Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:17:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 93 26 3362 3362 489 Max 95 95 28 3366 3366 492 Sum 3381 3381 941 121089 121089 17657 bravais-lattice index = 14 lattice parameter (alat) = 11.5122 a.u. unit-cell volume = 1253.2381 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.512211 celldm(2)= 1.000000 celldm(3)= 0.821405 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 0.821405 ) 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 1.217426 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ta 13.00 180.94790 Ta( 1.00) Co 17.00 58.93320 Co( 1.00) P 5.00 30.97380 P( 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4107026 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4107026 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4107026 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4107026 ) 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4107026 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4107026 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4107026 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4107026 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2434852), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4869704), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2434852), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4869704), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2434852), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4869704), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2434852), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4869704), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2434852), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4869704), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2434852), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4869704), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 121089 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.32 Mb ( 856, 178) NL pseudopotentials 2.66 Mb ( 428, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3363) G-vector shells 0.01 Mb ( 1626) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.30 Mb ( 856, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.22 Mb ( 408, 2, 178) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 147.99248, renormalised to 148.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 96.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 1.2 total cpu time spent up to now is 48.1 secs total energy = -1714.86641712 Ry Harris-Foulkes estimate = -1715.89972025 Ry estimated scf accuracy < 1.39679012 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.1 total cpu time spent up to now is 77.1 secs total energy = -1712.37830822 Ry Harris-Foulkes estimate = -1716.63020245 Ry estimated scf accuracy < 29.48788764 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.7 total cpu time spent up to now is 102.4 secs total energy = -1715.02627519 Ry Harris-Foulkes estimate = -1716.23798175 Ry estimated scf accuracy < 7.77244282 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 121.9 secs total energy = -1715.39394999 Ry Harris-Foulkes estimate = -1715.49393493 Ry estimated scf accuracy < 0.78517531 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 139.2 secs total energy = -1715.40860403 Ry Harris-Foulkes estimate = -1715.44030473 Ry estimated scf accuracy < 0.36064838 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 155.6 secs total energy = -1715.41428013 Ry Harris-Foulkes estimate = -1715.42031694 Ry estimated scf accuracy < 0.05604372 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 3.5 total cpu time spent up to now is 174.3 secs total energy = -1715.41815574 Ry Harris-Foulkes estimate = -1715.41819404 Ry estimated scf accuracy < 0.00013717 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-08, avg # of iterations = 6.2 total cpu time spent up to now is 213.4 secs total energy = -1715.41874068 Ry Harris-Foulkes estimate = -1715.41875604 Ry estimated scf accuracy < 0.00015811 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 229.5 secs total energy = -1715.41874220 Ry Harris-Foulkes estimate = -1715.41874472 Ry estimated scf accuracy < 0.00002966 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 1.3 total cpu time spent up to now is 245.8 secs total energy = -1715.41874289 Ry Harris-Foulkes estimate = -1715.41874331 Ry estimated scf accuracy < 0.00000280 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 3.4 total cpu time spent up to now is 267.0 secs total energy = -1715.41874340 Ry Harris-Foulkes estimate = -1715.41874351 Ry estimated scf accuracy < 0.00000094 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 283.0 secs total energy = -1715.41874344 Ry Harris-Foulkes estimate = -1715.41874344 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 3.1 total cpu time spent up to now is 304.