris-Foulkes estimate = -1197.84963282 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 2.6 total cpu time spent up to now is 265.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24425 PWs) bands (ev): -57.0664 -57.0664 -57.0629 -57.0629 -57.0601 -57.0601 -57.0565 -57.0565 -38.5025 -38.5025 -38.5025 -38.5025 -31.5707 -31.5707 -31.5463 -31.5463 -31.5399 -31.5399 -31.5126 -31.5126 -30.8032 -30.8032 -30.7960 -30.7960 -30.7620 -30.7620 -30.7486 -30.7486 -30.6614 -30.6614 -30.6535 -30.6535 -30.6388 -30.6388 -30.6279 -30.6279 -18.0299 -18.0299 -17.8407 -17.8407 -17.5422 -17.5422 -17.4886 -17.4886 -17.3944 -17.3944 -17.3933 -17.3933 -17.3885 -17.3885 -17.3411 -17.3411 -17.3308 -17.3308 -17.2455 -17.2455 -17.1789 -17.1789 -17.1739 -17.1739 -1.1391 -1.1391 -0.8598 -0.8598 -0.5540 -0.5540 -0.5117 -0.5117 -0.1795 -0.1795 -0.0801 -0.0801 0.0522 0.0522 0.0644 0.0644 0.0716 0.0716 0.2149 0.2149 0.2242 0.2242 0.2509 0.2509 0.4113 0.4113 0.5088 0.5088 0.5367 0.5367 0.6918 0.6918 0.7200 0.7200 0.7375 0.7375 0.8075 0.8075 0.8139 0.8139 0.9093 0.9093 0.9361 0.9361 1.0555 1.0555 1.0696 1.0696 1.2858 1.2858 1.2875 1.2875 1.6394 1.6394 1.6514 1.6514 1.8129 1.8129 1.8716 1.8716 1.9029 1.9029 1.9261 1.9261 1.9752 1.9752 2.0986 2.0986 2.1373 2.1373 2.4422 2.4422 8.0046 8.0046 8.0921 8.0921 8.1629 8.1629 8.1920 8.1920 8.2678 8.2678 8.3462 8.3462 8.3475 8.3475 8.3494 8.3494 8.3509 8.3509 8.4455 8.4455 8.7045 8.7045 8.8693 8.8693 9.5881 9.5881 9.7780 9.7780 10.0618 10.0618 10.0740 10.0740 10.3611 10.3611 10.3694 10.3694 10.5986 10.5986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.8868 0.8868 0.0240 0.0240 0.0219 0.0219 0.0190 0.0190 0.0171 0.0171 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 0.1686 ( 24477 PWs) bands (ev): -57.0658 -57.0658 -57.0642 -57.0642 -57.0587 -57.0587 -57.0571 -57.0571 -38.5025 -38.5025 -38.5025 -38.5025 -31.5672 -31.5672 -31.5575 -31.5575 -31.5280 -31.5280 -31.5168 -31.5168 -30.8015 -30.8015 -30.7979 -30.7979 -30.7589 -30.7589 -30.7522 -30.7522 -30.6593 -30.6593 -30.6554 -30.6554 -30.6359 -30.6359 -30.6304 -30.6304 -17.9928 -17.9928 -17.9021 -17.9021 -17.5177 -17.5177 -17.4955 -17.4955 -17.3821 -17.3821 -17.3762 -17.3762 -17.3551 -17.3551 -17.3540 -17.3540 -17.3468 -17.3468 -17.2790 -17.2790 -17.1744 -17.1744 -17.1721 -17.1721 -1.0816 -1.0816 -0.9452 -0.9452 -0.5584 -0.5584 -0.5423 -0.5423 -0.1047 -0.1047 0.0010 0.0010 0.0314 0.0314 0.0350 0.0350 0.0949 0.0949 0.1914 0.1914 0.2033 0.2033 0.3351 0.3351 0.3459 0.3459 0.3870 0.3870 0.6037 0.6037 0.6127 0.6127 0.6177 0.6177 0.7358 0.7358 0.7593 0.7593 0.7901 0.7901 1.0022 1.0022 1.0112 1.0112 1.1569 1.1569 1.1663 1.1663 1.4179 1.4179 1.4207 1.4207 1.5717 1.5717 1.6147 1.6147 1.6462 1.6462 1.6546 1.6546 1.9057 1.9057 1.9352 1.9352 2.0515 2.0515 2.0843 2.0843 2.2299 2.2299 2.3907 2.3907 8.0597 8.0597 8.1100 8.1100 8.1403 8.1403 8.1886 8.1886 8.2637 8.2637 8.3208 8.3208 8.3220 8.3220 8.3690 8.3690 8.3748 8.3748 8.3903 8.3903 8.7604 8.7604 8.8389 8.8389 9.6316 9.6316 9.7264 9.7264 10.0809 10.0809 10.0880 10.0880 10.3279 10.3279 10.3330 10.3330 10.6654 10.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9135 0.9135 0.1371 0.1371 0.1274 0.1274 0.0046 0.0046 0.0030 0.0030 0.0010 0.0010 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 0.1667-0.0000 ( 24433 PWs) bands (ev): -57.0661 -57.0661 -57.0631 -57.0631 -57.0598 -57.0598 -57.0568 -57.0568 -38.5025 -38.5025 -38.5025 -38.5025 -31.5695 -31.5695 -31.5437 -31.5437 -31.5425 -31.5425 -31.5143 -31.5143 -30.8036 -30.8036 -30.7978 -30.7978 -30.7585 -30.7585 -30.7475 -30.7475 -30.6613 -30.6613 -30.6519 -30.6519 -30.6418 -30.6418 -30.6294 -30.6294 -17.9882 -17.9882 -17.8077 -17.8077 -17.5436 -17.5436 -17.4795 -17.4795 -17.4312 -17.4312 -17.4094 -17.4094 -17.3763 -17.3763 -17.3703 -17.3703 -17.3454 -17.3454 -17.2561 -17.2561 -17.1781 -17.1781 -17.1677 -17.1677 -1.0356 -1.0356 -0.7822 -0.7822 -0.4780 -0.4780 -0.4741 -0.4741 -0.1223 -0.1223 -0.1088 -0.1088 -0.1016 -0.1016 0.0242 0.0242 0.0938 0.0938 0.1539 0.1539 0.1766 0.1766 0.2844 0.2844 0.3134 0.3134 0.3396 0.3396 0.4735 0.4735 0.5649 0.5649 0.6837 0.6837 0.8733 0.8733 0.8825 0.8825 0.9039 0.9039 0.9555 0.9555 1.0396 1.0396 1.0800 1.0800 1.0962 1.0962 1.3024 1.3024 1.3689 1.3689 1.6950 1.6950 1.7097 1.7097 1.7642 1.7642 1.7934 1.7934 1.8558 1.8558 1.9149 1.9149 1.9577 1.9577 2.0039 2.0039 2.1024 2.1024 2.3847 2.3847 7.9931 7.9931 8.1122 8.1122 8.1651 8.1651 8.2186 8.2186 8.2455 8.2455 8.3216 8.3216 8.3269 8.3269 8.3671 8.3671 8.4480 8.4480 8.4721 8.4721 8.6791 8.6791 8.8456 8.8456 9.5443 9.5443 9.8042 9.8042 10.0020 10.0020 10.1672 10.1672 10.2246 10.2246 10.4062 10.4062 10.7162 10.