Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:53:56 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 35 9 2073 1325 195 Max 48 36 10 2078 1347 202 Sum 3397 2537 717 149397 96105 14363 bravais-lattice index = 14 lattice parameter (alat) = 12.1509 a.u. unit-cell volume = 1794.0289 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 244.00 number of Kohn-Sham states= 292 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.150938 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Fe 8.00 55.84500 Fe( 1.00) Re 15.00 186.20700 Re( 1.00) 24 Sym. Ops. (no inversion) found (21 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.2500000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 149397 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 96105 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 336, 292) NL pseudopotentials 1.74 Mb ( 168, 680) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2075) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.99 Mb ( 336, 1168) Each subspace H/S matrix 0.57 Mb ( 194, 194) Each matrix 6.06 Mb ( 680, 2, 292) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 243.99194, renormalised to 244.00000 Starting wfc are 384 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 1.8 total cpu time spent up to now is 57.1 secs total energy = -2630.49493044 Ry Harris-Foulkes estimate = -2631.74234297 Ry estimated scf accuracy < 1.73349400 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 4.5 total cpu time spent up to now is 98.9 secs total energy = -2627.50314928 Ry Harris-Foulkes estimate = -2633.19808613 Ry estimated scf accuracy < 37.33450678 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 137.9 secs total energy = -2630.37028292 Ry Harris-Foulkes estimate = -2632.03338704 Ry estimated scf accuracy < 15.92220639 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 3.1 total cpu time spent up to now is 163.1 secs total energy = -2631.16391828 Ry Harris-Foulkes estimate = -2631.18007474 Ry estimated scf accuracy < 0.04174993 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 5.5 total cpu time spent up to now is 210.0 secs total energy = -2631.18273620 Ry Harris-Foulkes estimate = -2631.18533143 Ry estimated scf accuracy < 0.00896127 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 2.1 total cpu time spent up to now is 234.6 secs total energy = -2631.18380246 Ry Harris-Foulkes estimate = -2631.18388256 Ry estimated scf accuracy < 0.00022692 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 3.3 total cpu time spent up to now is 262.5 secs total energy = -2631.18385533 Ry Harris-Foulkes estimate = -2631.18385909 Ry estimated scf accuracy < 0.00004003 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 284.0 secs total energy = -2631.18385756 Ry Harris-Foulkes estimate = -2631.18385810 Ry estimated scf accuracy < 0.00000553 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 4.0 total cpu time spent up to now is 309.