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15175 PWs) bands (ev): -73.1676 -73.1676 -73.1464 -73.1464 -48.6670 -48.6670 -48.6213 -48.6213 -48.6108 -48.6108 -48.6108 -48.6108 -48.6076 -48.6076 -48.6041 -48.6041 -48.5719 -48.5719 -48.5719 -48.5719 -38.8552 -38.8552 -38.8072 -38.8072 -37.1626 -37.1626 -37.0920 -37.0920 -37.0718 -37.0718 -37.0414 -37.0414 -21.6123 -21.6123 -21.6116 -21.6116 -21.5421 -21.5421 -21.5281 -21.5281 -21.5153 -21.5153 -21.5115 -21.5115 -21.5079 -21.5079 -21.3437 -21.3437 -13.1642 -13.1642 -13.1517 -13.1517 -13.1098 -13.1098 -13.0248 -13.0248 -13.0191 -13.0191 -12.9744 -12.9744 -12.9616 -12.9616 -12.9225 -12.9225 -12.8871 -12.8871 -12.8858 -12.8858 -12.8200 -12.8200 -12.6269 -12.6269 -12.5967 -12.5967 -12.5936 -12.5936 -12.4405 -12.4405 -12.3792 -12.3792 4.7848 4.7848 8.8703 8.8703 10.6900 10.6900 11.9643 11.9643 12.0110 12.0110 12.1435 12.1435 14.3979 14.3979 14.4144 14.4144 14.7853 14.7853 14.9986 14.9986 15.2259 15.2259 15.3414 15.3414 15.6102 15.6102 15.6287 15.6287 15.8997 15.8997 15.9664 15.9664 16.1854 16.1854 16.2140 16.2140 16.3726 16.3726 16.6646 16.6646 16.8071 16.8071 17.0389 17.0389 17.0701 17.0701 17.2759 17.2759 17.3316 17.3316 17.3653 17.3653 17.8141 17.8141 17.8683 17.8683 17.9749 17.9749 18.0381 18.0381 18.2295 18.2295 18.4781 18.4781 18.4835 18.4835 18.6123 18.6123 18.7427 18.7427 19.4441 19.4441 19.7101 19.7101 20.0650 20.0650 20.0849 20.0849 20.2835 20.2835 20.4555 20.4555 20.4932 20.4932 20.6268 20.6268 20.6798 20.6798 20.7749 20.7749 21.3571 21.3571 21.9283 21.9283 22.0214 22.0214 22.2530 22.2530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2435 ( 15131 PWs) bands (ev): -73.1651 -73.1651 -73.1483 -73.1483 -48.6610 -48.6610 -48.6200 -48.6200 -48.6101 -48.6101 -48.6089 -48.6089 -48.6071 -48.6071 -48.6071 -48.6071 -48.5756 -48.5756 -48.5756 -48.5756 -38.8502 -38.8502 -38.8112 -38.8112 -37.1515 -37.1515 -37.0900 -37.0900 -37.0738 -37.0738 -37.0534 -37.0534 -21.6030 -21.6030 -21.6021 -21.6021 -21.5274 -21.5274 -21.5254 -21.5254 -21.5220 -21.5220 -21.5184 -21.5184 -21.5135 -21.5135 -21.3623 -21.3623 -13.1534 -13.1534 -13.1373 -13.1373 -13.1109 -13.1109 -13.0852 -13.0852 -13.0290 -13.0290 -13.0002 -13.0002 -12.9354 -12.9354 -12.9002 -12.9002 -12.8620 -12.8620 -12.8308 -12.8308 -12.8061 -12.8061 -12.6437 -12.6437 -12.6143 -12.6143 -12.5586 -12.5586 -12.4488 -12.4488 -12.4420 -12.4420 5.0035 5.0035 7.9018 7.9018 11.8725 11.8725 12.1066 12.1066 12.2611 12.2611 12.3107 12.3107 13.9364 13.9364 13.9666 13.9666 14.8798 14.8798 15.0267 15.0267 15.2575 15.2575 15.3462 15.3462 15.5018 15.5018 15.6415 15.6415 15.8405 15.8405 16.1267 16.1267 16.1511 16.1511 16.2881 16.2881 16.3853 16.3853 16.7346 16.7346 16.9084 16.9084 16.9856 16.9856 17.2144 17.2144 17.3833 17.3833 17.5301 17.5301 17.6134 17.6134 17.6388 17.6388 17.6884 17.6884 17.8034 17.8034 17.8095 17.8095 18.0111 18.0111 18.2762 18.2762 18.5986 18.5986 18.9641 18.9641 19.0129 19.0129 19.0630 19.0630 19.6531 19.6531 19.9498 19.9498 20.0523 20.0523 20.1477 20.1477 20.3684 20.3684 20.4587 20.4587 20.5916 20.5916 20.8970 20.8970 20.9916 20.9916 21.0288 21.0288 21.5652 21.5652 21.7395 21.7395 22.2854 22.2854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4870 ( 15163 PWs) bands (ev): -73.1601 -73.1601 -73.1539 -73.1539 -48.6453 -48.6453 -48.6259 -48.6259 -48.6166 -48.6166 -48.6123 -48.6123 -48.5974 -48.5974 -48.5974 -48.5974 -48.5854 -48.5854 -48.5854 -48.5854 -38.8376 -38.8376 -38.8226 -38.8226 -37.1221 -37.1221 -37.0850 -37.0850 -37.0847 -37.0847 -37.0789 -37.0789 -21.5787 -21.5787 -21.5770 -21.5770 -21.5487 -21.5487 -21.5452 -21.5452 -21.5241 -21.5241 -21.5190 -21.5190 -21.4727 -21.4727 -21.4115 -21.4115 -13.1633 -13.1633 -13.1466 -13.1466 -13.1288 -13.1288 -13.0959 -13.0959 -13.0183 -13.0183 -13.0065 -13.0065 -12.8937 -12.8937 -12.8556 -12.8556 -12.8355 -12.8355 -12.7841 -12.7841 -12.7454 -12.7454 -12.7056 -12.7056 -12.6170 -12.6170 -12.5742 -12.5742 -12.5140 -12.5140 -12.4737 -12.4737 5.6382 5.6382 6.6357 6.6357 12.5273 12.5273 12.6301 12.6301 13.0777 13.0777 13.1826 13.1826 13.2425 13.2425 13.4330 13.4330 14.6542 14.6542 14.7326 14.7326 14.9827 14.9827 15.6350 15.6350 15.8995 15.8995 16.0418 16.0418 16.0442 16.0442 16.0819 16.0819 16.2534 16.2534 16.3092 16.3092 16.4037 16.4037 16.5741 16.5741 16.8752 16.8752 16.9018 16.9018 16.9875 16.9875 17.2027 17.2027 17.2338 17.2338 17.2649 17.2649 17.3809 17.3809 17.6352 17.6352 17.7862 17.7862 17.9147 17.9147 18.0848 18.0848 18.1612 18.1612 18.5036 18.5036 18.6490 18.6490 18.9232 18.9232 19.3867 19.3867 19.5330 19.5330 19.8603 19.8603 20.0430 20.0430 20.2056 20.2056 20.2624 20.2624 20.4609 20.4609 20.5589 20.5589 20.6893 20.6893 20.9163 20.9163 21.0671 21.0671 21.8961 21.8961 22.0344 22.0344 22.1968 22.1968 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15151 PWs) bands (ev): -73.1674 -73.1674 -73.1463 -73.1463 -48.6619 -48.6619 -48.6291 -48.6291 -48.6210 -48.6210 -48.6158 -48.6158 -48.5960 -48.5960 -48.5923 -48.5923 -48.5753 -48.5753 -48.5740 -48.5740 -38.8552 -38.8552 -38.8072 -38.8072 -37.1625 -37.1625 -37.0919 -37.0919 -37.0719 -37.0719 -37.0414 -37.0414 -21.6076 -21.6076 -21.6032 -21.6032 -21.5645 -21.5645 -21.5555 -21.5555 -21.5105 -21.5105 -21.5086 -21.5086 -21.4621 -21.4621 -21.3603 -21.3603 -13.1533 -13.1533 -13.1348 -13.1348 -13.1189 -13.1189 -13.0646 -13.0646 -13.0282 -13.0282 -13.0084 -13.0084 -12.9246 -12.9246 -12.9125 -12.9125 -12.8894 -12.8894 -12.8313 -12.8313 -12.7987 -12.7987 -12.6640 -12.6640 -12.6109 -12.6109 -12.5422 -12.5422 -12.4764 -12.4764 -12.4041 -12.4041 4.8373 4.8373 8.8818 8.8818 10.7469 10.7469 11.1947 11.1947 12.1865 12.1865 12.9840 12.9840 14.2594 14.2594 14.3790 14.3790 14.4444 14.4444 15.1172 15.1172 15.1947 15.1947 15.2360 15.2360 15.4579 15.4579 15.7619 15.7619 15.7930 15.7930 15.8397 15.8397 15.9756 15.9756 16.2142 16.2142 16.4240 16.4240 16.4317 16.4317 16.9176 16.9176 17.0262 17.0262 17.0538 17.0538 17.2583 17.2583 17.5150 17.5150 17.6536 17.6536 17.7798 17.7798 17.8724 17.8724 17.9308 17.9308 18.0081 18.0081 18.0578 18.0578 18.3400 18.3400 18.5708 18.5708 18.6496 18.6496 19.2532 19.2532 19.5727 19.5727 19.8208 19.8208 19.9835 19.9835 20.0477 20.0477 20.1210 20.1210 20.3083 20.3083 20.3977 20.3977 20.8533 20.8533 21.2159 21.2159 21.2970 21.2970 21.4542 21.4542 21.5138 21.5138 22.3222 22.3222 22.3259 22.3259 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 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 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 0.2435 ( 15146 PWs) bands (ev): -73.1653 -73.1653 -73.1484 -73.1484 -48.6563 -48.6563 -48.6260 -48.6260 -48.6199 -48.6199 -48.6156 -48.6156 -48.5985 -48.5985 -48.5931 -48.5931 -48.5789 -48.5789 -48.5773 -48.5773 -38.8502 -38.8502 -38.8113 -38.8113 -37.1515 -37.1515 -37.0900 -37.0900 -37.0738 -37.0738 -37.0534 -37.0534 -21.5993 -21.5993 -21.5938 -21.5938 -21.5633 -21.5633 -21.5442 -21.5442 -21.5126 -21.5126 -21.5105 -21.5105 -21.4724 -21.4724 -21.3778 -21.3778 -13.1537 -13.1537 -13.1240 -13.1240 -13.1170 -13.1170 -13.0865 -13.0865 -13.0414 -13.0414 -13.0188 -13.0188 -12.9169 -12.9169 -12.8795 -12.8795 -12.8492 -12.8492 -12.8216 -12.8216 -12.7871 -12.7871 -12.6726 -12.6726 -12.6068 -12.6068 -12.5428 -12.5428 -12.5029 -12.5029 -12.4411 -12.4411 5.0479 5.0479 7.9072 7.9072 11.4554 11.4554 11.9659 11.9659 12.2786 12.2786 13.1988 13.1988 13.8182 13.8182 13.9620 13.9620 14.6786 14.6786 15.0312 15.0312 15.1578 15.1578 15.2521 15.2521 15.5865 15.5865 15.7312 15.7312 15.8361 15.8361 15.9202 15.9202 16.0264 16.0264 16.2738 16.2738 16.3958 16.3958 16.6078 16.6078 16.9030 16.9030 17.0781 17.0781 17.0987 17.0987 17.2340 17.2340 17.3451 17.3451 17.4687 17.4687 17.6177 17.6177 17.7915 17.7915 17.8881 17.8881 17.9498 17.9498 18.1453 18.1453 18.2513 18.2513 18.6683 18.6683 18.7425 18.7425 18.9062 18.9062 19.1888 19.1888 19.4874 19.4874 19.9455 19.9455 20.1141 20.1141 20.2786 20.2786 20.6644 20.6644 20.7803 20.7803 20.9103 20.9103 21.0643 21.0643 21.2166 21.2166 21.2876 21.2876 21.5738 21.5738 21.8925 21.8925 22.2452 22.2452 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4870 ( 15146 PWs) bands (ev): -73.1604 -73.1604 -73.1533 -73.1533 -48.6417 -48.6417 -48.6246 -48.6246 -48.6199 -48.6199 -48.6179 -48.6179 -48.5956 -48.5956 -48.5929 -48.5929 -48.5871 -48.5871 -48.5859 -48.5859 -38.8374 -38.8374 -38.8227 -38.8227 -37.1220 -37.1220 -37.0851 -37.0851 -37.0847 -37.0847 -37.0788 -37.0788 -21.5776 -21.5776 -21.5733 -21.5733 -21.5625 -21.5625 -21.5513 -21.5513 -21.5126 -21.5126 -21.4962 -21.4962 -21.4795 -21.4795 -21.4238 -21.4238 -13.1687 -13.1687 -13.1569 -13.1569 -13.1212 -13.1212 -13.0793 -13.0793 -13.0260 -13.0260 -12.9882 -12.9882 -12.8799 -12.8799 -12.8578 -12.8578 -12.8219 -12.8219 -12.7906 -12.7906 -12.7509 -12.7509 -12.7170 -12.7170 -12.6025 -12.6025 -12.5805 -12.5805 -12.5310 -12.5310 -12.4891 -12.4891 5.6642 5.6642 6.6451 6.6451 12.1635 12.1635 12.5805 12.5805 13.0631 13.0631 13.1270 13.1270 13.7583 13.7583 13.8256 13.8256 14.7347 14.7347 14.7848 14.7848 14.8665 14.8665 15.5904 15.5904 15.8102 15.8102 15.9648 15.9648 16.0329 16.0329 16.0784 16.0784 16.2394 16.2394 16.3027 16.3027 16.3947 16.3947 16.5240 16.5240 16.6255 16.6255 16.6922 16.6922 16.9588 16.9588 17.0060 17.0060 17.0622 17.0622 17.2081 17.2081 17.4412 17.4412 17.5198 17.5198 17.5761 17.5761 17.8560 17.8560 18.0537 18.0537 18.4230 18.4230 18.5193 18.5193 18.6426 18.6426 19.0873 19.0873 19.3867 19.3867 19.4795 19.4795 19.7236 19.7236 19.7605 19.7605 20.1414 20.1414 20.2679 20.2679 20.8413 20.8413 21.1417 21.1417 21.3898 21.3898 21.4599 21.4599 21.6153 21.6153 21.7447 21.7447 21.9465 21.9465 22.0728 22.0728 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 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 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 ( 15128 PWs) bands (ev): -73.1673 -73.1673 -73.1460 -73.1460 -48.6486 -48.6486 -48.6477 -48.6477 -48.6197 -48.6197 -48.6195 -48.6195 -48.5845 -48.5845 -48.5844 -48.5844 -48.5806 -48.5806 -48.5805 -48.5805 -38.8551 -38.8551 -38.8071 -38.8071 -37.1625 -37.1625 -37.0920 -37.0920 -37.0718 -37.0718 -37.0413 -37.0413 -21.5932 -21.5932 -21.5926 -21.5926 -21.5818 -21.5818 -21.5802 -21.5802 -21.5082 -21.5082 -21.5072 -21.5072 -21.4047 -21.4047 -21.4041 -21.4041 -13.1370 -13.1370 -13.1245 -13.1245 -13.1035 -13.1035 -13.1033 -13.1033 -13.0393 -13.0393 -13.0384 -13.0384 -12.9258 -12.9258 -12.9208 -12.9208 -12.8213 -12.8213 -12.8046 -12.8046 -12.7492 -12.7492 -12.7365 -12.7365 -12.5748 -12.5748 -12.5603 -12.5603 -12.4691 -12.4691 -12.4580 -12.4580 4.8913 4.8913 8.8933 8.8933 10.8046 10.8046 10.8637 10.8637 12.3496 12.3496 13.5095 13.5095 14.0202 14.0202 14.1468 14.1468 14.4637 14.4637 14.8486 14.8486 15.1739 15.1739 15.2785 15.2785 15.5757 15.5757 15.6410 15.6410 15.6513 15.6513 15.7536 15.7536 15.8702 15.8702 16.1067 16.1067 16.4738 16.4738 16.4944 16.4944 16.6317 16.6317 16.8122 16.8122 17.3055 17.3055 17.3210 17.3210 17.6919 17.6919 17.8803 17.8803 17.9059 17.9059 17.9235 17.9235 18.0293 18.0293 18.0880 18.0880 18.1851 18.1851 18.3212 18.3212 18.4848 18.4848 18.6106 18.6106 19.0935 19.0935 19.4812 19.4812 19.6641 19.6641 19.7983 19.7983 20.0653 20.0653 20.2470 20.2470 20.3017 20.3017 20.7531 20.7531 20.9972 20.9972 21.2185 21.2185 21.3912 21.3912 22.0312 22.0312 22.1745 22.1745 22.2456 22.2456 22.3954 22.3954 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 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 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 0.2435 ( 15184 PWs) bands (ev): -73.1657 -73.1657 -73.1486 -73.1486 -48.6439 -48.6439 -48.6431 -48.6431 -48.6190 -48.6190 -48.6189 -48.6189 -48.5875 -48.5875 -48.5875 -48.5875 -48.5829 -48.5829 -48.5828 -48.5828 -38.8502 -38.8502 -38.8114 -38.8114 -37.1515 -37.1515 -37.0901 -37.0901 -37.0739 -37.0739 -37.0535 -37.0535 -21.5882 -21.5882 -21.5868 -21.5868 -21.5724 -21.5724 -21.5700 -21.5700 -21.5099 -21.5099 -21.5085 -21.5085 -21.4200 -21.4200 -21.4180 -21.4180 -13.1546 -13.1546 -13.1300 -13.1300 -13.0874 -13.0874 -13.0804 -13.0804 -13.0595 -13.0595 -13.0543 -13.0543 -12.8995 -12.8995 -12.8655 -12.8655 -12.8318 -12.8318 -12.8076 -12.8076 -12.7355 -12.7355 -12.7225 -12.7225 -12.5957 -12.5957 -12.5741 -12.5741 -12.5006 -12.5006 -12.4673 -12.4673 5.0933 5.0933 7.9125 7.9125 11.1560 11.1560 12.0669 12.0669 12.3853 12.3853 13.6808 13.6808 13.7624 13.7624 13.9876 13.9876 14.4629 14.4629 14.8477 14.8477 14.9724 14.9724 15.4432 15.4432 15.6167 15.6167 15.6458 15.6458 15.6822 15.6822 15.8805 15.8805 16.0614 16.0614 