Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:12 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 139 92 25 4861 2620 391 Max 140 93 26 4865 2636 394 Sum 5005 3319 931 175073 94657 14141 bravais-lattice index = 14 lattice parameter (alat) = 16.5729 a.u. unit-cell volume = 2404.8063 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 286.00 number of Kohn-Sham states= 344 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 16.572897 celldm(2)= 1.000000 celldm(3)= 0.610034 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.610034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.639252 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3050171 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 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 ) ( 0.3050171 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3050171 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3050171 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3050171 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3050171 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3050171 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3050171 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3050171 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3050171 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3050171 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3050171 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4098131), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8196262), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4098131), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8196262), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4098131), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8196262), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 175073 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 94657 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.53 Mb ( 672, 344) NL pseudopotentials 3.83 Mb ( 336, 748) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4865) G-vector shells 0.02 Mb ( 2170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.11 Mb ( 672, 1376) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 7.85 Mb ( 748, 2, 344) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 285.96296, renormalised to 286.00000 Starting wfc are 420 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.85E-04, avg # of iterations = 1.1 total cpu time spent up to now is 56.9 secs total energy = -3396.42767911 Ry Harris-Foulkes estimate = -3397.93414790 Ry estimated scf accuracy < 1.97566108 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 4.6 total cpu time spent up to now is 109.7 secs total energy = -3393.22064676 Ry Harris-Foulkes estimate = -3401.23718524 Ry estimated scf accuracy < 38.37091801 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-04, avg # of iterations = 5.7 total cpu time spent up to now is 158.5 secs total energy = -3397.40858758 Ry Harris-Foulkes estimate = -3397.62226222 Ry estimated scf accuracy < 0.82463286 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 2.9 total cpu time spent up to now is 185.1 secs total energy = -3397.48667243 Ry Harris-Foulkes estimate = -3397.51028934 Ry estimated scf accuracy < 0.07633176 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 5.6 total cpu time spent up to now is 223.4 secs total energy = -3397.49730854 Ry Harris-Foulkes estimate = -3397.49860863 Ry estimated scf accuracy < 0.00311732 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 5.0 total cpu time spent up to now is 259.8 secs total energy = -3397.49780859 Ry Harris-Foulkes estimate = -3397.49810566 Ry estimated scf accuracy < 0.00057946 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 288.2 secs total energy = -3397.49795843 