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11981 PWs) bands (ev): -59.1532 -59.1532 -59.0944 -59.0944 -59.0944 -59.0944 -59.0944 -59.0944 -59.0829 -59.0829 -59.0829 -59.0829 -59.0829 -59.0829 -59.0510 -59.0510 -59.0510 -59.0510 -59.0510 -59.0510 -59.0402 -59.0402 -59.0402 -59.0402 -29.0904 -29.0904 -29.0904 -29.0904 -29.0691 -29.0691 -29.0662 -29.0662 -29.0662 -29.0662 -28.9955 -28.9955 -28.9898 -28.9898 -28.9898 -28.9898 -28.9629 -28.9629 -28.9629 -28.9629 -28.9628 -28.9628 -28.8125 -28.8125 -18.5537 -18.5537 -18.4539 -18.4539 -18.4067 -18.4067 -18.3978 -18.3978 -18.3978 -18.3978 -18.3160 -18.3160 -18.2838 -18.2838 -18.2838 -18.2838 -18.1715 -18.1715 -18.1471 -18.1471 -18.1471 -18.1471 -18.0640 -18.0640 -18.0640 -18.0640 -18.0346 -18.0346 -17.9773 -17.9773 -17.9570 -17.9570 -17.9570 -17.9570 -17.8718 -17.8718 -17.8655 -17.8655 -17.8655 -17.8655 -17.7263 -17.7263 -17.7263 -17.7263 -17.6324 -17.6324 -17.6324 -17.6324 11.2211 11.2211 14.5713 14.5713 14.6808 14.6808 14.7614 14.7614 14.7614 14.7614 14.8439 14.8439 14.8439 14.8439 14.8772 14.8772 15.6983 15.6983 15.6983 15.6983 15.7052 15.7052 15.7412 15.7412 15.7412 15.7412 15.7633 15.7633 16.0861 16.0861 16.0861 16.0861 16.4432 16.4432 16.5262 16.5262 16.5753 16.5753 16.5753 16.5753 16.7141 16.7141 16.7519 16.7519 16.7519 16.7519 16.8387 16.8387 16.8387 16.8387 16.9325 16.9325 17.2164 17.2164 17.2164 17.2164 17.2473 17.2473 17.6065 17.6065 17.6065 17.6065 17.7318 17.7318 17.7318 17.7318 17.7615 17.7615 17.7723 17.7723 17.7723 17.7723 17.8031 17.8031 17.8632 17.8632 17.8632 17.8632 17.9435 17.9435 18.1716 18.1716 18.5379 18.5379 18.5379 18.5379 18.6721 18.6721 18.6721 18.6721 18.7158 18.7158 18.8021 18.8021 18.8021 18.8021 18.8125 18.8125 18.8310 18.8310 18.8310 18.8310 18.9827 18.9827 19.0854 19.0854 19.0854 19.0854 19.1309 19.1309 19.4093 19.4093 19.4093 19.4093 19.4841 19.4841 19.4841 19.4841 19.7675 19.7675 19.7810 19.7810 19.9090 19.9090 20.0321 20.0321 20.0321 20.0321 20.3931 20.3931 20.3931 20.3931 20.4746 20.4746 20.4746 20.4746 20.5771 20.5771 20.9644 20.9644 21.0336 21.0336 21.0336 21.0336 21.0413 21.0413 21.1234 21.1234 21.1234 21.1234 21.1327 21.1327 21.1327 21.1327 21.1365 21.1365 21.1875 21.1875 21.2636 21.2636 21.2747 21.2747 21.2747 21.2747 21.2930 21.2930 21.3789 21.3789 21.3789 21.3789 21.8549 21.8549 21.8549 21.8549 22.1477 22.1477 22.2315 22.2315 22.2315 22.2315 22.2759 22.2759 22.5526 22.5526 22.5526 22.5526 22.7403 22.7403 22.9218 22.9218 22.9218 22.9218 23.0443 23.0451 23.0456 23.0456 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 11992 PWs) bands (ev): -59.1480 -59.1480 -59.1134 -59.1134 -59.0918 -59.0918 -59.0880 -59.0880 -59.0845 -59.0845 -59.0841 -59.0841 -59.0743 -59.0743 -59.0563 -59.0563 -59.0530 -59.0530 -59.0446 -59.0446 -59.0407 -59.0407 -59.0399 -59.0399 -29.0919 -29.0910 -29.0907 -29.0895 -29.0837 -29.0817 -29.0605 -29.0604 -29.0540 -29.0530 -29.0121 -29.0103 -28.9915 -28.9908 -28.9898 -28.9862 -28.9814 -28.9776 -28.9704 -28.9700 -28.9148 -28.9141 -28.8261 -28.8261 -18.5745 -18.4956 -18.4941 -18.4280 -18.4245 -18.4197 -18.3947 -18.3898 -18.3656 -18.3558 -18.3439 -18.3430 -18.3347 -18.2715 -18.2602 -18.2485 -18.2057 -18.1819 -18.1761 -18.1615 -18.1479 -18.1222 -18.1159 -18.0736 -18.0660 -18.0320 -18.0215 -18.0010 -17.9941 -17.9878 -17.9853 -17.9764 -17.9290 -17.9228 -17.9181 -17.9065 -17.8522 -17.8272 -17.8219 -17.7875 -17.7613 -17.7536 -17.7044 -17.6824 -17.6701 -17.6531 -17.6456 -17.6392 11.5369 11.5371 13.6618 13.6676 14.7801 14.7810 14.7815 14.8127 14.8467 14.8726 14.8825 14.9026 14.9060 14.9075 15.2281 15.2449 15.3597 15.4183 15.4584 15.4767 15.5582 15.5792 15.5918 15.6578 15.7477 15.7871 15.8189 15.8541 15.8931 15.9386 16.1444 16.1915 16.4121 16.4143 16.4703 16.5129 16.5481 16.5736 16.6123 16.6207 16.6598 16.7078 16.7100 16.7222 16.8347 16.8628 16.8955 16.8964 16.9786 17.0407 17.1836 17.2038 17.2169 17.2493 17.2648 17.3004 17.3492 17.3649 17.4064 17.4601 17.5837 17.5956 17.6038 17.6164 17.6468 17.6488 17.6621 17.6813 17.7461 17.7592 17.7748 17.8555 17.8604 17.8882 17.9793 17.9863 18.0354 18.0816 18.2727 18.2822 18.3498 18.3578 18.4286 18.4290 18.4346 18.4448 18.4793 18.5596 18.5605 18.6207 18.6513 18.6600 18.6624 18.6637 18.7585 18.8121 18.8255 18.8683 18.8925 18.8963 18.9328 18.9471 18.9750 19.0224 19.0519 19.0700 19.1297 19.1622 19.2445 19.2544 19.2804 19.3098 19.4365 19.4657 19.4741 19.4870 19.4917 19.6233 19.7037 19.7161 19.7184 19.8162 19.8304 19.8966 19.9783 19.9838 20.1466 20.2211 20.2822 20.3362 20.3364 20.3415 20.4098 20.4230 20.4860 20.5569 20.5744 20.5850 20.6491 20.6712 20.6745 20.6995 20.7157 20.7253 20.8034 20.8390 20.9588 21.0069 21.0079 21.1199 21.1388 21.1508 21.1678 21.1771 21.2377 21.2579 21.3564 21.3614 21.3699 21.3995 21.4077 21.4397 21.4561 21.5004 21.5085 21.5303 21.5547 21.5981 21.6357 21.7204 21.8835 21.9448 22.0220 22.1127 22.1536 22.1742 22.2098 22.2633 22.2753 22.3382 22.3548 22.4056 22.4303 22.5215 22.6844 22.7392 22.7735 22.8333 22.8376 22.8403 22.9646 23.0159 23.0274 23.0307 23.0460 23.1057 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 0.9999 0.9841 0.8189 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 12012 PWs) bands (ev): -59.1335 -59.1335 -59.1335 -59.1335 -59.0874 -59.0874 -59.0874 -59.0874 -59.0857 -59.0857 -59.0856 -59.0856 -59.0665 -59.0665 -59.0665 -59.0665 -59.0456 -59.0456 -59.0456 -59.0456 -59.0408 -59.0408 -59.0408 -59.0408 -29.0916 -29.0916 -29.0900 -29.0900 -29.0792 -29.0792 -29.0777 -29.0777 -29.0282 -29.0282 -29.0274 -29.0274 -28.9883 -28.9883 -28.9875 -28.9875 -28.9834 -28.9834 -28.9791 -28.9791 -28.8635 -28.8635 -28.8632 -28.8632 -18.5485 -18.5485 -18.4419 -18.4419 -18.4035 -18.4035 -18.3929 -18.3929 -18.3831 -18.3831 -18.3339 -18.3339 -18.2877 -18.2877 -18.2673 -18.2673 -18.1998 -18.1998 -18.1889 -18.1889 -18.1293 -18.1293 -18.1097 -18.1097 -18.0652 -18.0652 -18.0344 -18.0344 -17.9910 -17.9910 -17.9569 -17.9569 -17.8947 -17.8947 -17.8869 -17.8869 -17.8339 -17.8339 -17.8233 -17.8233 -17.7240 -17.7240 -17.6958 -17.6958 -17.6812 -17.6812 -17.6613 -17.6613 12.4223 12.4223 12.4239 12.4239 14.8343 14.8343 14.9243 14.9243 15.0106 15.0106 15.0925 15.0925 15.2094 15.2094 15.2110 15.2110 15.3064 15.3064 15.3274 15.3274 15.4470 15.4470 15.4473 15.4473 15.5280 15.5280 15.6131 15.6131 15.8347 15.8347 15.9730 15.9730 16.4024 16.4024 16.4073 16.4073 16.5878 16.5878 16.6914 16.6914 16.8809 16.8809 16.8902 16.8902 16.8936 16.8936 16.8969 16.8969 16.9193 16.9193 17.0563 17.0563 