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9966 0.9966 0.9757 0.9757 0.1306 0.1306 0.0924 0.0924 0.0053 0.0053 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 0.0000 0.0000 k = 0.0000 0.1667 0.1686 ( 24414 PWs) bands (ev): -57.0656 -57.0656 -57.0642 -57.0642 -57.0587 -57.0587 -57.0573 -57.0573 -38.5025 -38.5025 -38.5025 -38.5025 -31.5671 -31.5671 -31.5547 -31.5547 -31.5308 -31.5308 -31.5174 -31.5174 -30.8067 -30.8067 -30.7926 -30.7926 -30.7618 -30.7618 -30.7468 -30.7468 -30.6600 -30.6600 -30.6530 -30.6530 -30.6396 -30.6396 -30.6312 -30.6312 -17.9529 -17.9529 -17.8667 -17.8667 -17.5172 -17.5172 -17.4896 -17.4896 -17.4120 -17.4120 -17.3962 -17.3962 -17.3832 -17.3832 -17.3698 -17.3698 -17.3405 -17.3405 -17.2840 -17.2840 -17.1733 -17.1733 -17.1681 -17.1681 -0.9838 -0.9838 -0.8603 -0.8603 -0.4943 -0.4943 -0.4920 -0.4920 -0.1655 -0.1655 -0.0625 -0.0625 -0.0550 -0.0550 0.0055 0.0055 0.1087 0.1087 0.1154 0.1154 0.2176 0.2176 0.2607 0.2607 0.3353 0.3353 0.3508 0.3508 0.5343 0.5343 0.6367 0.6367 0.6452 0.6452 0.7639 0.7639 0.8381 0.8381 0.9335 0.9335 0.9673 0.9673 1.0060 1.0060 1.0208 1.0208 1.3097 1.3097 1.4245 1.4245 1.4405 1.4405 1.5102 1.5102 1.6525 1.6525 1.6884 1.6884 1.7043 1.7043 1.8556 1.8556 1.9065 1.9065 1.9599 1.9599 2.0413 2.0413 2.2172 2.2172 2.3441 2.3441 8.0418 8.0418 8.1277 8.1277 8.1404 8.1404 8.1804 8.1804 8.2820 8.2820 8.3184 8.3184 8.3218 8.3218 8.3642 8.3642 8.4265 8.4265 8.4460 8.4460 8.7360 8.7360 8.8154 8.8154 9.6044 9.6044 9.7318 9.7318 10.0525 10.0525 10.1395 10.1395 10.2355 10.2355 10.3219 10.3219 10.7712 10.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7340 0.7340 0.1592 0.1592 0.1288 0.1288 0.0065 0.0065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 24435 PWs) bands (ev): -57.0655 -57.0655 -57.0637 -57.0637 -57.0592 -57.0592 -57.0574 -57.0574 -38.5025 -38.5025 -38.5025 -38.5025 -31.5654 -31.5654 -31.5500 -31.5500 -31.5362 -31.5362 -31.5194 -31.5194 -30.8041 -30.8041 -30.8011 -30.8011 -30.7517 -30.7517 -30.7457 -30.7457 -30.6600 -30.6600 -30.6493 -30.6493 -30.6467 -30.6467 -30.6339 -30.6339 -17.8735 -17.8735 -17.7171 -17.7171 -17.5771 -17.5771 -17.4946 -17.4946 -17.4745 -17.4745 -17.4495 -17.4495 -17.4411 -17.4411 -17.3743 -17.3743 -17.3516 -17.3516 -17.2827 -17.2827 -17.1709 -17.1709 -17.1576 -17.1576 -0.7786 -0.7786 -0.5761 -0.5761 -0.3824 -0.3824 -0.2738 -0.2738 -0.2470 -0.2470 -0.1780 -0.1780 -0.0871 -0.0871 -0.0701 -0.0701 -0.0506 -0.0506 -0.0022 -0.0022 0.0780 0.0780 0.1895 0.1895 0.2791 0.2791 0.3592 0.3592 0.4142 0.4142 0.4305 0.4305 0.6812 0.6812 0.7673 0.7673 0.9032 0.9032 0.9760 0.9760 1.0184 1.0184 1.1989 1.1989 1.2387 1.2387 1.2957 1.2957 1.3395 1.3395 1.3523 1.3523 1.5821 1.5821 1.6319 1.6319 1.6608 1.6608 1.7870 1.7870 1.8262 1.8262 1.8310 1.8310 1.9817 1.9817 2.0030 2.0030 2.0975 2.0975 2.2358 2.2358 8.0040 8.0040 8.1307 8.1307 8.1406 8.1406 8.2137 8.2137 8.2666 8.2666 8.2929 8.2929 8.3556 8.3556 8.4115 8.4115 8.5146 8.5146 8.5808 8.5808 8.6264 8.6264 8.7790 8.7790 9.5346 9.5346 9.8342 9.8342 9.8706 9.8706 10.0736 10.0736 10.3460 10.3460 10.5433 10.5433 10.6413 10.6413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.8955 0.8955 0.5530 0.5530 0.0121 0.0121 0.0002 0.0002 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 0.0000 0.0000 k = 0.0000 0.3333 0.1686 ( 24420 PWs) bands (ev): -57.0651 -57.0651 -57.0643 -57.0643 -57.0586 -57.0586 -57.0578 -57.0578 -38.5025 -38.5025 -38.5025 -38.5025 -31.5655 -31.5655 -31.5503 -31.5503 -31.5352 -31.5352 -31.5199 -31.5199 -30.8114 -30.8114 -30.7884 -30.7884 -30.7634 -30.7634 -30.7397 -30.7397 -30.6595 -30.6595 -30.6483 -30.6483 -30.6469 -30.6469 -30.6350 -30.6350 -17.8445 -17.8445 -17.7720 -17.7720 -17.5371 -17.5371 -17.4917 -17.4917 -17.4831 -17.4831 -17.4593 -17.4593 -17.4301 -17.4301 -17.3998 -17.3998 -17.3257 -17.3257 -17.2945 -17.2945 -17.1667 -17.1667 -17.1599 -17.1599 -0.7427 -0.7427 -0.6475 -0.6475 -0.4003 -0.4003 -0.3515 -0.3515 -0.3150 -0.3150 -0.2428 -0.2428 -0.0521 -0.0521 -0.0270 -0.0270 -0.0204 -0.0204 0.0652 0.0652 0.1685 0.1685 0.2478 0.2478 0.3198 0.3198 0.3284 0.3284 0.5046 0.5046 0.5627 0.5627 0.7245 0.7245 0.7505 0.7505 0.8659 0.8659 0.8795 0.8795 0.9484 0.9484 1.0524 1.0524 1.1355 1.1355 1.2217 1.2217 1.4331 1.4331 1.4599 1.4599 1.5125 1.5125 1.5598 1.5598 1.6856 1.6856 1.8101 1.8101 1.8675 1.8675 1.8923 1.8923 1.9168 1.9168 2.0150 2.0150 2.1592 2.1592 2.2215 2.2215 8.0360 8.0360 8.1072 8.1072 8.1518 8.1518 8.1819 8.1819 8.2920 8.2920 8.2967 8.2967 8.3631 8.3631 8.3980 8.3980 8.5125 8.5125 8.5506 8.5506 8.6825 8.6825 8.7533 8.7533 9.6016 9.6016 9.7473 9.7473 9.9254 9.9254 10.0237 10.0237 10.3697 10.3697 10.4587 10.4587 10.7004 10.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5684 0.5684 0.4831 0.4831 0.0071 0.0071 0.0005 0.0005 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 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 24424 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5584 -31.5584 -31.5584 -31.5584 -31.5273 -31.5273 -31.5273 -31.5273 -30.8034 -30.8034 -30.8034 -30.8034 -30.7466 -30.7466 -30.7466 -30.7466 -30.6559 -30.6559 -30.6559 -30.6559 -30.6405 -30.6405 -30.6405 -30.6405 -17.7173 -17.7173 -17.7173 -17.7173 -17.5926 -17.5926 -17.5926 -17.5926 -17.4862 -17.4862 -17.4862 -17.4862 -17.4119 -17.4119 -17.4119 -17.4119 -17.3176 -17.3176 -17.3176 -17.3176 -17.1594 -17.1594 -17.1594 -17.1594 -0.4973 -0.4973 -0.4973 -0.4973 -0.3140 -0.3140 -0.3140 -0.3140 -0.1966 -0.1966 -0.1966 -0.1966 -0.1294 -0.1294 -0.1294 -0.1294 -0.1153 -0.1153 -0.1153 -0.1153 0.0286 0.0286 0.0286 0.0286 0.3201 0.3201 0.3201 0.3201 0.5648 0.5648 0.5648 0.5648 0.7298 0.7298 0.7298 0.7298 0.8409 0.8409 0.8409 0.8409 0.9798 0.9798 0.9798 0.9798 1.3742 1.3742 1.3742 1.3742 1.4339 1.4339 1.4339 1.4339 1.4496 1.4496 1.4496 1.4496 1.8023 1.8023 1.8023 1.8023 1.9093 1.9093 1.9093 1.9093 1.9174 1.9174 1.9174 1.9174 2.1170 2.1170 2.1170 2.1170 8.0862 8.0862 8.0862 8.0862 8.1367 8.1367 8.1367 8.1367 8.2854 8.2854 8.2854 8.2854 8.4248 8.4248 8.4248 8.4248 8.5670 8.5670 8.5670 8.5670 8.6876 8.6876 8.6876 8.6876 9.6458 9.6458 9.6458 9.6458 9.9597 9.9597 9.9597 9.9597 10.5095 10.5095 10.5095 10.5095 10.7448 10.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6822 0.6822 0.6822 0.6822 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 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 0.1686 ( 24422 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5639 -31.5639 -31.5496 -31.5496 -31.5358 -31.5358 -31.5221 -31.5221 -30.8130 -30.8130 -30.7872 -30.7872 -30.7634 -30.7634 -30.7366 -30.7366 -30.6567 -30.6567 -30.6535 -30.6535 -30.6420 -30.6420 -30.6404 -30.6404 -17.7129 -17.7129 -17.7127 -17.7127 -17.5996 -17.5996 -17.5986 -17.5986 -17.4753 -17.4753 -17.4733 -17.4733 -17.4309 -17.4309 -17.4307 -17.4307 -17.3115 -17.3115 -17.3063 -17.3063 -17.1602 -17.1602 -17.1580 -17.1580 -0.5250 -0.5250 -0.5172 -0.5172 -0.4366 -0.4366 -0.4358 -0.4358 -0.1984 -0.1984 -0.1958 -0.1958 -0.1156 -0.1156 -0.1110 -0.1110 -0.0249 -0.0249 -0.0119 -0.0119 0.1448 0.1448 0.1471 0.1471 0.3251 0.3251 0.3321 0.3321 0.5996 0.5996 0.6033 0.6033 0.7057 0.7057 0.7085 0.7085 0.8378 0.8378 0.8572 0.8572 0.9299 0.9299 0.9371 0.9371 1.2543 1.2543 1.2593 1.2593 1.3436 1.3436 1.3487 1.3487 1.4843 1.4843 1.4944 1.4944 1.8268 1.8268 1.8433 1.8433 1.8975 1.8975 1.9022 1.9022 1.9952 1.9952 1.9990 1.9990 2.1090 2.1090 2.1140 2.1140 8.0726 8.0726 8.0897 8.0897 8.1358 8.1358 8.1489 8.1489 8.2949 8.2949 8.2957 8.2957 8.4111 8.4111 8.4186 8.4186 8.5695 8.5695 8.5947 8.5947 8.6683 8.6683 8.6871 8.6871 9.6918 9.6918 9.6931 9.6931 9.8946 9.8946 9.8992 9.8992 10.5419 10.5419 10.5448 10.5448 10.6863 10.