16.1363 16.1363 16.3688 16.3688 16.3990 16.3990 16.7955 16.7955 17.0898 17.0898 17.1976 17.1976 17.3239 17.3239 17.3646 17.3646 17.5333 17.5333 17.5571 17.5571 17.7719 17.7719 17.9308 17.9308 17.9880 17.9880 18.2960 18.2960 18.3214 18.3214 18.5158 18.5158 18.6154 18.6154 18.9855 18.9855 19.0858 19.0858 19.4591 19.4591 19.6413 19.6413 20.1133 20.1133 20.4970 20.4970 20.6652 20.6652 20.9007 20.9007 21.0757 21.0757 21.2564 21.2564 21.6651 21.6651 21.7573 21.7573 21.9779 21.9779 22.3100 22.3100 22.3490 22.3490 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 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 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 0.4870 ( 15132 PWs) bands (ev): -73.1602 -73.1602 -73.1534 -73.1534 -48.6323 -48.6323 -48.6318 -48.6318 -48.6213 -48.6213 -48.6212 -48.6212 -48.5914 -48.5914 -48.5913 -48.5913 -48.5882 -48.5882 -48.5881 -48.5881 -38.8374 -38.8374 -38.8227 -38.8227 -37.1220 -37.1220 -37.0851 -37.0851 -37.0846 -37.0846 -37.0788 -37.0788 -21.5752 -21.5752 -21.5728 -21.5728 -21.5637 -21.5637 -21.5608 -21.5608 -21.4972 -21.4972 -21.4947 -21.4947 -21.4576 -21.4576 -21.4545 -21.4545 -13.1676 -13.1676 -13.1562 -13.1562 -13.1187 -13.1187 -13.1067 -13.1067 -12.9887 -12.9887 -12.9577 -12.9577 -12.8969 -12.8969 -12.8514 -12.8514 -12.8250 -12.8250 -12.7839 -12.7839 -12.7536 -12.7536 -12.7281 -12.7281 -12.6003 -12.6003 -12.5716 -12.5716 -12.5472 -12.5472 -12.5116 -12.5116 5.6902 5.6902 6.6542 6.6542 11.9735 11.9735 12.5770 12.5770 13.0173 13.0173 13.1201 13.1201 14.0522 14.0522 14.3273 14.3273 14.7018 14.7018 14.7565 14.7565 14.8668 14.8668 15.6973 15.6973 15.7355 15.7355 15.7682 15.7682 15.8736 15.8736 15.9815 15.9815 16.1068 16.1068 16.2449 16.2449 16.2653 16.2653 16.4655 16.4655 16.4784 16.4784 16.5708 16.5708 16.8545 16.8545 16.9212 16.9212 17.2241 17.2241 17.3334 17.3334 17.4777 17.4777 17.5230 17.5230 17.7341 17.7341 17.8061 17.8061 17.9472 17.9472 18.3382 18.3382 18.6031 18.6031 18.7596 18.7596 18.8790 18.8790 18.9470 18.9470 19.1789 19.1789 19.3343 19.3343 20.2757 20.2757 20.4859 20.4859 20.7030 20.7030 21.0140 21.0140 21.4053 21.4053 21.5658 21.5658 21.7240 21.7240 21.8528 21.8528 21.9909 21.9909 22.1614 22.1614 22.3097 22.3097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0744 0.0744 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 15141 PWs) bands (ev): -73.1673 -73.1673 -73.1463 -73.1463 -48.6581 -48.6581 -48.6365 -48.6365 -48.6200 -48.6200 -48.6106 -48.6106 -48.6035 -48.6035 -48.5824 -48.5824 -48.5823 -48.5823 -48.5719 -48.5719 -38.8552 -38.8552 -38.8071 -38.8071 -37.1625 -37.1625 -37.0919 -37.0919 -37.0719 -37.0719 -37.0413 -37.0413 -21.6123 -21.6123 -21.5880 -21.5880 -21.5868 -21.5868 -21.5445 -21.5445 -21.5104 -21.5104 -21.5088 -21.5088 -21.4469 -21.4469 -21.3743 -21.3743 -13.1426 -13.1426 -13.1294 -13.1294 -13.1137 -13.1137 -13.0944 -13.0944 -13.0123 -13.0123 -13.0072 -13.0072 -12.9379 -12.9379 -12.9067 -12.9067 -12.8557 -12.8557 -12.8161 -12.8161 -12.8067 -12.8067 -12.6788 -12.6788 -12.6244 -12.6244 -12.5269 -12.5269 -12.5044 -12.5044 -12.4090 -12.4090 4.8822 4.8822 8.8902 8.8902 10.7932 10.7932 11.2426 11.2426 11.7470 11.7470 13.5812 13.5812 14.1736 14.1736 14.2798 14.2798 14.4394 14.4394 14.9209 14.9209 15.0844 15.0844 15.3982 15.3982 15.4523 15.4523 15.5299 15.5299 15.6144 15.6144 15.7687 15.7687 15.9883 15.9883 16.2549 16.2549 16.3259 16.3259 16.4540 16.4540 16.7541 16.7541 16.9678 16.9678 17.0351 17.0351 17.2954 17.2954 17.6479 17.6479 17.8128 17.8128 17.9052 17.9052 17.9644 17.9644 17.9714 17.9714 18.0349 18.0349 18.2013 18.2013 18.3063 18.3063 18.5131 18.5131 18.6716 18.6716 19.3120 19.3120 19.5313 19.5313 19.6343 19.6343 19.9416 19.9416 20.0304 20.0304 20.2290 20.2290 20.4635 20.4635 20.5704 20.5704 20.6720 20.6720 21.1214 21.1214 21.6305 21.6305 21.8084 21.8084 22.0413 22.0413 22.1203 22.1203 22.2065 22.2065 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 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 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 0.2435 ( 15155 PWs) bands (ev): -73.1653 -73.1653 -73.1485 -73.1485 -48.6527 -48.6527 -48.6331 -48.6331 -48.6190 -48.6190 -48.6082 -48.6082 -48.6070 -48.6070 -48.5851 -48.5851 -48.5848 -48.5848 -48.5756 -48.5756 -38.8502 -38.8502 -38.8113 -38.8113 -37.1515 -37.1515 -37.0900 -37.0900 -37.0739 -37.0739 -37.0535 -37.0535 -21.6027 -21.6027 -21.5824 -21.5824 -21.5786 -21.5786 -21.5301 -21.5301 -21.5198 -21.5198 -21.5115 -21.5115 -21.4576 -21.4576 -21.3908 -21.3908 -13.1440 -13.1440 -13.1293 -13.1293 -13.1188 -13.1188 -13.0816 -13.0816 -13.0319 -13.0319 -13.0138 -13.0138 -12.9146 -12.9146 -12.8838 -12.8838 -12.8441 -12.8441 -12.8125 -12.8125 -12.7813 -12.7813 -12.6948 -12.6948 -12.6090 -12.6090 -12.5483 -12.5483 -12.5195 -12.5195 -12.4383 -12.4383 5.0856 5.0856 7.9109 7.9109 11.4941 11.4941 11.9215 11.9215 12.0421 12.0421 13.6662 13.6662 13.7849 13.7849 13.9138 13.9138 14.8521 14.8521 14.9667 14.9667 15.0468 15.0468 15.1293 15.1293 15.5631 15.5631 15.6038 15.6038 15.7106 15.7106 15.8355 15.8355 16.0277 16.0277 16.2547 16.2547 16.4489 16.4489 16.5761 16.5761 16.7741 16.7741 16.9743 16.9743 17.0192 17.0192 17.2997 17.2997 17.3518 17.3518 17.5356 17.5356 17.6116 17.6116 17.7442 17.7442 17.7906 17.7906 17.9968 17.9968 18.3275 18.3275 18.4016 18.4016 18.5208 18.5208 18.7846 18.7846 19.0167 19.0167 19.2425 19.2425 19.3768 19.3768 19.9084 19.9084 20.0601 20.0601 20.4413 20.4413 20.6864 20.6864 20.7074 20.7074 20.9516 20.9516 21.2836 21.2836 21.3793 21.3793 21.5813 21.5813 21.8711 21.8711 21.9470 21.9470 22.0603 22.0603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4870 ( 15149 PWs) bands (ev): -73.1601 -73.1601 -73.1537 -73.1537 -48.6389 -48.6389 -48.6262 -48.6262 -48.6201 -48.6201 -48.6185 -48.6185 -48.5973 -48.5973 -48.5899 -48.5899 -48.5893 -48.5893 -48.5853 -48.5853 -38.8375 -38.8375 -38.8227 -38.8227 -37.1221 -37.1221 -37.0850 -37.0850 -37.0847 -37.0847 -37.0789 -37.0789 -21.5776 -21.5776 -21.5714 -21.5714 -21.5664 -21.5664 -21.5459 -21.5459 -21.5089 -21.5089 -21.4930 -21.4930 -21.4795 -21.4795 -21.4340 -21.4340 -13.1691 -13.1691 -13.1465 -13.1465 -13.1068 -13.1068 -13.0658 -13.0658 -13.0270 -13.0270 -12.9967 -12.9967 -12.8885 -12.8885 -12.8477 -12.8477 -12.8228 -12.8228 -12.8032 -12.8032 -12.7564 -12.7564 -12.7258 -12.7258 -12.5935 -12.5935 -12.5816 -12.5816 -12.5387 -12.5387 -12.4948 -12.4948 5.6854 5.6854 6.6518 6.6518 12.1745 12.1745 12.4297 12.4297 13.0439 13.0439 13.1167 13.1167 13.9784 13.9784 13.9898 13.9898 14.5172 14.5172 14.9830 14.9830 15.2315 15.2315 15.4995 15.4995 15.7365 15.7365 15.8228 15.8228 15.9482 15.9482 16.0170 16.0170 16.1424 16.1424 16.2251 16.2251 16.3089 16.3089 16.3704 16.3704 16.6123 16.6123 16.7219 16.7219 16.8127 16.8127 16.8581 16.8581 17.0052 17.0052 17.2336 17.2336 17.4650 17.4650 17.5197 17.5197 17.7408 17.7408 17.8134 17.8134 18.0870 18.0870 18.4115 18.4115 18.7091 18.7091 18.8047 18.8047 18.9016 18.9016 19.2795 19.2795 19.3726 19.3726 19.4195 19.4195 19.9547 19.9547 20.3127 20.3127 20.5754 20.5754 21.0658 21.0658 21.2061 21.2061 21.3317 21.3317 21.4461 21.4461 21.7112 21.7112 21.8010 21.8010 22.0035 22.0035 22.1597 22.1597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9499 0.9499 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15126 PWs) bands (ev): -73.1671 -73.1671 -73.1463 -73.1463 -48.6484 -48.6484 -48.6479 -48.6479 -48.6166 -48.6166 -48.6161 -48.6161 -48.5937 -48.5937 -48.5934 -48.5934 -48.5746 -48.5746 -48.5746 -48.5746 -38.8552 -38.8552 -38.8071 -38.8071 -37.1625 -37.1625 -37.0918 -37.0918 -37.0719 -37.0719 -37.0413 -37.0413 -21.6070 -21.6070 -21.6055 -21.6055 -21.5635 -21.5635 -21.5605 -21.5605 -21.5089 -21.5089 -21.5070 -21.5070 -21.4123 -21.4123 -21.4071 -21.4071 -13.1347 -13.1347 -13.1228 -13.1228 -13.1183 -13.1183 -13.0947 -13.0947 -13.0158 -13.0158 -13.0056 -13.0056 -12.9412 -12.9412 -12.9153 -12.9153 -12.8266 -12.8266 -12.8215 -12.8215 -12.7470 -12.7470 -12.7256 -12.7256 -12.6076 -12.6076 -12.5993 -12.5993 -12.4620 -12.4620 -12.4322 -12.4322 4.9283 4.9283 8.8986 8.8986 10.8380 10.8380 11.1011 11.1011 11.7901 11.7901 13.6151 13.6151 14.1512 14.1512 14.2802 14.2802 14.4639 14.4639 14.7580 14.7580 15.1270 15.1270 15.1728 15.1728 15.4288 15.4288 15.4778 15.4778 15.6838 15.6838 15.7947 15.7947 15.9347 15.9347 16.1791 16.1791 16.4126 16.4126 16.4871 16.4871 16.6982 16.6982 16.7637 16.7637 17.0655 17.0655 17.1559 17.1559 17.8505 17.8505 17.8917 17.8917 17.9126 17.9126 18.0523 18.0523 18.0638 18.0638 18.0823 18.0823 18.2904 18.2904 18.4577 18.4577 18.5927 18.5927 18.7160 18.7160 19.0940 19.0940 19.2977 19.2977 19.4177 19.4177 19.9864 19.9864 20.0106 20.0106 20.2705 20.2705 20.4347 20.4347 20.6203 20.6203 21.0395 21.0395 21.4040 