Ry Harris-Foulkes estimate = -3397.49802618 Ry estimated scf accuracy < 0.00017267 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 2.7 total cpu time spent up to now is 314.0 secs total energy = -3397.49798718 Ry Harris-Foulkes estimate = -3397.49799017 Ry estimated scf accuracy < 0.00000703 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 3.1 total cpu time spent up to now is 344.3 secs total energy = -3397.49798878 Ry Harris-Foulkes estimate = -3397.49798892 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.1 total cpu time spent up to now is 378.4 secs total energy = -3397.49798887 Ry Harris-Foulkes estimate = -3397.49798890 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 2.3 total cpu time spent up to now is 405.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11931 PWs) bands (ev): -50.7942 -50.7942 -50.7895 -50.7895 -50.7895 -50.7895 -50.7887 -50.7887 -50.7887 -50.7887 -50.7871 -50.7871 -50.1687 -50.1687 -50.1687 -50.1687 -50.1660 -50.1660 -50.0538 -50.0538 -50.0537 -50.0537 -50.0537 -50.0537 -23.7205 -23.7205 -23.7198 -23.7198 -23.7177 -23.7177 -23.7140 -23.7140 -23.7016 -23.7016 -23.7006 -23.7006 -23.2186 -23.2186 -23.2176 -23.2176 -23.2157 -23.2157 -22.9769 -22.9769 -22.9723 -22.9723 -22.9540 -22.9540 -15.2903 -15.2903 -15.2373 -15.2373 -15.2226 -15.2226 -15.1719 -15.1719 -15.1064 -15.1064 -15.0944 -15.0944 -15.0906 -15.0906 -15.0712 -15.0712 -15.0682 -15.0682 -15.0250 -15.0250 -15.0120 -15.0120 -14.9817 -14.9817 -14.9329 -14.9329 -14.9094 -14.9094 -14.8070 -14.8070 -14.5355 -14.5355 -14.5239 -14.5239 -14.4260 -14.4260 -14.3559 -14.3559 -14.3431 -14.3431 -14.2718 -14.2718 -13.8780 -13.8780 -13.8541 -13.8541 -13.8321 -13.8321 1.8414 1.8414 1.9215 1.9215 1.9443 1.9443 1.9688 1.9688 1.9856 1.9856 1.9895 1.9895 1.9911 1.9911 2.0002 2.0002 2.2706 2.2706 2.2816 2.2816 2.2902 2.2902 2.2990 2.2990 2.3058 2.3058 2.3090 2.3090 2.3107 2.3107 2.3147 2.3147 2.3248 2.3248 2.3353 2.3353 2.3368 2.3368 2.3435 2.3435 2.3512 2.3512 2.3697 2.3697 2.4081 2.4081 2.4331 2.4331 2.4349 2.4349 2.4459 2.4459 2.4479 2.4479 2.4600 2.4600 2.4620 2.4620 2.4652 2.4652 2.5161 2.5161 2.5448 2.5448 2.7327 2.7327 2.7359 2.7359 2.7402 2.7402 2.7506 2.7506 2.7616 2.7616 2.7622 2.7622 2.7633 2.7633 2.7657 2.7657 2.7667 2.7667 2.7738 2.7738 2.7810 2.7810 2.7842 2.7842 2.7862 2.7862 2.7874 2.7874 2.7900 2.7900 2.7984 2.7984 2.8013 2.8013 2.8125 2.8125 6.3033 6.3033 8.7314 8.7314 8.9313 8.9313 9.1879 9.1879 9.2783 9.2783 9.3844 9.3844 9.5536 9.5536 9.9990 9.9990 10.6589 10.6589 11.1461 11.1461 11.1727 11.1727 12.2582 12.2582 12.3782 12.3782 12.8791 12.8791 12.9629 12.9629 12.9729 12.9729 13.6802 13.6802 13.6815 13.6815 13.7916 13.7916 13.7936 13.7936 13.8244 13.8244 14.0074 14.0074 14.0098 14.0098 14.2668 14.2668 14.5096 14.5096 14.5459 14.5459 14.8438 14.8438 14.8625 14.8625 14.9015 14.9015 14.9023 14.9023 15.1419 15.1419 15.1554 15.1554 15.1687 15.1687 15.1754 15.1754 15.1769 15.1769 15.5119 15.5119 15.7885 15.7885 15.8667 15.8667 15.9295 15.9295 15.9320 15.9320 15.9437 15.9437 16.0180 16.0180 16.1288 16.1288 16.5731 16.5731 16.6389 16.6389 16.8931 16.8931 17.0976 17.0976 17.4349 17.4349 17.4718 17.4718 17.5162 17.5162 17.7293 17.7293 18.1583 18.1583 18.3458 18.3458 18.3784 18.3784 18.5623 18.5623 18.6807 18.6807 18.6970 18.6970 19.1425 19.1425 19.1739 19.1739 19.2391 19.2391 19.3206 19.3206 19.4035 19.4035 19.4098 19.4098 19.8055 19.8055 19.9791 19.9791 20.0023 20.0023 20.2336 20.2336 20.2907 20.2907 20.3168 20.3168 20.7942 20.7942 20.8701 20.8701 21.0630 21.0630 21.2108 21.2108 21.2582 21.2582 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4098 ( 11883 PWs) bands (ev): -50.7930 -50.7930 -50.7893 -50.7893 -50.7893 -50.7893 -50.7887 -50.7887 -50.7887 -50.7887 -50.7880 -50.7880 -50.1520 -50.1520 -50.1520 -50.1520 -50.1497 -50.1497 -50.0707 -50.0707 -50.0707 -50.0707 -50.0704 -50.0704 -23.7180 -23.7180 -23.7176 -23.7176 -23.7171 -23.7171 -23.7154 -23.7154 -23.7048 -23.7048 -23.7037 -23.7037 -23.1787 -23.1787 -23.1784 -23.1784 -23.1726 -23.1726 -23.0082 -23.0082 -23.0045 -23.0045 -22.9878 -22.9878 -15.2422 -15.2422 -15.2091 -15.2091 -15.1886 -15.1886 -15.1517 -15.1517 -15.1154 -15.1154 -15.1044 -15.1044 -15.0968 -15.0968 -15.0759 -15.0759 -15.0689 -15.0689 -15.0521 -15.0521 -15.0281 -15.0281 -15.0220 -15.0220 -14.8012 -14.8012 -14.7771 -14.7771 -14.7121 -14.7121 -14.5072 -14.5072 -14.4939 -14.4939 -14.4206 -14.4206 -14.3662 -14.3662 -14.3565 -14.3565 -14.3112 -14.3112 -14.0497 -14.0497 -14.0306 -14.0306 -13.9931 -13.9931 1.8857 1.8857 1.9370 1.9370 1.9518 1.9518 1.9705 1.9705 1.9874 1.9874 1.9883 1.9883 1.9913 1.9913 1.9985 1.9985 2.2797 2.2797 2.2925 2.2925 2.2978 2.2978 2.3018 2.3018 2.3055 2.3055 2.3105 2.3105 2.3133 2.3133 2.3193 2.3193 2.3270 2.3270 2.3305 2.3305 2.3353 2.3353 2.3410 2.3410 2.3634 2.3634 2.3686 2.3686 2.4106 2.4106 2.4321 2.4321 2.4369 2.4369 2.4428 2.4428 2.4505 2.4505 2.4593 2.4593 2.4599 2.4599 2.4614 2.4614 2.4864 2.4864 2.4981 2.4981 2.7396 2.7396 2.7454 2.7454 2.7472 2.7472 2.7577 2.7577 2.7597 2.7597 2.7620 2.7620 2.7649 2.7649 2.7679 2.7679 2.7735 2.7735 2.7765 2.7765 2.7797 2.7797 2.7805 2.7805 2.7859 2.7859 2.7872 2.7872 2.7912 2.7912 2.8008 2.8008 2.8025 2.8025 2.8051 2.8051 6.7157 6.7157 9.0087 9.0087 9.1048 9.1048 9.4826 9.4826 9.5571 9.5571 9.6532 9.6532 9.7011 9.7011 9.8600 9.8600 9.9383 9.9383 11.1034 11.1034 11.3566 11.3566 11.4062 11.4062 12.5477 12.5477 12.5555 12.5555 12.8494 12.8494 13.1736 13.1736 13.1969 13.1969 13.2746 13.2746 13.8294 13.8294 13.8425 13.8425 14.1159 14.1159 14.1656 14.1656 14.2311 14.2311 14.3408 14.3408 14.7288 14.7288 14.8190 14.8190 14.9090 14.9090 14.9502 14.9502 14.9773 14.9773 15.0376 15.0376 15.0430 15.0430 15.0927 15.0927 15.1119 15.1119 15.2788 15.2788 15.2830 15.2830 15.4816 15.4816 15.6052 15.6052 15.6659 15.6659 15.7192 15.7192 16.0741 16.0741 16.1307 16.1307 16.4545 16.4545 16.4917 16.4917 16.5549 16.5549 16.5618 16.5618 16.7855 16.7855 17.0950 17.0950 17.6620 17.6620 17.7274 17.7274 17.8381 17.8381 17.9799 17.9799 18.0097 18.0097 18.1045 18.1045 18.1561 18.1561 18.2390 18.2390 18.2575 18.2575 18.2908 18.2908 18.4759 18.4759 18.8976 18.8976 19.0792 19.0792 19.1495 19.1495 19.4057 19.4057 19.5168 19.5168 19.6684 19.6684 19.7229 19.7229 20.1285 20.1285 20.1857 20.1857 20.3658 20.3658 20.4195 20.4195 20.6421 20.6421 20.7647 20.7647 20.8386 20.8386 21.0586 21.0586 21.2318 21.2318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8196 ( 11770 PWs) bands (ev): -50.7903 -50.7903 -50.7903 -50.7903 -50.7889 -50.7889 -50.7889 -50.7889 -50.7889 -50.7889 -50.7889 -50.7889 -50.1115 -50.1115 -50.1115 -50.1115 -50.1115 -50.1115 -50.1115 -50.1115 -50.1102 -50.1102 -50.1102 -50.1102 -23.7171 -23.7171 -23.7171 -23.7171 -23.7115 -23.7115 -23.7115 -23.7115 -23.7106 -23.7106 -23.7106 -23.7106 -23.0892 -23.0892 -23.0892 -23.0892 -23.0876 -23.0876 -23.0876 -23.0876 -23.0754 -23.0754 -23.0754 -23.0754 -15.1646 -15.1646 -15.1646 -15.1646 -15.1441 -15.1441 -15.1441 -15.1441 -15.1400 -15.1400 -15.1400 -15.1400 -15.0889 -15.0889 -15.0889 -15.0889 -15.0670 -15.0670 -15.0670 -15.0670 -15.0597 -15.0597 -15.0597 -15.0597 -14.4924 -14.4924 -14.4924 -14.4924 -14.4879 -14.4879 -14.4879 -14.4879 -14.4736 -14.4736 -14.4736 -14.4736 -14.3926 -14.3926 -14.3926 -14.3926 -14.3520 -14.3520 -14.3520 -14.3520 -14.2895 -14.2895 -14.2895 -14.2895 1.9446 1.9446 1.9446 1.9446 1.9653 1.9653 1.9653 1.9653 1.9890 1.9890 1.9890 1.9890 1.9939 1.9939 1.9939 1.9939 2.3004 2.3004 2.3004 2.3004 2.3062 2.3062 2.3062 2.3062 2.3143 2.3143 2.3143 2.3143 2.3166 2.3166 2.3166 2.3166 2.3262 2.3262 2.3262 2.3262 2.3295 2.3295 2.3295 2.3295 2.3905 2.3905 