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5158 0.5158 0.5011 0.5011 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 24414 PWs) bands (ev): -57.0659 -57.0659 -57.0633 -57.0633 -57.0596 -57.0596 -57.0570 -57.0570 -38.5025 -38.5025 -38.5025 -38.5025 -31.5681 -31.5681 -31.5451 -31.5451 -31.5412 -31.5412 -31.5160 -31.5160 -30.8037 -30.8037 -30.7988 -30.7988 -30.7565 -30.7565 -30.7471 -30.7471 -30.6608 -30.6608 -30.6507 -30.6507 -30.6433 -30.6433 -30.6311 -30.6311 -17.9507 -17.9507 -17.7803 -17.7803 -17.5470 -17.5470 -17.4710 -17.4710 -17.4654 -17.4654 -17.4082 -17.4082 -17.4001 -17.4001 -17.3806 -17.3806 -17.3449 -17.3449 -17.2554 -17.2554 -17.1858 -17.1858 -17.1675 -17.1675 -0.9730 -0.9730 -0.7974 -0.7974 -0.4276 -0.4276 -0.3492 -0.3492 -0.1595 -0.1595 -0.1398 -0.1398 -0.1129 -0.1129 -0.0072 -0.0072 0.0005 0.0005 0.0443 0.0443 0.0861 0.0861 0.1685 0.1685 0.3645 0.3645 0.3746 0.3746 0.5057 0.5057 0.6098 0.6098 0.7371 0.7371 0.8086 0.8086 0.8748 0.8748 0.8956 0.8956 0.9889 0.9889 1.1076 1.1076 1.1542 1.1542 1.1915 1.1915 1.2843 1.2843 1.4671 1.4671 1.6872 1.6872 1.7014 1.7014 1.7498 1.7498 1.7613 1.7613 1.8331 1.8331 1.8469 1.8469 1.9836 1.9836 1.9956 1.9956 2.0657 2.0657 2.3306 2.3306 7.9949 7.9949 8.1311 8.1311 8.1745 8.1745 8.1842 8.1842 8.2600 8.2600 8.3277 8.3277 8.3530 8.3530 8.3998 8.3998 8.4410 8.4410 8.4803 8.4803 8.6520 8.6520 8.8216 8.8216 9.5101 9.5101 9.8312 9.8312 10.0495 10.0495 10.1147 10.1147 10.2120 10.2120 10.3678 10.3678 10.6879 10.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9330 0.9330 0.0872 0.0872 0.0147 0.0147 0.0005 0.0005 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 0.0000 0.0000 k = 0.1667 0.1667 0.1686 ( 24415 PWs) bands (ev): -57.0654 -57.0654 -57.0642 -57.0642 -57.0587 -57.0587 -57.0575 -57.0575 -38.5025 -38.5025 -38.5025 -38.5025 -31.5664 -31.5664 -31.5531 -31.5531 -31.5325 -31.5325 -31.5184 -31.5184 -30.8082 -30.8082 -30.7913 -30.7913 -30.7623 -30.7623 -30.7447 -30.7447 -30.6600 -30.6600 -30.6514 -30.6514 -30.6414 -30.6414 -30.6326 -30.6326 -17.9177 -17.9177 -17.8359 -17.8359 -17.5180 -17.5180 -17.4836 -17.4836 -17.4546 -17.4546 -17.4262 -17.4262 -17.3885 -17.3885 -17.3601 -17.3601 -17.3419 -17.3419 -17.2817 -17.2817 -17.1826 -17.1826 -17.1663 -17.1663 -0.9388 -0.9388 -0.8402 -0.8402 -0.4442 -0.4442 -0.3913 -0.3913 -0.2729 -0.2729 -0.0830 -0.0830 -0.0701 -0.0701 -0.0148 -0.0148 0.0185 0.0185 0.0547 0.0547 0.1210 0.1210 0.2017 0.2017 0.3573 0.3573 0.4611 0.4611 0.5595 0.5595 0.5979 0.5979 0.6649 0.6649 0.8205 0.8205 0.8764 0.8764 0.9193 0.9193 0.9581 0.9581 1.0415 1.0415 1.0734 1.0734 1.3764 1.3764 1.3917 1.3917 1.4073 1.4073 1.5251 1.5251 1.6880 1.6880 1.7188 1.7188 1.7404 1.7404 1.8453 1.8453 1.8734 1.8734 1.9278 1.9278 1.9790 1.9790 2.2014 2.2014 2.3010 2.3010 8.0376 8.0376 8.1319 8.1319 8.1504 8.1504 8.1757 8.1757 8.2818 8.2818 8.3291 8.3291 8.3417 8.3417 8.3921 8.3921 8.4262 8.4262 8.4571 8.4571 8.7101 8.7101 8.7920 8.7920 9.5760 9.5760 9.7578 9.7578 10.0685 10.0685 10.1242 10.1242 10.1840 10.1840 10.3321 10.3321 10.7339 10.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7373 0.7373 0.0794 0.0794 0.0330 0.0330 0.0008 0.0008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 24413 PWs) bands (ev): -57.0654 -57.0654 -57.0638 -57.0638 -57.0591 -57.0591 -57.0575 -57.0575 -38.5025 -38.5025 -38.5025 -38.5025 -31.5641 -31.5641 -31.5508 -31.5508 -31.5355 -31.5355 -31.5209 -31.5209 -30.8036 -30.8036 -30.8009 -30.8009 -30.7522 -30.7522 -30.7469 -30.7469 -30.6589 -30.6589 -30.6492 -30.6492 -30.6457 -30.6457 -30.6354 -30.6354 -17.8489 -17.8489 -17.7053 -17.7053 -17.5931 -17.5931 -17.4989 -17.4989 -17.4973 -17.4973 -17.4366 -17.4366 -17.4331 -17.4331 -17.3655 -17.3655 -17.3560 -17.3560 -17.2785 -17.2785 -17.1832 -17.1832 -17.1674 -17.1674 -0.8108 -0.8108 -0.7373 -0.7373 -0.3967 -0.3967 -0.3031 -0.3031 -0.2648 -0.2648 -0.1982 -0.1982 -0.1645 -0.1645 -0.1264 -0.1264 -0.0673 -0.0673 -0.0313 -0.0313 0.0247 0.0247 0.2299 0.2299 0.2946 0.2946 0.4175 0.4175 0.4708 0.4708 0.6538 0.6538 0.7225 0.7225 0.7903 0.7903 0.9818 0.9818 0.9871 0.9871 1.0234 1.0234 1.2010 1.2010 1.2540 1.2540 1.2675 1.2675 1.3641 1.3641 1.4529 1.4529 1.5480 1.5480 1.6089 1.6089 1.6856 1.6856 1.7689 1.7689 1.8250 1.8250 1.8709 1.8709 1.9617 1.9617 2.0024 2.0024 2.0829 2.0829 2.1907 2.1907 8.0255 8.0255 8.1309 8.1309 8.1613 8.1613 8.2204 8.2204 8.2449 8.2449 8.3346 8.3346 8.3569 8.3569 8.3973 8.3973 8.4946 8.4946 8.5505 8.5505 8.5937 8.5937 8.7533 8.7533 9.5356 9.5356 9.8911 9.8911 9.9049 9.9049 10.1194 10.1194 10.2395 10.2395 10.4678 10.4678 10.5749 10.