17.4580 17.4580 17.4670 17.4670 17.4712 17.4712 17.5027 17.5027 17.5546 17.5546 17.6150 17.6150 17.6589 17.6589 17.6950 17.6950 17.8528 17.8528 17.9125 17.9125 17.9505 17.9505 18.0159 18.0159 18.1079 18.1079 18.1389 18.1389 18.2547 18.2547 18.2667 18.2667 18.3809 18.3809 18.4394 18.4394 18.5361 18.5361 18.5467 18.5467 18.7714 18.7714 18.8114 18.8114 18.9150 18.9150 18.9813 18.9813 19.0420 19.0420 19.0459 19.0459 19.2333 19.2333 19.2521 19.2521 19.2633 19.2633 19.3812 19.3812 19.4284 19.4284 19.4386 19.4386 19.5227 19.5227 19.5531 19.5531 19.8229 19.8229 19.9344 19.9344 20.0533 20.0533 20.1274 20.1274 20.2004 20.2004 20.2006 20.2006 20.3240 20.3240 20.3324 20.3324 20.4232 20.4232 20.5012 20.5012 20.6238 20.6238 20.6664 20.6664 20.7447 20.7447 20.7913 20.7913 21.0750 21.0750 21.1545 21.1545 21.1796 21.1796 21.1870 21.1870 21.3706 21.3706 21.3845 21.3845 21.7494 21.7494 21.8310 21.8310 21.9344 21.9344 21.9375 21.9375 21.9770 21.9770 21.9833 21.9833 22.0596 22.0596 22.1346 22.1346 22.1366 22.1366 22.2157 22.2157 22.3225 22.3225 22.4780 22.4780 22.6892 22.6892 22.7012 22.7012 22.8977 22.8977 23.0173 23.0173 23.0449 23.0449 23.0833 23.0833 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 0.9998 0.9998 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 12010 PWs) bands (ev): -59.1432 -59.1432 -59.1162 -59.1162 -59.0996 -59.0996 -59.0879 -59.0879 -59.0867 -59.0867 -59.0831 -59.0831 -59.0690 -59.0690 -59.0560 -59.0560 -59.0527 -59.0527 -59.0447 -59.0447 -59.0402 -59.0402 -59.0397 -59.0396 -29.0937 -29.0935 -29.0916 -29.0910 -29.0817 -29.0803 -29.0603 -29.0596 -29.0555 -29.0546 -29.0258 -29.0231 -28.9956 -28.9948 -28.9854 -28.9836 -28.9790 -28.9784 -28.9494 -28.9482 -28.9084 -28.9078 -28.8386 -28.8385 -18.5675 -18.5010 -18.4694 -18.4430 -18.4219 -18.4144 -18.4042 -18.3902 -18.3893 -18.3482 -18.3382 -18.3316 -18.3139 -18.3114 -18.2499 -18.2280 -18.2093 -18.1906 -18.1866 -18.1660 -18.1392 -18.1321 -18.1193 -18.0864 -18.0620 -18.0426 -18.0397 -18.0243 -17.9921 -17.9789 -17.9604 -17.9470 -17.9374 -17.9056 -17.8990 -17.8922 -17.8826 -17.8348 -17.8071 -17.7855 -17.7513 -17.7281 -17.7099 -17.7098 -17.6819 -17.6729 -17.6407 -17.6325 11.8397 11.8398 13.7636 13.7831 13.9507 13.9572 14.8175 14.8220 14.9042 14.9097 14.9534 14.9757 15.0894 15.1042 15.2315 15.2447 15.2625 15.2799 15.3700 15.3977 15.4382 15.4562 15.5287 15.5308 15.6720 15.6810 15.7530 15.7630 16.0611 16.0633 16.1038 16.1257 16.3348 16.3753 16.4363 16.4521 16.5728 16.5982 16.6636 16.6774 16.7127 16.7307 16.7832 16.7949 16.8355 16.8792 16.9670 17.0057 17.0566 17.0589 17.1012 17.1869 17.2071 17.2233 17.2606 17.2624 17.3409 17.3679 17.3988 17.4289 17.5232 17.5326 17.5682 17.5704 17.7039 17.7386 17.7797 17.7966 17.8493 17.8688 17.9389 17.9482 17.9629 18.0084 18.0980 18.1124 18.1633 18.1772 18.1922 18.2397 18.2921 18.3053 18.3490 18.3827 18.4209 18.4457 18.4534 18.4779 18.5146 18.5525 18.6540 18.6678 18.7575 18.7658 18.8440 18.8453 18.8591 18.8683 18.8937 18.9252 18.9467 18.9811 18.9941 19.0515 19.1054 19.1181 19.1402 19.1886 19.1906 19.2040 19.2493 19.3043 19.3468 19.3710 19.4446 19.4918 19.5152 19.6010 19.6673 19.7170 19.7570 