2.3905 2.3905 2.4188 2.4188 2.4188 2.4188 2.4272 2.4272 2.4272 2.4272 2.4491 2.4491 2.4491 2.4491 2.4497 2.4497 2.4497 2.4497 2.4617 2.4617 2.4617 2.4617 2.7489 2.7489 2.7489 2.7489 2.7605 2.7605 2.7605 2.7605 2.7672 2.7672 2.7672 2.7672 2.7675 2.7675 2.7675 2.7675 2.7726 2.7726 2.7726 2.7726 2.7840 2.7840 2.7840 2.7840 2.7843 2.7843 2.7843 2.7843 2.7929 2.7929 2.7929 2.7929 2.8030 2.8030 2.8030 2.8030 7.8609 7.8609 7.8609 7.8609 9.5633 9.5633 9.5633 9.5633 9.8206 9.8206 9.8206 9.8206 10.1780 10.1780 10.1780 10.1780 10.3147 10.3147 10.3147 10.3147 11.4261 11.4261 11.4261 11.4261 11.4815 11.4815 11.4815 11.4815 13.3985 13.3985 13.3985 13.3985 13.6194 13.6194 13.6194 13.6194 13.6736 13.6736 13.6736 13.6736 14.2877 14.2877 14.2877 14.2877 14.2921 14.2921 14.2921 14.2921 14.4473 14.4473 14.4473 14.4473 14.8019 14.8019 14.8019 14.8019 14.9467 14.9467 14.9467 14.9467 15.1125 15.1125 15.1125 15.1125 15.3377 15.3377 15.3377 15.3377 15.3519 15.3519 15.3519 15.3519 15.4523 15.4523 15.4523 15.4523 16.2546 16.2546 16.2546 16.2546 16.7850 16.7850 16.7850 16.7850 16.8130 16.8130 16.8130 16.8130 17.0639 17.0639 17.0639 17.0639 17.3374 17.3374 17.3374 17.3374 17.5434 17.5434 17.5434 17.5434 17.7182 17.7182 17.7182 17.7182 17.8458 17.8458 17.8458 17.8458 17.9719 17.9719 17.9719 17.9719 18.5855 18.5855 18.5855 18.5855 19.2034 19.2034 19.2034 19.2034 19.3113 19.3113 19.3113 19.3113 19.6342 19.6342 19.6342 19.6342 19.7398 19.7398 19.7398 19.7398 19.8246 19.8246 19.8246 19.8246 20.4422 20.4422 20.4422 20.4422 20.7984 20.7984 20.7984 20.7984 20.8923 20.8923 20.8923 20.8924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0009 0.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 11878 PWs) bands (ev): -50.7930 -50.7930 -50.7909 -50.7909 -50.7902 -50.7902 -50.7883 -50.7883 -50.7880 -50.7880 -50.7870 -50.7870 -50.1687 -50.1687 -50.1681 -50.1681 -50.1664 -50.1664 -50.0538 -50.0538 -50.0537 -50.0537 -50.0537 -50.0537 -23.7197 -23.7197 -23.7170 -23.7170 -23.7160 -23.7160 -23.7149 -23.7149 -23.7054 -23.7054 -23.7008 -23.7008 -23.2184 -23.2184 -23.2176 -23.2176 -23.2162 -23.2162 -22.9749 -22.9749 -22.9695 -22.9695 -22.9578 -22.9578 -15.2714 -15.2714 -15.2261 -15.2261 -15.2149 -15.2149 -15.1745 -15.1745 -15.1235 -15.1235 -15.1057 -15.1057 -15.1007 -15.1007 -15.0843 -15.0843 -15.0774 -15.0774 -15.0392 -15.0392 -15.0132 -15.0132 -15.0004 -15.0004 -14.9077 -14.9077 -14.8688 -14.8688 -14.8172 -14.8172 -14.5265 -14.5265 -14.5053 -14.5053 -14.4475 -14.4475 -14.3513 -14.3513 -14.3315 -14.3315 -14.2869 -14.2869 -13.8717 -13.8717 -13.8553 -13.8553 -13.8390 -13.8390 1.8415 1.8415 1.9189 1.9189 1.9496 1.9496 1.9714 1.9714 1.9834 1.9834 1.9868 1.9868 1.9906 1.9906 1.9998 1.9998 2.2788 2.2788 2.2897 2.2897 2.2948 2.2948 2.3017 2.3017 2.3035 2.3035 2.3066 2.3066 2.3106 2.3106 2.3167 2.3167 2.3179 2.3179 2.3248 2.3248 2.3310 2.3310 2.3362 2.3362 2.3596 2.3596 2.3700 2.3700 2.4156 2.4156 2.4278 2.4278 2.4314 2.4314 2.4483 2.4483 2.4517 2.4517 2.4592 2.4592 2.4601 2.4601 2.4660 2.4660 2.5161 2.5161 2.5450 2.5450 2.7386 2.7386 2.7390 2.7390 2.7450 2.7450 2.7560 2.7560 2.7594 2.7594 2.7634 2.7634 2.7641 2.7641 2.7664 2.7664 2.7681 2.7681 2.7747 2.7747 2.7784 2.7784 2.7797 2.7797 2.7834 2.7834 2.7845 2.7845 2.7892 2.7892 2.7982 2.7982 2.7994 2.7994 2.8055 2.8055 6.6764 6.6764 7.7168 7.7168 8.4966 8.4966 8.7932 8.7932 9.6124 9.6124 9.9416 9.9416 10.0760 10.0760 10.1988 10.1988 10.6668 10.6668 11.5806 11.5806 11.8403 11.8403 12.3218 12.3218 12.5261 12.5261 12.5368 12.5368 12.9298 12.9298 13.0024 13.0024 13.1589 13.1589 13.2287 13.2287 13.2673 13.2673 13.3840 13.3840 13.6594 13.6594 13.8305 13.8305 14.0660 14.0660 14.5068 14.5068 14.5312 14.5312 14.6452 14.6452 14.7026 14.7026 14.8099 14.8099 14.9702 14.9702 15.0418 15.0418 15.0574 15.0574 15.1468 15.1468 15.2140 15.2140 15.2428 15.2428 