21.4040 21.8015 21.8015 21.9027 21.9027 22.0220 22.0220 22.2450 22.2450 22.4350 22.4350 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2435 ( 15154 PWs) bands (ev): -73.1655 -73.1655 -73.1484 -73.1484 -48.6439 -48.6439 -48.6435 -48.6435 -48.6157 -48.6157 -48.6153 -48.6153 -48.5959 -48.5959 -48.5955 -48.5955 -48.5780 -48.5780 -48.5779 -48.5779 -38.8502 -38.8502 -38.8114 -38.8114 -37.1515 -37.1515 -37.0900 -37.0900 -37.0738 -37.0738 -37.0535 -37.0535 -21.5985 -21.5985 -21.5969 -21.5969 -21.5549 -21.5549 -21.5519 -21.5519 -21.5130 -21.5130 -21.5113 -21.5113 -21.4261 -21.4261 -21.4210 -21.4210 -13.1428 -13.1428 -13.1358 -13.1358 -13.1051 -13.1051 -13.0639 -13.0639 -13.0361 -13.0361 -13.0226 -13.0226 -12.9048 -12.9048 -12.8874 -12.8874 -12.8398 -12.8398 -12.8039 -12.8039 -12.7488 -12.7488 -12.7288 -12.7288 -12.6122 -12.6122 -12.6005 -12.6005 -12.4865 -12.4865 -12.4505 -12.4505 5.1241 5.1241 7.9144 7.9144 11.3612 11.3612 11.9571 11.9571 12.1181 12.1181 13.5577 13.5577 13.8675 13.8675 14.1619 14.1619 14.5722 14.5722 14.9260 14.9260 14.9610 14.9610 15.3411 15.3411 15.4370 15.4370 15.5213 15.5213 15.6169 15.6169 15.8262 15.8262 16.1852 16.1852 16.2776 16.2776 16.4593 16.4593 16.4741 16.4741 16.7341 16.7341 16.8043 16.8043 16.9864 16.9864 17.0716 17.0716 17.3733 17.3733 17.5766 17.5766 17.6905 17.6905 17.8610 17.8610 17.8939 17.8939 18.1731 18.1731 18.2634 18.2634 18.4083 18.4083 18.5575 18.5575 18.7610 18.7610 18.9847 18.9847 19.2175 19.2175 19.4455 19.4455 19.4958 19.4958 20.0581 20.0581 20.4980 20.4980 20.7822 20.7822 20.8418 20.8418 21.0337 21.0337 21.3012 21.3012 21.6330 21.6330 21.7587 21.7587 21.9706 21.9706 22.3127 22.3127 22.4183 22.4183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4870 ( 15122 PWs) bands (ev): -73.1599 -73.1599 -73.1535 -73.1535 -48.6323 -48.6323 -48.6321 -48.6321 -48.6198 -48.6198 -48.6197 -48.6197 -48.5949 -48.5949 -48.5944 -48.5944 -48.5864 -48.5864 -48.5861 -48.5861 -38.8375 -38.8375 -38.8226 -38.8226 -37.1221 -37.1221 -37.0850 -37.0850 -37.0846 -37.0846 -37.0788 -37.0788 -21.5773 -21.5773 -21.5754 -21.5754 -21.5545 -21.5545 -21.5522 -21.5522 -21.5011 -21.5011 -21.4975 -21.4975 -21.4615 -21.4615 -21.4567 -21.4567 -13.1594 -13.1594 -13.1332 -13.1332 -13.1071 -13.1071 -13.0802 -13.0802 -13.0045 -13.0045 -12.9752 -12.9752 -12.9053 -12.9053 -12.8704 -12.8704 -12.8276 -12.8276 -12.7945 -12.7945 -12.7582 -12.7582 -12.7379 -12.7379 -12.5944 -12.5944 -12.5750 -12.5750 -12.5405 -12.5405 -12.5049 -12.5049 5.7068 5.7068 6.6585 6.6585 12.1077 12.1077 12.4266 12.4266 13.0460 13.0460 13.1396 13.1396 14.0176 14.0176 14.2328 14.2328 14.3386 14.3386 15.1185 15.1185 15.2826 15.2826 15.5818 15.5818 15.7051 15.7051 15.8279 15.8279 15.8812 15.8812 15.9018 15.9018 15.9793 15.9793 16.2612 16.2612 16.3209 16.3209 16.4418 16.4418 16.4719 16.4719 16.5352 16.5352 16.7487 16.7487 16.8270 16.8270 17.0080 17.0080 17.1708 17.1708 17.3762 17.3762 17.6392 17.6392 17.6992 17.6992 17.9901 17.9901 18.3107 18.3107 18.4826 18.4826 18.5753 18.5753 18.7872 18.7872 18.8890 18.8890 18.9460 18.9460 19.1079 19.1079 19.2449 19.2449 20.2689 20.2689 20.6108 20.6108 20.8028 20.8028 21.0116 21.0116 21.2468 21.2468 21.3152 21.3152 21.4372 21.4372 21.7155 21.7155 22.0935 22.0935 22.1760 22.1760 22.2680 22.2680 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0371 0.0371 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 15152 PWs) bands (ev): -73.1671 -73.1671 -73.1468 -73.1468 -48.6482 -48.6482 -48.6482 -48.6482 -48.6112 -48.6112 -48.6098 -48.6098 -48.6021 -48.6021 -48.6021 -48.6021 -48.5720 -48.5720 -48.5720 -48.5720 -38.8553 -38.8553 -38.8071 -38.8071 -37.1625 -37.1625 -37.0919 -37.0919 -37.0721 -37.0721 -37.0413 -37.0413 -21.6136 -21.6136 -21.6115 -21.6115 -21.5514 -21.5514 -21.5478 -21.5478 -21.5096 -21.5096 -21.5066 -21.5066 -21.4194 -21.4194 -21.4116 -21.4116 -13.1377 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21.8466 21.8466 21.8663 21.8663 22.5526 22.5526 22.7267 22.7267 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 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-12.7562 -12.7283 -12.7283 -12.6269 -12.6269 -12.6227 -12.6227 -12.4761 -12.4761 -12.4379 -12.4379 5.1555 5.1555 7.9165 7.9165 11.5761 11.5761 11.7273 11.7273 12.1730 12.1730 13.2752 13.2752 13.9718 13.9718 14.0155 14.0155 14.8870 14.8870 14.8897 14.8897 15.1062 15.1062 15.1095 15.1095 