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9961 0.9961 0.9768 0.9768 0.0545 0.0545 0.0110 0.0110 0.0006 0.0006 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 0.0000 0.0000 k = 0.1667 0.3333 0.1686 ( 24398 PWs) bands (ev): -57.0650 -57.0650 -57.0643 -57.0643 -57.0586 -57.0586 -57.0579 -57.0579 -38.5025 -38.5025 -38.5025 -38.5025 -31.5643 -31.5643 -31.5506 -31.5506 -31.5351 -31.5351 -31.5213 -31.5213 -30.8106 -30.8106 -30.7895 -30.7895 -30.7629 -30.7629 -30.7410 -30.7410 -30.6587 -30.6587 -30.6487 -30.6487 -30.6452 -30.6452 -30.6363 -30.6363 -17.8227 -17.8227 -17.7539 -17.7539 -17.5611 -17.5611 -17.5165 -17.5165 -17.4860 -17.4860 -17.4557 -17.4557 -17.4133 -17.4133 -17.3843 -17.3843 -17.3297 -17.3297 -17.2927 -17.2927 -17.1810 -17.1810 -17.1667 -17.1667 -0.8174 -0.8174 -0.7298 -0.7298 -0.4643 -0.4643 -0.3959 -0.3959 -0.2820 -0.2820 -0.2135 -0.2135 -0.1591 -0.1591 -0.1135 -0.1135 0.0015 0.0015 0.0327 0.0327 0.1071 0.1071 0.1821 0.1821 0.3942 0.3942 0.4835 0.4835 0.5568 0.5568 0.6370 0.6370 0.7031 0.7031 0.7965 0.7965 0.8717 0.8717 0.9756 0.9756 1.0071 1.0071 1.1037 1.1037 1.1423 1.1423 1.2226 1.2226 1.4069 1.4069 1.5324 1.5324 1.5441 1.5441 1.6413 1.6413 1.6841 1.6841 1.8173 1.8173 1.8470 1.8470 1.8862 1.8862 1.9075 1.9075 1.9439 1.9439 2.1323 2.1323 2.1911 2.1911 8.0488 8.0488 8.1179 8.1179 8.1717 8.1717 8.1967 8.1967 8.2562 8.2562 8.3391 8.3391 8.3543 8.3543 8.3958 8.3958 8.4893 8.4893 8.5221 8.5221 8.6516 8.6516 8.7292 8.7292 9.6015 9.6015 9.8070 9.8070 9.9412 9.9412 10.0822 10.0822 10.2491 10.2491 10.4171 10.4171 10.6471 10.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9482 0.9482 0.0398 0.0398 0.0134 0.0134 0.0006 0.0006 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 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 24378 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5579 -31.5579 -31.5579 -31.5579 -31.5280 -31.5280 -31.5280 -31.5280 -30.8027 -30.8027 -30.8027 -30.8027 -30.7485 -30.7485 -30.7485 -30.7485 -30.6544 -30.6544 -30.6544 -30.6544 -30.6409 -30.6409 -30.6409 -30.6409 -17.7137 -17.7137 -17.7137 -17.7137 -17.6022 -17.6022 -17.6022 -17.6022 -17.4764 -17.4764 -17.4764 -17.4764 -17.4009 -17.4009 -17.4009 -17.4009 -17.3180 -17.3180 -17.3180 -17.3180 -17.1722 -17.1722 -17.1722 -17.1722 -0.5953 -0.5953 -0.5953 -0.5953 -0.5551 -0.5551 -0.5551 -0.5551 -0.2356 -0.2356 -0.2356 -0.2356 -0.1732 -0.1732 -0.1732 -0.1732 -0.0829 -0.0829 -0.0829 -0.0829 0.1436 0.1436 0.1436 0.1436 0.4004 0.4004 0.4004 0.4004 0.6427 0.6427 0.6427 0.6427 0.8154 0.8154 0.8154 0.8154 0.9337 0.9337 0.9337 0.9337 0.9699 0.9699 0.9699 0.9699 1.3734 1.3734 1.3734 1.3734 1.4663 1.4663 1.4663 1.4663 1.4987 1.4987 1.4987 1.4987 1.7097 1.7097 1.7097 1.7097 1.9338 1.9338 1.9338 1.9338 1.9451 1.9451 1.9451 1.9451 2.0822 2.0822 2.0822 2.0822 8.1134 8.1134 8.1134 8.1134 8.1453 8.1453 8.1453 8.1453 8.2880 8.2880 8.2880 8.2880 8.4056 8.4056 8.4056 8.4056 8.5308 8.5308 8.5308 8.5308 8.6584 8.6584 8.6584 8.6584 9.6845 9.6845 9.6845 9.6845 10.0063 10.0063 10.0063 10.0063 10.4112 10.4112 10.4112 10.4112 10.6767 10.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6397 0.6397 0.6397 0.6397 0.0003 0.0003 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 0.0000 0.0000 k = 0.1667-0.5000 0.1686 ( 24412 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5628 -31.5628 -31.5502 -31.5502 -31.5354 -31.5354 -31.5233 -31.5233 -30.8115 -30.8115 -30.7887 -30.7887 -30.7629 -30.7629 -30.7393 -30.7393 -30.6557 -30.6557 -30.6524 -30.6524 -30.6422 -30.6422 -30.6403 -30.6403 -17.7074 -17.7074 -17.7074 -17.7074 -17.6124 -17.6124 -17.6117 -17.6117 -17.4648 -17.4648 -17.4627 -17.4627 -17.4173 -17.4173 -17.4172 -17.4172 -17.3141 -17.3141 -17.3099 -17.3099 -17.1718 -17.1718 -17.1703 -17.1703 -0.6534 -0.6534 -0.6475 -0.6475 -0.5271 -0.5271 -0.5250 -0.5250 -0.3269 -0.3269 -0.3199 -0.3199 -0.1523 -0.1523 -0.1506 -0.1506 0.0148 0.0148 0.0225 0.0225 0.2198 0.2198 0.2228 0.2228 0.3826 0.3826 0.3835 0.3835 0.6561 0.6561 0.6677 0.6677 0.8104 0.8104 0.8132 0.8132 0.8336 0.8336 0.8338 0.8338 1.0477 1.0477 1.0520 1.0520 1.2353 1.2353 1.2381 1.2381 1.4024 1.4024 1.4031 1.4031 1.5631 1.5631 1.5734 1.5734 1.7883 1.7883 1.7961 1.7961 1.9014 1.9014 1.9074 1.9074 1.9471 1.9471 1.9551 1.9551 2.0839 2.0839 2.0894 2.0894 8.0994 8.0994 8.1162 8.1162 8.1453 8.1453 8.1562 8.1562 8.2940 8.2940 8.2958 8.2958 8.3963 8.3963 8.4033 8.4033 8.5298 8.5298 8.5556 8.5556 8.6419 8.6419 8.6599 8.6599 9.7325 9.7325 9.7340 9.7340 9.9379 9.9379 9.9416 9.9416 10.4471 10.4471 10.4473 10.4473 10.6268 10.6278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5326 0.5326 0.4999 0.4999 0.0006 0.0006 0.0004 0.0004 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 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 24392 PWs) bands (ev): -57.0650 -57.0650 -57.0642 -57.0642 -57.0587 -57.0587 -57.0578 -57.0578 -38.5025 -38.5025 -38.5025 -38.5025 -31.5608 -31.5608 -31.5531 -31.5531 -31.5334 -31.5334 -31.5249 -31.5249 -30.8025 -30.8025 -30.8006 -30.8006 -30.7532 -30.7532 -30.7498 -30.7498 -30.6555 -30.6555 -30.6484 -30.6484 -30.6444 -30.6444 -30.6390 -30.6390 -17.7852 -17.7852 -17.6711 -17.6711 -17.6394 -17.6394 -17.5565 -17.5565 -17.4842 -17.4842 -17.4193 -17.4193 -17.4111 -17.4111 -17.3640 -17.3640 -17.3570 -17.3570 -17.2862 -17.2862 -17.2040 -17.2040 -17.1838 -17.1838 -0.8614 -0.8614 -0.8257 -0.8257 -0.5960 -0.5960 -0.5746 -0.5746 -0.3298 -0.3298 -0.2993 -0.2993 -0.2174 -0.2174 -0.1478 -0.1478 -0.1147 -0.1147 -0.0210 -0.0210 0.1264 0.1264 0.3660 0.3660 0.3833 0.3833 0.4755 0.4755 0.5289 0.5289 0.7227 0.7227 0.8974 0.8974 0.9504 0.9504 0.9833 0.9833 1.0558 1.0558 1.1315 1.1315 1.2569 1.2569 1.2689 1.2689 1.3130 1.3130 1.3238 1.3238 1.4761 1.4761 1.5912 1.5912 1.6600 1.6600 1.6885 1.6885 1.7002 1.7002 1.8435 1.8435 1.8542 1.8542 1.9313 1.9313 2.0108 2.0108 2.0615 2.0615 2.1014 2.1014 8.0909 8.0909 8.1662 8.1662 8.1739 8.1739 8.1970 8.1970 8.3030 8.3030 8.3236 8.3236 8.3406 8.3406 8.3849 8.3849 8.4553 8.4553 8.5105 8.5105 8.5233 8.5233 8.6819 8.6819 9.6169 9.6169 9.9989 9.9989 10.0095 10.0095 10.0359 10.0359 10.2151 10.2151 10.3679 10.3679 10.4040 10.4040 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.3699 0.3699 0.1146 0.1146 0.0358 0.0358 0.0014 0.0014 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 0.0000 0.0000 k = 0.3333 0.3333 0.1686 ( 24380 PWs) bands (ev): -57.0648 -57.0648 -57.0644 -57.0644 -57.0585 -57.0585 -57.0580 -57.0580 -38.5025 -38.5025 -38.5025 -38.5025 -31.5616 -31.5616 -31.5516 -31.5516 -31.5344 -31.5344 -31.5244 -31.5244 -30.8085 -30.8085 -30.7919 -30.7919 -30.7614 -30.7614 -30.7442 -30.7442 -30.6560 -30.6560 -30.6487 -30.6487 -30.6435 -30.6435 -30.6392 -30.6392 -17.7659 -17.7659 -17.7074 -17.7074 -17.6163 -17.6163 -17.5723 -17.5723 -17.4681 -17.4681 -17.4315 -17.4315 -17.4074 -17.4074 -17.3785 -17.3785 -17.3325 -17.3325 -17.2988 -17.2988 -17.2009 -17.2009 -17.1819 -17.1819 -0.8950 -0.8950 -0.7953 -0.7953 -0.6556 -0.6556 -0.5093 -0.5093 -0.3978 -0.3978 -0.2721 -0.2721 -0.2463 -0.2463 -0.1956 -0.1956 -0.0260 -0.0260 0.0448 0.0448 0.1364 0.1364 0.2266 0.2266 0.4164 0.4164 0.5874 0.5874 0.6297 0.6297 0.7183 0.7183 0.8694 0.8694 0.8816 0.8816 0.9398 0.9398 1.0833 1.0833 1.1190 1.1190 1.1804 1.1804 1.2276 1.2276 1.2659 1.2659 1.3919 1.3919 1.5599 1.5599 1.6533 1.6533 1.6598 1.6598 1.6686 1.6686 1.7397 1.7397 1.7911 1.7911 1.8346 1.8346 1.9396 1.9396 1.9616 1.9616 2.0507 2.0507 2.1258 2.1258 8.0961 8.0961 8.1709 8.1709 8.1764 8.1764 8.1955 8.1955 8.2984 8.2984 8.3188 8.3188 8.3449 8.3449 8.3794 8.3794 8.4530 8.4530 8.4827 8.4827 8.5787 8.5787 8.6649 8.6649 9.6834 9.6834 9.9053 9.9053 10.0322 10.0322 10.0734 10.0734 10.1570 10.1570 10.3298 10.3298 10.4999 10.