19.7963 19.8317 19.9149 20.0149 20.0722 20.1910 20.2163 20.2823 20.2831 20.3625 20.3724 20.4383 20.4503 20.4709 20.5010 20.5433 20.5571 20.5816 20.5938 20.6326 20.6374 20.7052 20.7059 20.7210 20.7439 20.8422 20.9112 20.9460 20.9624 21.0723 21.0831 21.1324 21.1596 21.2090 21.2159 21.2447 21.2728 21.3587 21.3676 21.4164 21.4549 21.4667 21.4865 21.6575 21.6960 21.7367 21.7848 21.8023 21.8904 21.9278 21.9429 21.9951 22.1415 22.1855 22.2055 22.2275 22.3052 22.4080 22.4157 22.4726 22.4850 22.5723 22.5808 22.6070 22.6479 22.7771 22.7834 22.8112 22.8724 22.9346 22.9504 22.9803 22.9892 23.0403 23.1282 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 0.9998 0.7814 0.0219 0.0017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 12042 PWs) bands (ev): -59.1303 -59.1303 -59.1303 -59.1303 -59.0962 -59.0962 -59.0962 -59.0962 -59.0842 -59.0842 -59.0841 -59.0841 -59.0628 -59.0628 -59.0628 -59.0628 -59.0459 -59.0459 -59.0459 -59.0459 -59.0403 -59.0403 -59.0403 -59.0403 -29.0927 -29.0927 -29.0915 -29.0915 -29.0779 -29.0779 -29.0767 -29.0767 -29.0394 -29.0394 -29.0381 -29.0381 -28.9924 -28.9924 -28.9909 -28.9909 -28.9590 -28.9590 -28.9573 -28.9573 -28.8720 -28.8720 -28.8717 -28.8717 -18.5345 -18.5345 -18.4383 -18.4383 -18.4325 -18.4325 -18.4078 -18.4078 -18.3787 -18.3787 -18.3139 -18.3139 -18.2770 -18.2770 -18.2680 -18.2680 -18.2199 -18.2199 -18.1620 -18.1620 -18.1343 -18.1343 -18.1163 -18.1163 -18.0724 -18.0724 -18.0518 -18.0518 -17.9534 -17.9534 -17.9373 -17.9373 -17.9173 -17.9173 -17.8756 -17.8756 -17.8582 -17.8582 -17.8079 -17.8079 -17.7693 -17.7693 -17.6826 -17.6826 -17.6712 -17.6712 -17.6561 -17.6561 12.6834 12.6834 12.6856 12.6856 14.3880 14.3880 14.4009 14.4009 14.9199 14.9199 14.9497 14.9497 15.2037 15.2037 15.2378 15.2378 15.2690 15.2690 15.2849 15.2849 15.5139 15.5139 15.5423 15.5423 15.6519 15.6519 15.6761 15.6761 15.7941 15.7941 15.8834 15.8834 16.4326 16.4326 16.4588 16.4588 16.5930 16.5930 16.6132 16.6132 16.8285 16.8285 16.8710 16.8710 16.9321 16.9321 16.9648 16.9648 17.0708 17.0708 17.1287 17.1287 17.2209 17.2209 17.2989 17.2989 17.4431 17.4431 17.4552 17.4552 17.6073 17.6073 17.6394 17.6394 17.7819 17.7819 17.8634 17.8634 17.9489 17.9489 18.0062 18.0062 18.0431 18.0431 18.0955 18.0955 18.1201 18.1201 18.1954 18.1954 18.2583 18.2583 18.3079 18.3079 18.3971 18.3971 18.4307 18.4307 18.5210 18.5210 18.5578 18.5578 18.7744 18.7744 18.8053 18.8053 18.8875 18.8875 18.9287 18.9287 19.0312 19.0312 19.0499 19.0499 19.1560 19.1560 19.1888 19.1888 19.2361 19.2361 19.3161 19.3161 19.4131 19.4131 19.5122 19.5122 19.6665 19.6665 19.7418 19.7418 19.7768 19.7768 19.9226 19.9226 20.0290 20.0290 20.1329 20.1329 20.2219 20.2219 20.2613 20.2613 20.3522 20.3522 20.4062 20.4062 20.4703 20.4703 20.5373 20.5373 20.5632 20.5632 20.5752 20.5752 20.7031 20.7031 20.7820 20.7820 21.0382 21.0382 21.0821 21.0821 21.1716 21.1716 21.2351 21.2351 21.3225 21.3225 21.3824 21.3824 21.4769 21.4769 21.5673 21.5673 21.6099 21.6099 21.6815 21.6815 22.0005 22.0005 22.0984 22.0984 22.1589 22.1589 22.1705 22.1705 22.2568 22.2568 22.3133 22.3133 22.4067 22.4067 22.4791 22.4791 22.5619 22.5619 22.6595 22.6595 22.8489 