15.3865 15.3865 15.4628 15.4628 15.5278 15.5278 15.7336 15.7336 15.7764 15.7764 15.8353 15.8353 15.9176 15.9176 16.0757 16.0757 16.2824 16.2824 16.4231 16.4231 16.6590 16.6590 17.0074 17.0074 17.2880 17.2880 17.3519 17.3519 17.5463 17.5463 18.1997 18.1997 18.3647 18.3647 18.4376 18.4376 18.4691 18.4691 18.5993 18.5993 18.6803 18.6803 18.7404 18.7404 18.7549 18.7549 18.9193 18.9193 18.9862 18.9862 19.3653 19.3653 19.3955 19.3955 19.5733 19.5733 19.6677 19.6677 19.7165 19.7165 20.0074 20.0074 20.1061 20.1061 20.2771 20.2771 20.4301 20.4301 20.5830 20.5830 20.7349 20.7349 20.7846 20.7846 20.8666 20.8666 20.9203 20.9203 21.0602 21.0602 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9060 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.4098 ( 11842 PWs) bands (ev): -50.7922 -50.7922 -50.7904 -50.7904 -50.7898 -50.7898 -50.7887 -50.7887 -50.7882 -50.7882 -50.7877 -50.7877 -50.1520 -50.1520 -50.1515 -50.1515 -50.1502 -50.1502 -50.0707 -50.0707 -50.0706 -50.0706 -50.0705 -50.0705 -23.7180 -23.7180 -23.7171 -23.7171 -23.7160 -23.7160 -23.7145 -23.7145 -23.7071 -23.7071 -23.7038 -23.7038 -23.1786 -23.1786 -23.1772 -23.1772 -23.1738 -23.1738 -23.0065 -23.0065 -23.0019 -23.0019 -22.9916 -22.9916 -15.2302 -15.2302 -15.2045 -15.2045 -15.1828 -15.1828 -15.1575 -15.1575 -15.1222 -15.1222 -15.1134 -15.1134 -15.1031 -15.1031 -15.0889 -15.0889 -15.0669 -15.0669 -15.0454 -15.0454 -15.0274 -15.0274 -15.0223 -15.0223 -14.8113 -14.8113 -14.7507 -14.7507 -14.7184 -14.7184 -14.5006 -14.5006 -14.4842 -14.4842 -14.4404 -14.4404 -14.3667 -14.3667 -14.3430 -14.3430 -14.3182 -14.3182 -14.0537 -14.0537 -14.0217 -14.0217 -14.0000 -14.0000 1.8857 1.8857 1.9342 1.9342 1.9571 1.9571 1.9731 1.9731 1.9821 1.9821 1.9872 1.9872 1.9918 1.9918 1.9992 1.9992 2.2846 2.2846 2.2948 2.2948 2.2973 2.2973 2.2996 2.2996 2.3069 2.3069 2.3124 2.3124 2.3158 2.3158 2.3178 2.3178 2.3248 2.3248 2.3282 2.3282 2.3317 2.3317 2.3364 2.3364 2.3636 2.3636 2.3716 2.3716 2.4174 2.4174 2.4287 2.4287 2.4307 2.4307 2.4458 2.4458 2.4517 2.4517 2.4582 2.4582 2.4597 2.4597 2.4634 2.4634 2.4864 2.4864 2.4979 2.4979 2.7409 2.7409 2.7463 2.7463 2.7515 2.7515 2.7576 2.7576 2.7606 2.7606 2.7629 2.7629 2.7657 2.7657 2.7693 2.7693 2.7733 2.7733 2.7760 2.7760 2.7798 2.7798 2.7817 2.7817 2.7839 2.7839 2.7880 2.7880 2.7899 2.7899 2.7965 2.7965 2.7994 2.7994 2.8027 2.8027 7.0748 7.0748 8.0747 8.0747 8.7680 8.7680 9.1871 9.1871 9.6274 9.6274 9.8693 9.8693 9.9760 9.9760 10.1760 10.1760 10.3934 10.3934 10.9026 10.9026 11.8920 11.8920 11.9839 11.9839 12.2718 12.2718 12.6157 12.6157 12.6462 12.6462 13.2102 13.2102 13.2572 13.2572 13.3497 13.3497 13.4827 13.4827 13.6643 13.6643 13.8191 13.8191 14.0272 14.0272 14.1622 14.1622 14.3119 14.3119 14.3432 14.3432 14.5727 14.5727 14.7662 14.7662 14.8186 14.8186 14.8742 14.8742 15.0294 15.0294 15.0909 15.0909 15.1266 15.1266 15.1865 15.1865 15.2892 15.2892 15.4254 15.4254 15.4808 15.4808 15.7619 15.7619 15.8593 15.8593 15.9481 15.9481 15.9959 15.9959 16.1914 16.1914 16.2714 16.2714 16.2977 16.2977 16.4543 16.4543 16.5589 16.5589 16.6708 16.6708 17.2454 17.2454 17.6831 17.6831 17.7899 17.7899 17.8747 17.8747 18.0441 18.0441 18.2100 18.2100 18.2527 18.2527 18.3365 18.3365 18.4415 18.4415 18.6663 18.6663 18.8130 18.8130 18.8776 18.8776 18.9871 18.9871 19.0724 19.0724 19.3054 19.3054 19.5574 19.5574 19.6654 19.6654 19.8549 19.8549 19.9270 19.9270 20.1041 20.1041 20.1357 20.1357 20.2201 20.2201 20.2803 20.2803 20.5294 20.5294 20.6032 20.6032 20.7338 20.7338 20.8318 20.8318 21.1092 21.1092 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8016 0.8016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.8196 ( 11840 PWs) bands (ev): -50.7903 -50.7903 -50.7903 -50.7903 -50.7890 -50.7890 -50.7890 -50.7890 -50.7890 -50.7890 -50.7890 -50.7890 -50.1116 -50.1116 -50.1116 -50.1116 -50.1115 -50.1115 -50.1115 -50.1115 -50.1102 -50.1102 -50.1102 -50.1102 -23.7179 -23.7179 -23.7179 -23.7179 -23.7114 -23.7114 -23.7114 -23.7114 -23.7104 -23.7104 -23.7104 -23.7104 -23.0894 -23.0894 -23.0894 -23.0894 -23.0863 -23.0863 -23.0863 -23.0863 -23.0769 -23.0769 -23.0769 -23.0769 -15.1730 -15.1730 -15.1730 -15.1730 -15.1513 -15.1513 -15.1513 -15.1513 -15.1300 -15.1300 -15.1300 -15.1300 -15.0942 -15.0942 -15.0942 -15.0942 -15.0620 -15.0620 -15.0620 -15.0620 -15.0508 -15.0508 -15.0508 -15.0508 -14.5005 -14.5005 -14.5005 -14.5005 -14.4867 -14.4867 -14.4867 -14.4867 -14.4750 -14.4750 -14.4750 -14.4750 -14.3981 -14.3981 -14.3981 -14.3981 -14.3462 -14.3462 -14.3462 -14.3462 -14.2858 -14.2858 -14.2858 -14.2858 1.9430 1.9430 1.9430 1.9430 1.9695 1.9695 1.9695 1.9695 1.9838 1.9838 1.9838 1.9838 1.9962 1.9962 1.9962 1.9962 2.2953 2.2953 2.2953 2.2953 2.3062 2.3062 2.3062 2.3062 2.3131 2.3131 2.3131 2.3131 2.3200 2.3200 2.3200 2.3200 2.3270 2.3270 2.3270 2.3270 2.3307 2.3307 2.3307 2.3307 2.3925 2.3925 2.3925 2.3925 2.4152 2.4152 2.4152 2.4152 2.4291 2.4291 2.4291 2.4291 2.4466 2.4466 2.4466 2.4466 2.4529 2.4529 2.4529 2.4529 2.4609 2.4609 2.4609 2.4609 2.7470 2.7470 2.7470 2.7470 2.7594 2.7594 2.7594 2.7594 2.7646 2.7646 2.7646 2.7646 2.7709 2.7709 2.7709 2.7709 2.7751 2.7751 2.7751 2.7751 2.7819 2.7819 2.7819 2.7819 2.7876 2.7876 2.7876 2.7876 2.7926 2.7926 2.7926 2.7926 2.8006 2.8006 2.8006 2.8006 8.1705 8.1705 8.1705 8.1705 9.0321 9.0321 9.0321 9.0321 9.4833 9.4833 9.4833 9.4833 10.0795 10.0795 10.0795 10.0795 10.5437 10.5437 10.5437 10.5437 11.9531 11.9531 11.9531 11.9531 12.0684 12.0684 12.0684 12.0684 13.1286 13.1286 13.1286 13.1286 13.3008 13.3008 13.3008 13.3008 13.7177 13.7177 13.7177 13.7177 13.9272 13.9272 13.9272 13.9272 14.2503 14.2503 14.2503 14.2503 14.3317 14.3317 14.3317 14.3317 14.5405 14.5405 14.5405 14.5405 15.0169 15.0169 15.0169 15.0169 15.2510 15.2510 15.2510 15.2510 15.4827 15.4827 15.4827 15.4827 15.5293 15.5293 15.5293 15.5293 15.6025 15.6025 15.6025 15.6025 16.2905 16.2905 16.2905 16.2905 16.3715 16.3715 16.3715 16.3715 16.5144 16.5144 16.5144 16.5144 16.9299 16.9299 16.9299 16.9299 17.1230 17.1230 17.1230 17.1230 17.7819 17.7819 17.7819 17.7819 18.0577 18.0577 18.0577 18.0577 18.4632 18.4632 18.4632 18.4632 18.6526 18.6526 18.6526 18.6526 18.8289 18.8289 18.8289 18.8289 19.0613 19.0613 19.0613 19.0613 19.2348 19.2348 19.2348 19.2348 19.4511 19.4511 19.4511 19.4511 19.6460 19.6460 19.6460 19.6460 19.9448 19.9448 19.9448 19.9448 20.1196 20.1196 20.1196 20.1196 20.4447 20.4447 20.4447 20.4447 20.7468 20.7468 20.7468 20.7468 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 11868 PWs) bands (ev): -50.7916 -50.7916 -50.7916 -50.7916 -50.7912 -50.7912 -50.7879 -50.7879 -50.7879 -50.7879 -50.7870 -50.7870 -50.1687 -50.1687 -50.1673 -50.1673 -50.1673 -50.1673 -50.0537 -50.0537 -50.0537 -50.0537 -50.0537 -50.0537 -23.7187 -23.7187 -23.7166 -23.7166 -23.7165 -23.7165 -23.7110 -23.7110 -23.7101 -23.7101 -23.7010 -23.7010 -23.2183 -23.2183 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2.7437 2.7437 2.7600 2.7600 2.7612 2.7612 2.7623 2.7623 2.7649 2.7649 2.7649 2.7649 2.7692 2.7692 2.7738 2.7738 2.7763 2.7763 2.7771 2.7771 2.7814 2.7814 2.7830 2.7830 2.7952 2.7952 2.7964 2.7964 2.7968 2.7968 2.8000 2.8000 7.2840 7.2840 7.4369 7.4369 7.4484 7.4484 9.6103 9.6103 9.6505 9.6505 9.7825 9.7825 10.0024 10.0024 10.4612 10.4612 10.4813 10.4813 12.1489 12.1489 12.3308 12.3308 12.4556 12.4556 12.4842 12.4842 12.5516 12.5516 12.6025 12.6025 12.6131 12.6131 12.8493 12.8493 12.8513 12.8513 13.3757 13.3757 13.6288 13.6288 13.6988 13.6988 13.9810 13.9810 14.0670 14.0670 14.0970 14.0970 14.1367 14.1367 14.5941 14.5941 14.6405 14.6405 14.6680 14.6680 14.9985 14.9985 15.0551 15.0551 15.1025 15.1025 15.2685 15.2685 15.2748 