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9994 0.9994 0.4530 0.4530 0.1559 0.1559 0.0264 0.0264 0.0021 0.0021 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 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 24382 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5567 -31.5567 -31.5567 -31.5567 -31.5296 -31.5296 -31.5296 -31.5296 -30.8011 -30.8011 -30.8011 -30.8011 -30.7526 -30.7526 -30.7526 -30.7526 -30.6507 -30.6507 -30.6507 -30.6507 -30.6424 -30.6424 -30.6424 -30.6424 -17.7075 -17.7075 -17.7075 -17.7075 -17.6188 -17.6188 -17.6188 -17.6188 -17.4492 -17.4492 -17.4492 -17.4492 -17.3817 -17.3817 -17.3817 -17.3817 -17.3239 -17.3239 -17.3239 -17.3239 -17.1993 -17.1993 -17.1993 -17.1993 -0.8119 -0.8119 -0.8119 -0.8119 -0.7469 -0.7469 -0.7469 -0.7469 -0.3640 -0.3640 -0.3640 -0.3640 -0.2062 -0.2062 -0.2062 -0.2062 -0.0696 -0.0696 -0.0696 -0.0696 0.2709 0.2709 0.2709 0.2709 0.5480 0.5480 0.5480 0.5480 0.5917 0.5917 0.5917 0.5917 1.0020 1.0020 1.0020 1.0020 1.0821 1.0821 1.0821 1.0821 1.1252 1.1252 1.1252 1.1252 1.3857 1.3857 1.3857 1.3857 1.4660 1.4660 1.4660 1.4660 1.5279 1.5279 1.5279 1.5279 1.7015 1.7015 1.7015 1.7015 1.8948 1.8948 1.8948 1.8948 1.9506 1.9506 1.9506 1.9506 2.0428 2.0428 2.0428 2.0428 8.1624 8.1624 8.1624 8.1624 8.1985 8.1985 8.1985 8.1985 8.2905 8.2905 8.2905 8.2905 8.3686 8.3686 8.3686 8.3686 8.4371 8.4371 8.4371 8.4371 8.5888 8.5888 8.5888 8.5888 9.7991 9.7991 9.7991 9.7991 10.1301 10.1301 10.1301 10.1301 10.1981 10.1981 10.1981 10.1981 10.5143 10.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.9992 0.9992 0.5968 0.5968 0.5968 0.5968 0.0047 0.0047 0.0047 0.0047 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 0.0000 0.0000 k = 0.3333-0.5000 0.1686 ( 24408 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5600 -31.5600 -31.5524 -31.5524 -31.5337 -31.5337 -31.5265 -31.5265 -30.8071 -30.8071 -30.7935 -30.7935 -30.7603 -30.7603 -30.7462 -30.7462 -30.6529 -30.6529 -30.6500 -30.6500 -30.6429 -30.6429 -30.6408 -30.6408 -17.6979 -17.6979 -17.6978 -17.6978 -17.6323 -17.6323 -17.6321 -17.6321 -17.4356 -17.4356 -17.4343 -17.4343 -17.3983 -17.3983 -17.3976 -17.3976 -17.3220 -17.3220 -17.3196 -17.3196 -17.1969 -17.1969 -17.1965 -17.1965 -0.8610 -0.8610 -0.8586 -0.8586 -0.6880 -0.6880 -0.6870 -0.6870 -0.3791 -0.3791 -0.3694 -0.3694 -0.2438 -0.2438 -0.2366 -0.2366 -0.0187 -0.0187 -0.0148 -0.0148 0.1940 0.1940 0.1995 0.1995 0.5607 0.5607 0.5659 0.5659 0.6646 0.6646 0.6766 0.6766 0.9784 0.9784 0.9874 0.9874 1.0963 1.0963 1.0972 1.0972 1.1572 1.1572 1.1600 1.1600 1.2724 1.2724 1.2804 1.2804 1.4941 1.4941 1.4969 1.4969 1.5676 1.5676 1.5742 1.5742 1.7047 1.7047 1.7071 1.7071 1.8206 1.8206 1.8275 1.8275 1.9815 1.9815 1.9826 1.9826 2.0393 2.0393 2.0464 2.0464 8.1660 8.1660 8.1666 8.1666 8.1853 8.1853 8.1963 8.1963 8.2938 8.2938 8.2987 8.2987 8.3646 8.3646 8.3718 8.3718 8.4288 8.4288 8.4544 8.4544 8.5803 8.5803 8.5936 8.5936 9.8525 9.8525 9.8533 9.8533 10.0245 10.0245 10.0287 10.0287 10.2787 10.2787 10.2829 10.2829 10.4613 10.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.9993 0.9993 0.5372 0.5372 0.4471 0.4471 0.0063 0.0063 0.0037 0.0037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 24496 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5560 -31.5560 -31.5560 -31.5560 -31.5304 -31.5304 -31.5304 -31.5304 -30.8002 -30.8002 -30.8002 -30.8002 -30.7547 -30.7547 -30.7547 -30.7547 -30.6474 -30.6474 -30.6474 -30.6474 -30.6447 -30.6447 -30.6447 -30.6447 -17.7048 -17.7048 -17.7048 -17.7048 -17.6261 -17.6261 -17.6261 -17.6261 -17.4285 -17.4285 -17.4285 -17.4285 -17.3733 -17.3733 -17.3733 -17.3733 -17.3329 -17.3329 -17.3329 -17.3329 -17.2132 -17.2132 -17.2132 -17.2132 -0.9080 -0.9080 -0.9080 -0.9080 -0.8107 -0.8107 -0.8107 -0.8107 -0.4213 -0.4213 -0.4213 -0.4213 -0.2197 -0.2197 -0.2197 -0.2197 -0.0620 -0.0620 -0.0620 -0.0620 0.3701 0.3701 0.3701 0.3701 0.4636 0.4636 0.4636 0.4636 0.6322 0.6322 0.6322 0.6322 1.1063 1.1063 1.1063 1.1063 1.1394 1.1394 1.1394 1.1394 1.2579 1.2579 1.2579 1.2579 1.3822 1.3822 1.3822 1.3822 1.4095 1.4095 1.4095 1.4095 1.5633 1.5633 1.5633 1.5633 1.6794 1.6794 1.6794 1.6794 1.9274 1.9274 1.9274 1.9274 1.9387 1.9387 1.9387 1.9387 2.0022 2.0022 2.0022 2.0022 8.1845 8.1845 8.1845 8.1845 8.2789 8.2789 8.2789 8.2789 8.3036 8.3036 8.3036 8.3036 8.3180 8.3180 8.3180 8.3180 8.3660 8.3660 8.3660 8.3660 8.5454 8.5454 8.5454 8.5454 9.9688 9.9688 9.9688 9.9688 9.9869 9.9869 9.9869 9.9869 10.2611 10.2611 10.2611 10.2611 10.3662 10.