15.1558 15.1558 15.5364 15.5364 15.7442 15.7442 15.8395 15.8395 16.2685 16.2685 16.3310 16.3310 16.5361 16.5361 16.6639 16.6639 16.6911 16.6911 16.7538 16.7538 16.8768 16.8768 16.9328 16.9328 17.1608 17.1608 17.6528 17.6528 17.6732 17.6732 17.8387 17.8387 18.0372 18.0372 18.0534 18.0534 18.2844 18.2844 18.5983 18.5983 18.7294 18.7294 18.7310 18.7310 19.0119 19.0119 19.1878 19.1878 19.2615 19.2615 19.3639 19.3639 19.9551 19.9551 20.5745 20.5745 20.6616 20.6616 20.8386 20.8386 21.2303 21.2303 21.5444 21.5444 21.6349 21.6349 21.6457 21.6457 21.6845 21.6845 22.4401 22.4401 22.6453 22.6453 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 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4870 ( 15072 PWs) bands (ev): -73.1593 -73.1593 -73.1533 -73.1533 -48.6323 -48.6323 -48.6323 -48.6323 -48.6180 -48.6180 -48.6180 -48.6180 -48.5977 -48.5977 -48.5967 -48.5967 -48.5856 -48.5856 -48.5850 -48.5850 -38.8374 -38.8374 -38.8224 -38.8224 -37.1220 -37.1220 -37.0848 -37.0848 -37.0845 -37.0845 -37.0788 -37.0788 -21.5783 -21.5783 -21.5759 -21.5759 -21.5462 -21.5462 -21.5435 -21.5435 -21.5062 -21.5062 -21.5012 -21.5012 -21.4654 -21.4654 -21.4592 -21.4592 -13.1331 -13.1331 -13.1171 -13.1171 -13.1044 -13.1044 -13.0541 -13.0541 -12.9970 -12.9970 -12.9887 -12.9887 -12.9264 -12.9264 -12.9201 -12.9201 -12.8266 -12.8266 -12.7922 -12.7922 -12.7610 -12.7610 -12.7491 -12.7491 -12.5897 -12.5897 -12.5775 -12.5775 -12.5347 -12.5347 -12.4990 -12.4990 5.7236 5.7236 6.6628 6.6628 12.2214 12.2214 12.3405 12.3405 13.1268 13.1268 13.2078 13.2078 13.7099 13.7099 14.1670 14.1670 14.2716 14.2716 15.3044 15.3044 15.6214 15.6214 15.6804 15.6804 15.7242 15.7242 15.7320 15.7320 15.7789 15.7789 15.8233 15.8233 15.8376 15.8376 16.3718 16.3718 16.3800 16.3800 16.4025 16.4025 16.5361 16.5361 16.6177 16.6177 16.6694 16.6694 16.7099 16.7099 16.7719 16.7719 17.1154 17.1154 17.4715 17.4715 17.5302 17.5302 17.8919 17.8919 17.9432 17.9432 18.4080 18.4080 18.6653 18.6653 18.6767 18.6767 18.7318 18.7318 18.8495 18.8495 18.9963 18.9963 19.0376 19.0376 19.1393 19.1393 20.2271 20.2271 20.3710 20.3710 20.4798 20.4798 21.1667 21.1667 21.1689 21.1689 21.3356 21.3356 21.4215 21.4215 21.4601 21.4601 21.9778 21.9778 22.2481 22.2481 22.2852 22.2852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.4132 0.4132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.8447 ev ! total energy = -1715.41874344 Ry Harris-Foulkes estimate = -1715.41874345 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -557.88095571 Ry hartree contribution = 360.29066679 Ry xc contribution = -393.89423292 Ry ewald contribution = -1123.93402543 Ry smearing contrib. (-TS) = -0.00019617 Ry convergence has been achieved in 13 iterations Writing output data file Ta4CoP.save init_run : 7.35s CPU 7.76s WALL ( 1 calls) electrons : 291.73s CPU 294.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.90s CPU 7.08s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 254.29s CPU 256.49s WALL ( 14 calls) sum_band : 34.93s CPU 35.15s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.09s WALL ( 14 calls) newd : 2.46s CPU 2.51s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.84s WALL ( 522 calls) cegterg : 240.99s CPU 242.41s WALL ( 252 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.23s WALL ( 252 calls) addusdens : 1.25s CPU 1.28s WALL ( 14 calls) Called by *egterg: h_psi : 143.38s CPU 144.25s WALL ( 925 calls) s_psi : 19.35s CPU 19.31s WALL ( 925 calls) g_psi : 0.32s CPU 0.36s WALL ( 655 calls) cdiaghg : 45.47s CPU 46.12s WALL ( 889 calls) cegterg:over : 13.19s CPU 13.17s WALL ( 655 calls) cegterg:upda : 10.35s CPU 10.32s WALL ( 655 calls) cegterg:last : 4.67s CPU 4.69s WALL ( 252 calls) cdiaghg:chol : 2.89s CPU 3.06s WALL ( 889 calls) cdiaghg:inve : 2.35s CPU 2.33s WALL ( 889 calls) cdiaghg:para : 4.06s CPU 4.24s WALL ( 1778 calls) Called by h_psi: h_psi:vloc : 108.51s CPU 109.35s WALL ( 925 calls) h_psi:vnl : 33.76s CPU 33.82s WALL ( 925 calls) add_vuspsi : 17.65s CPU 17.75s WALL ( 925 calls) General routines calbec : 22.52s CPU 22.44s WALL ( 1177 calls) fft : 0.11s CPU 0.11s WALL ( 268 calls) fftw : 122.82s CPU 124.07s WALL ( 532844 calls) Parallel routines fft_scatter : 37.53s CPU 38.25s WALL ( 533112 calls) PWSCF : 5m 7.71s CPU 5m13.76s WALL This run was terminated on: 17:23:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=