15.2748 15.3247 15.3247 15.3810 15.3810 15.6056 15.6056 15.6331 15.6331 15.7217 15.7217 15.7388 15.7388 15.8144 15.8144 15.9568 15.9568 16.0031 16.0031 16.1093 16.1093 16.2686 16.2686 16.4058 16.4058 17.1854 17.1854 17.5185 17.5185 17.6394 17.6394 17.9854 17.9854 18.3261 18.3261 18.4252 18.4252 18.4639 18.4639 18.4936 18.4936 18.5057 18.5057 18.7399 18.7399 18.7794 18.7794 18.8736 18.8736 18.8904 18.8904 18.9568 18.9568 19.2355 19.2355 19.4458 19.4458 19.7962 19.7962 19.8069 19.8069 19.8516 19.8516 19.8629 19.8629 20.0806 20.0806 20.1416 20.1416 20.4788 20.4788 20.6582 20.6582 20.7074 20.7074 20.7557 20.7557 20.9273 20.9273 21.0026 21.0026 21.0134 21.0134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4098 ( 11868 PWs) bands (ev): -50.7911 -50.7911 -50.7911 -50.7911 -50.7906 -50.7906 -50.7883 -50.7883 -50.7883 -50.7883 -50.7876 -50.7876 -50.1520 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2.3314 2.3314 2.3341 2.3341 2.3637 2.3637 2.3728 2.3728 2.4232 2.4232 2.4264 2.4264 2.4269 2.4269 2.4469 2.4469 2.4551 2.4551 2.4553 2.4553 2.4575 2.4575 2.4650 2.4650 2.4864 2.4864 2.4977 2.4977 2.7435 2.7435 2.7436 2.7436 2.7550 2.7550 2.7596 2.7596 2.7609 2.7609 2.7613 2.7613 2.7684 2.7684 2.7691 2.7691 2.7718 2.7718 2.7756 2.7756 2.7807 2.7807 2.7813 2.7813 2.7824 2.7824 2.7877 2.7877 2.7922 2.7922 2.7949 2.7949 2.7962 2.7962 2.8008 2.8008 7.6389 7.6389 7.8191 7.8191 7.8316 7.8316 9.7340 9.7340 9.8447 9.8447 9.8491 9.8491 10.0597 10.0597 10.0942 10.0942 10.2817 10.2817 10.8596 10.8596 12.2216 12.2216 12.2606 12.2606 12.4458 12.4458 12.5625 12.5625 12.6313 12.6313 12.8560 12.8560 12.8817 12.8817 13.3017 13.3017 13.6187 13.6187 13.9407 13.9407 13.9476 13.9476 14.0099 14.0099 14.0700 14.0700 14.1574 14.1574 14.1592 14.1592 14.5470 14.5470 14.5671 14.5671 14.6135 14.6135 14.8483 14.8483 14.8499 14.8499 15.1589 15.1589 15.1597 15.1597 15.2815 15.2815 15.3227 15.3227 15.4405 15.4405 15.4954 15.4954 15.7821 15.7821 15.8558 15.8558 15.8584 15.8584 15.9644 15.9644 16.0833 16.0833 16.1336 16.1336 16.5505 16.5505 16.5641 16.5641 16.6252 16.6252 16.8549 16.8549 17.1456 17.1456 17.2430 17.2430 17.7010 17.7010 18.0259 18.0259 18.1178 18.1178 18.3281 18.3281 18.4533 18.4533 18.4832 18.4832 18.9398 18.9398 18.9411 18.9411 18.9931 18.9931 19.0730 19.0730 19.0989 19.0989 19.1824 19.1824 19.3403 19.3403 19.5150 19.5150 19.5655 19.5655 19.7543 19.7543 19.9453 19.9453 20.0383 20.0383 20.1464 20.1464 20.1547 20.1547 20.2747 20.2747 20.4095 20.4095 20.5991 20.5991 20.6351 20.6351 20.7809 20.7809 20.9428 20.9428 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.8196 ( 11844 PWs) bands (ev): -50.7903 -50.7903 -50.7903 -50.7903 -50.7891 -50.7891 -50.7891 -50.7891 -50.7889 -50.7889 -50.7889 -50.7889 -50.1117 -50.1117 -50.1116 -50.1116 -50.1115 -50.1115 -50.1115 -50.1115 -50.1102 -50.1102 -50.1102 -50.1102 -23.7183 -23.7183 -23.7182 -23.7182 -23.7114 -23.7114 -23.7109 -23.7109 -23.7106 -23.7106 -23.7100 -23.7100 -23.0901 -23.0901 -23.0878 -23.0878 -23.0865 -23.0865 -23.0851 -23.0851 -23.0783 -23.0783 -23.0774 -23.0774 -15.1827 -15.1827 -15.1631 -15.1631 -15.1571 -15.1571 -15.1491 -15.1491 -15.1426 -15.1426 -15.1279 -15.1279 -15.0924 -15.0924 -15.0799 -15.0799 -15.0717 -15.0717 -15.0569 -15.0569 -15.0519 -15.0519 -15.0439 -15.0439 -14.5026 -14.5026 -14.4988 -14.4988 -14.4940 -14.4940 -14.4870 -14.4870 -14.4819 -14.4819 -14.4676 -14.4676 -14.4084 -14.4084 -14.3936 -14.3936 -14.3550 -14.3550 -14.3155 -14.3155 -14.3125 -14.3125 -14.2718 -14.2718 1.9412 1.9412 1.9434 1.9434 1.9712 1.9712 1.9738 1.9738 1.9781 1.9781 1.9837 1.9837 1.9964 1.9964 1.9969 1.9969 2.2887 2.2887 2.3024 2.3024 2.3034 2.3034 2.3085 2.3085 2.3086 2.3086 2.3133 2.3133 2.3198 2.3198 2.3210 2.3210 2.3258 2.3258 2.3275 2.3275 2.3321 2.3321 2.3331 2.3331 2.3929 2.3929 2.3940 2.3940 2.4117 2.4117 