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7755 0.7755 0.7755 0.7755 0.3609 0.3609 0.3609 0.3609 0.1634 0.1634 0.1634 0.1634 0.0057 0.0057 0.0057 0.0057 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 =-0.5000-0.5000 0.1686 ( 24392 PWs) bands (ev): -57.0646 -57.0646 -57.0646 -57.0646 -57.0583 -57.0583 -57.0583 -57.0583 -38.5025 -38.5025 -38.5025 -38.5025 -31.5561 -31.5561 -31.5561 -31.5561 -31.5304 -31.5304 -31.5304 -31.5304 -30.8005 -30.8005 -30.8005 -30.8005 -30.7542 -30.7542 -30.7542 -30.7542 -30.6499 -30.6499 -30.6499 -30.6499 -30.6424 -30.6424 -30.6424 -30.6424 -17.6944 -17.6944 -17.6944 -17.6944 -17.6392 -17.6392 -17.6392 -17.6392 -17.4169 -17.4169 -17.4169 -17.4169 -17.3876 -17.3876 -17.3876 -17.3876 -17.3306 -17.3306 -17.3306 -17.3306 -17.2101 -17.2101 -17.2101 -17.2101 -0.9468 -0.9468 -0.9468 -0.9468 -0.7551 -0.7551 -0.7551 -0.7551 -0.3741 -0.3741 -0.3741 -0.3741 -0.2871 -0.2871 -0.2871 -0.2871 -0.0501 -0.0501 -0.0501 -0.0501 0.1703 0.1703 0.1703 0.1703 0.6067 0.6067 0.6067 0.6067 0.7466 0.7466 0.7466 0.7466 1.0461 1.0461 1.0461 1.0461 1.2183 1.2183 1.2183 1.2183 1.2670 1.2670 1.2670 1.2670 1.3812 1.3812 1.3812 1.3812 1.4142 1.4142 1.4142 1.4142 1.5559 1.5559 1.5559 1.5559 1.5810 1.5810 1.5810 1.5810 1.8416 1.8416 1.8416 1.8416 2.0009 2.0009 2.0009 2.0009 2.0313 2.0313 2.0313 2.0313 8.1845 8.1845 8.1845 8.1845 8.2822 8.2822 8.2822 8.2822 8.3012 8.3012 8.3012 8.3012 8.3151 8.3151 8.3151 8.3151 8.3696 8.3696 8.3696 8.3696 8.5471 8.5471 8.5471 8.5471 9.9921 9.9921 9.9921 9.9921 10.0162 10.0162 10.0162 10.0162 10.2358 10.2358 10.2358 10.2358 10.3265 10.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7312 0.7312 0.7312 0.7312 0.4023 0.4023 0.4023 0.4023 0.1950 0.1950 0.1950 0.1950 0.0044 0.0044 0.0044 0.0044 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 the Fermi energy is 8.2958 ev ! total energy = -1197.84963281 Ry Harris-Foulkes estimate = -1197.84963281 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -632.78245995 Ry hartree contribution = 380.54200780 Ry xc contribution = -204.10701288 Ry ewald contribution = -741.49990600 Ry smearing contrib. (-TS) = -0.00226177 Ry convergence has been achieved in 11 iterations Writing output data file LiV2F6.save init_run : 8.02s CPU 8.22s WALL ( 1 calls) electrons : 247.88s CPU 255.59s WALL ( 1 calls) Called by init_run: wfcinit : 7.43s CPU 7.54s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 216.18s CPU 222.52s WALL ( 11 calls) sum_band : 30.07s CPU 30.85s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.12s WALL ( 12 calls) newd : 1.37s CPU 1.99s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.52s WALL ( 460 calls) cegterg : 208.76s CPU 214.99s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.68s WALL ( 220 calls) addusdens : 0.93s CPU 1.44s WALL ( 11 calls) Called by *egterg: h_psi : 132.71s CPU 134.59s WALL ( 946 calls) s_psi : 10.47s CPU 10.53s WALL ( 946 calls) g_psi : 0.25s CPU 0.24s WALL ( 706 calls) cdiaghg : 43.24s CPU 43.29s WALL ( 926 calls) cegterg:over : 11.18s CPU 11.17s WALL ( 706 calls) cegterg:upda : 8.68s CPU 8.75s WALL ( 706 calls) cegterg:last : 3.59s CPU 3.62s WALL ( 220 calls) cdiaghg:chol : 1.89s CPU 1.89s WALL ( 926 calls) cdiaghg:inve : 1.50s CPU 1.49s WALL ( 926 calls) cdiaghg:para : 3.34s CPU 3.29s WALL ( 1852 calls) Called by h_psi: h_psi:vloc : 112.02s CPU 113.61s WALL ( 946 calls) h_psi:vnl : 20.13s CPU 20.42s WALL ( 946 calls) add_vuspsi : 9.45s CPU 9.76s WALL ( 946 calls) General routines calbec : 14.81s CPU 14.76s WALL ( 1166 calls) fft : 0.35s CPU 0.37s WALL ( 356 calls) ffts : 0.06s CPU 0.06s WALL ( 92 calls) fftw : 128.45s CPU 130.28s WALL ( 451248 calls) interpolate : 0.14s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 73.62s CPU 74.98s WALL ( 451696 calls) PWSCF : 4m31.39s CPU 4m42.79s WALL This run was terminated on: 17:17:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=