2.4173 2.4173 2.4237 2.4237 2.4350 2.4350 2.4451 2.4451 2.4480 2.4480 2.4526 2.4526 2.4538 2.4538 2.4602 2.4602 2.4605 2.4605 2.7444 2.7444 2.7492 2.7492 2.7589 2.7589 2.7592 2.7592 2.7613 2.7613 2.7631 2.7631 2.7724 2.7724 2.7726 2.7726 2.7763 2.7763 2.7770 2.7770 2.7816 2.7816 2.7832 2.7832 2.7890 2.7890 2.7901 2.7901 2.7918 2.7918 2.7924 2.7924 2.7932 2.7932 2.8030 2.8030 8.6225 8.6225 8.6357 8.6357 8.7684 8.7684 8.7690 8.7690 8.8905 8.8905 8.9228 8.9228 10.2397 10.2397 10.2793 10.2793 10.6769 10.6769 10.7422 10.7422 12.0104 12.0104 12.2035 12.2035 12.5357 12.5357 12.5559 12.5559 12.6176 12.6176 12.7890 12.7890 13.0154 13.0154 13.0308 13.0308 13.9357 13.9357 13.9373 13.9373 13.9538 13.9538 13.9932 13.9932 14.0423 14.0423 14.0754 14.0754 14.1946 14.1946 14.2131 14.2131 14.6019 14.6019 14.6453 14.6453 14.8130 14.8130 14.8146 14.8146 15.4137 15.4137 15.4593 15.4593 15.4744 15.4744 15.4959 15.4959 15.5163 15.5163 15.5563 15.5563 15.8735 15.8735 15.9863 15.9863 16.0575 16.0575 16.2262 16.2262 16.2978 16.2978 16.3353 16.3353 16.3718 16.3718 16.3731 16.3731 16.4254 16.4254 16.4415 16.4415 17.4764 17.4764 17.5244 17.5244 17.9836 17.9836 18.0113 18.0113 18.2692 18.2692 18.2872 18.2872 18.3154 18.3154 18.3443 18.3443 18.7570 18.7570 18.8637 18.8637 18.9534 18.9534 18.9845 18.9845 19.0736 19.0736 19.0881 19.0881 19.3570 19.3570 19.4366 19.4366 19.4801 19.4801 19.6249 19.6249 19.6864 19.6864 19.7801 19.7801 19.8261 19.8261 19.8381 19.8381 19.9234 19.9234 20.0863 20.0863 20.1310 20.1310 20.2771 20.2771 20.6191 20.6191 20.8900 20.8900 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6898 ev ! total energy = -3397.49798888 Ry Harris-Foulkes estimate = -3397.49798889 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -992.79978903 Ry hartree contribution = 744.94745656 Ry xc contribution = -927.18700976 Ry ewald contribution = -2222.45819081 Ry smearing contrib. (-TS) = -0.00045585 Ry convergence has been achieved in 11 iterations Writing output data file Ta6Ga5.save init_run : 13.71s CPU 10.08s WALL ( 1 calls) electrons : 489.53s CPU 392.10s WALL ( 1 calls) Called by init_run: wfcinit : 11.58s CPU 8.82s WALL ( 1 calls) potinit : 0.32s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 396.95s CPU 342.94s WALL ( 12 calls) sum_band : 81.02s CPU 42.39s WALL ( 12 calls) v_of_rho : 0.36s CPU 0.18s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.34s CPU 0.17s WALL ( 12 calls) newd : 11.56s CPU 6.74s WALL ( 12 calls) mix_rho : 0.30s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.06s CPU 0.59s WALL ( 225 calls) cegterg : 379.80s CPU 334.04s WALL ( 108 calls) Called by sum_band: sum_band:bec : 11.84s CPU 5.97s WALL ( 108 calls) addusdens : 4.32s CPU 2.83s WALL ( 12 calls) Called by *egterg: h_psi : 178.62s CPU 130.09s WALL ( 486 calls) s_psi : 31.20s CPU 31.32s WALL ( 486 calls) g_psi : 0.35s CPU 0.33s WALL ( 369 calls) cdiaghg : 130.36s CPU 132.61s WALL ( 468 calls) cegterg:over : 17.56s CPU 17.57s WALL ( 369 calls) cegterg:upda : 11.39s CPU 11.58s WALL ( 369 calls) cegterg:last : 6.24s CPU 6.36s WALL ( 108 calls) cdiaghg:chol : 8.90s CPU 9.12s WALL ( 468 calls) cdiaghg:inve : 7.06s CPU 7.18s WALL ( 468 calls) cdiaghg:para : 15.60s CPU 15.73s WALL ( 936 calls) Called by h_psi: h_psi:vloc : 131.87s CPU 83.17s WALL ( 486 calls) h_psi:vnl : 45.69s CPU 46.08s WALL ( 486 calls) add_vuspsi : 24.23s CPU 24.55s WALL ( 486 calls) General routines calbec : 44.40s CPU 33.21s WALL ( 594 calls) fft : 0.92s CPU 0.48s WALL ( 366 calls) ffts : 0.15s CPU 0.07s WALL ( 96 calls) fftw : 158.22s CPU 94.56s WALL ( 457820 calls) interpolate : 0.30s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 56.98s CPU 40.16s WALL ( 458282 calls) PWSCF : 8m30.74s CPU 6m53.65s WALL This run was terminated on: 19:51: 5 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=