22.8489 22.9311 22.9311 23.0710 23.0710 23.1251 23.1251 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 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 12032 PWs) bands (ev): -59.1258 -59.1258 -59.1258 -59.1258 -59.1042 -59.1042 -59.1042 -59.1042 -59.0829 -59.0829 -59.0829 -59.0829 -59.0616 -59.0616 -59.0616 -59.0616 -59.0438 -59.0438 -59.0438 -59.0438 -59.0413 -59.0413 -59.0413 -59.0413 -29.0893 -29.0893 -29.0893 -29.0893 -29.0830 -29.0830 -29.0830 -29.0830 -29.0416 -29.0416 -29.0416 -29.0416 -28.9950 -28.9950 -28.9950 -28.9950 -28.9365 -28.9365 -28.9365 -28.9365 -28.8843 -28.8843 -28.8843 -28.8843 -18.4902 -18.4902 -18.4902 -18.4902 -18.4327 -18.4327 -18.4327 -18.4327 -18.3313 -18.3313 -18.3313 -18.3313 -18.2650 -18.2650 -18.2650 -18.2650 -18.2116 -18.2116 -18.2116 -18.2116 -18.1135 -18.1135 -18.1135 -18.1135 -18.0415 -18.0415 -18.0415 -18.0415 -17.9667 -17.9667 -17.9667 -17.9667 -17.8955 -17.8955 -17.8955 -17.8955 -17.8357 -17.8357 -17.8357 -17.8357 -17.7338 -17.7338 -17.7338 -17.7338 -17.6508 -17.6508 -17.6508 -17.6508 13.2815 13.2815 13.2815 13.2815 13.5762 13.5762 13.5762 13.5762 14.9393 14.9393 14.9393 14.9393 15.1826 15.1826 15.1826 15.1826 15.2446 15.2446 15.2446 15.2446 15.6177 15.6177 15.6177 15.6177 15.6851 15.6851 15.6851 15.6851 15.7437 15.7437 15.7437 15.7437 16.5636 16.5636 16.5636 16.5636 16.6514 16.6514 16.6514 16.6514 16.8456 16.8456 16.8456 16.8456 16.9889 16.9889 16.9889 16.9889 17.0534 17.0534 17.0534 17.0534 17.0763 17.0763 17.0763 17.0763 17.5868 17.5868 17.5868 17.5868 17.6876 17.6876 17.6876 17.6876 17.8988 17.8988 17.8988 17.8988 18.0304 18.0304 18.0304 18.0304 18.1158 18.1158 18.1158 18.1158 18.2028 18.2028 18.2028 18.2028 18.2865 18.2865 18.2865 18.2865 18.3193 18.3193 18.3193 18.3193 18.4175 18.4175 18.4175 18.4175 18.7613 18.7613 18.7613 18.7613 18.9664 18.9664 18.9664 18.9664 19.0225 19.0225 19.0225 19.0225 19.1462 19.1462 19.1462 19.1462 19.2776 19.2776 19.2776 19.2776 19.5007 19.5007 19.5007 19.5007 19.7737 19.7737 19.7737 19.7737 19.9878 19.9878 19.9878 19.9878 20.1473 20.1473 20.1473 20.1473 20.2314 20.2314 20.2314 20.2314 20.3737 20.3737 20.3737 20.3737 20.4784 20.4784 20.4784 20.4784 20.6058 20.6058 20.6058 20.6058 20.7559 20.7559 20.7559 20.7559 20.9301 20.9301 20.9301 20.9301 21.0133 21.0133 21.0133 21.0133 21.2648 21.2648 21.2648 21.2648 21.4176 21.4176 21.4176 21.4176 21.5354 21.5354 21.5354 21.5354 21.9896 21.9896 21.9896 21.9896 22.1537 22.1537 22.1537 22.1537 22.3169 22.3169 22.3169 22.3169 22.5187 22.5187 22.5187 22.5187 22.6208 22.6208 22.6208 22.6208 23.1100 23.1100 23.1100 23.1100 23.1992 23.1992 23.1992 23.1992 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 0.9995 0.9995 0.9995 0.9995 0.0055 0.0055 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 12025 PWs) bands (ev): -59.1388 -59.1388 -59.1169 -59.1169 -59.1027 -59.1027 -59.0953 -59.0953 -59.0841 -59.0841 -59.0821 -59.0821 -59.0685 -59.0685 -59.0582 -59.0582 -59.0496 -59.0496 -59.0443 -59.0443 -59.0397 -59.0397 -59.0389 -59.0389 -29.0960 -29.0948 -29.0940 -29.0922 -29.0826 -29.0807 -29.0686 -29.0665 -29.0513 -29.0496 -29.0266 -29.0241 -28.9956 -28.9945 -28.9923 -28.9911 -28.9614 -28.9598 -28.9415 -28.9413 -28.9074 -28.9066 -28.8502 -28.8500 -18.5597 -18.4945 -18.4753 -18.4517 -18.4401 -18.4130 -18.3946 -18.3798 -18.3699 -18.3562 -18.3421 -18.3420 -18.3206 -18.2898 -18.2593 -18.2545 -18.2008 -18.1765 -18.1650 -18.1621 -18.1541 -18.1297 -18.1061 -18.0910 -18.0847 -18.0561 -18.0245 -18.0230 -17.9909 -17.9810 -17.9767 -17.9524 -17.9426 -17.9124 -17.8745 -17.8659 -17.8630 -17.8432 -17.8293 -17.7866 -17.7620 -17.7348 -17.6978 -17.6942 -17.6873 -17.6862 -17.6583 -17.6158 12.1286 12.1292 13.8674 13.9202 14.0383 14.1074 14.1141 14.1485 14.9129 14.9427 15.0527 15.0560 15.0578 15.0696 15.1271 15.1309 15.2114 15.2310 15.3078 15.3456 15.3687 15.3773 15.5089 15.5546 15.6075 15.6399 15.7066 15.7243 15.8112 15.8140 16.2522 16.3451 16.3948 16.4006 16.4130 16.4897 16.5871 16.6078 16.6414 16.7002 16.7101 16.7195 16.7264 16.7358 16.8229 16.8456 16.9826 17.0128 17.0663 17.0787 17.0997 17.1088 17.2848 17.2951 17.3081 17.3511 17.3618 17.3622 17.4830 17.5612 17.5762 17.6112 17.6496 17.6906 17.7023 17.7444 17.7627 17.7698 17.8288 17.8449 17.8481 17.8788 18.0283 18.0450 18.1378 18.1598 18.2328 18.2367 18.2688 18.2721 18.2822 18.3349 18.3574 18.4274 18.4324 18.4744 18.5061 18.5246 18.5543 18.5955 18.6076 18.6173 18.6458 18.6949 18.7131 18.7614 18.8285 18.8903 18.9791 18.9839 19.0160 19.0256 19.0448 19.0681 19.1039 19.1134 19.2034 19.2353 19.2375 19.3263 19.3266 19.3950 19.4522 19.4531 19.4831 19.4886 19.4975 19.5585 19.6503 19.6932 19.7744 19.8269 19.8324 19.9476 19.9807 20.0059 20.1261 20.1719 20.1856 20.2591 20.2625 20.3134 20.3993 20.4156 20.4215 20.4574 20.4664 20.4668 20.5364 20.5580 20.5774 20.5969 20.7122 20.7219 20.7848 20.8024 20.8136 20.8209 20.8288 20.9721 20.9805 21.0790 21.1139 21.1253 21.1920 21.2258 21.2499 21.2602 21.2701 21.2845 21.3169 21.3571 21.4768 21.5412 21.6864 21.7060 21.7461 21.7723 21.8752 21.8906 21.8979 21.9944 22.0344 22.0505 22.1798 22.3192 22.3404 22.3469 22.4232 22.4259 22.4561 22.4732 22.5159 22.5585 22.6277 22.6562 22.6898 22.6946 22.7877 22.9065 22.9727 23.0001 23.0035 23.0430 23.0554 23.0978 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 0.9959 0.9852 0.9670 0.9448 0.9056 0.0003 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 k = 0.2500 0.2500-0.5000 ( 12046 PWs) bands (ev): -59.1273 -59.1273 -59.1273 -59.1273 -59.1008 -59.1008 -59.1008 -59.1008 -59.0834 -59.0834 -59.0834 -59.0834 -59.0644 -59.0644 -59.0644 -59.0644 -59.0442 -59.0442 -59.0442 -59.0442 -59.0395 -59.0395 -59.0395 -59.0395 -29.0951 -29.0951 -29.0933 -29.0933 -29.0827 -29.0827 -29.0806 -29.0806 -29.0361 -29.0361 -29.0339 -29.0339 -28.9930 -28.9930 -28.9907 -28.9907 -28.9476 -28.9476 -28.9466 -28.9466 -28.8802 -28.8802 -28.8798 -28.8798 -18.5256 -18.5256 -18.4703 -18.4703 -18.4302 -18.4302 -18.3862 -18.3862 -18.3567 -18.3567 -18.3419 -18.3419 -18.2949 -18.2949 -18.2474 -18.2474 -18.2107 -18.2107 -18.1602 -18.1602 -18.1399 -18.1399 -18.1062 -18.1062 -18.0772 -18.0772 -18.0236 -18.0236 -17.9673 -17.9673 -17.9604 -17.9604 -17.9267 -17.9267 -17.8818 -17.8818 -17.8501 -17.8501 -17.8110 -17.8110 -17.7511 -17.7511 -17.6997 -17.6997 -17.6866 -17.6866 -17.6312 -17.6312 12.9285 12.9285 12.9317 12.9317 14.3551 14.3551 14.3747 14.3747 14.6473 14.6473 14.6843 14.6843 15.0777 15.0777 15.1049 15.1049 15.2406 15.2406 15.2616 15.2616 15.4139 15.4139 15.4399 15.4399 15.6506 15.6506 15.6989 15.6989 15.9060 15.9060 15.9669 15.9669 16.3679 16.3679 16.4447 16.4447 16.5692 16.5692 16.6218 16.6218 16.7868 16.7868 16.8377 16.8377 16.9736 16.9736 17.0131 17.0131 17.1155 17.1155 17.1641 17.1641 17.2824 17.2824 17.3389 17.3389 17.4421 17.4421 17.4906 17.4906 17.5555 17.5555 17.6041 17.6041 17.7499 17.7499 17.7992 17.7992 17.9452 17.9452 18.0119 18.0119 18.0749 18.0749 18.1107 18.1107 18.1958 18.1958 18.2572 18.2572 18.3509 18.3509 18.4108 18.4108 18.4582 18.4582 18.5050 18.5050 18.5532 18.5532 18.5913 18.5913 18.6483 18.6483 18.6970 18.6970 18.8879 18.8879 18.9366 18.9366 19.0708 19.0708 19.1096 19.1096 19.1911 19.1911 19.2296 19.2296 19.2882 19.2882 19.3470 19.3470 19.4534 19.4534 19.5557 19.5557 19.6983 19.6983 19.7172 19.7172 19.7929 19.7929 20.0068 20.0068 20.0479 20.0479 20.0700 20.0700 20.1860 20.1860 20.2298 20.2298 20.3166 20.3166 20.3691 20.3691 20.4334 20.4334 20.5047 20.5047 20.5215 20.5215 20.6264 20.6264 20.6802 20.6802 20.7390 20.7390 20.8530 20.8530 20.9317 20.9317 21.1806 21.1806 21.2351 21.2351 21.2815 21.2815 21.3504 21.3504 21.4453 21.4453 21.5559 21.5559 21.6536 21.6536 21.7279 21.7279 21.7723 21.7723 21.8761 21.8761 22.0393 22.0393 22.1351 22.1351 22.2052 22.2052 22.2922 22.2922 22.4634 22.4634 22.5835 22.5835 22.6621 22.6621 22.7132 22.7132 22.9149 22.9149 22.9447 22.9447 23.0546 23.0546 23.1492 23.1492 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 0.9999 0.9999 0.6176 0.6176 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 12020 PWs) bands (ev): -59.1227 -59.1227 -59.1227 -59.1227 -59.1071 -59.1071 -59.1071 -59.1071 -59.0817 -59.0817 -59.0817 -59.0817 -59.0670 -59.0670 -59.0670 -59.0670 -59.0410 -59.0410 -59.0410 -59.0410 -59.0400 -59.0400 -59.0400 -59.0400 -29.0935 -29.0935 -29.0929 -29.0929 -29.0909 -29.0909 -29.0877 -29.0877 -29.0293 -29.0293 -29.0275 -29.0275 -28.9960 -28.9960 -28.9949 -28.9949 -28.9310 -28.9310 -28.9309 -28.9309 -28.8925 -28.8925 -28.8923 -28.8923 -18.5104 -18.5104 -18.4841 -18.4841 -18.4467 -18.4467 -18.3846 -18.3846 -18.3501 -18.3501 -18.3309 -18.3309 -18.2867 -18.2867 -18.2672 -18.2672 -18.1976 -18.1976 -18.1610 -18.1610 -18.1342 -18.1342 -18.1125 -18.1125 -18.0341 -18.0341 -18.0298 -18.0298 -17.9832 -17.9832 -17.9776 -17.9776 -17.9478 -17.9478 -17.8789 -17.8789 -17.8324 -17.8324 -17.8295 -17.8295 -17.7241 -17.7241 -17.7223 -17.7223 -17.6901 -17.6901 -17.6209 -17.6209 13.4854 13.4854 13.4934 13.4934 13.7349 13.7349 13.7409 13.7409 14.7558 14.7558 14.7649 14.7649 14.8707 14.8707 14.8856 14.8856 15.2086 15.2086 15.2119 15.2119 15.4271 15.4271 15.4477 15.4477 15.6078 15.6078 15.6408 15.6408 16.0878 16.0878 16.1148 16.1148 16.2386 16.2386 16.3145 16.3145 16.6353 16.6353 16.6637 16.6637 16.7907 16.7907 16.8024 16.8024 17.0223 17.0223 17.0377 17.0377 17.1139 17.1139 17.1593 17.1593 17.2035 17.2035 17.2474 17.2474 17.5031 17.5031 17.5294 17.5294 17.5814 17.5814 17.5971 17.5971 17.8071 17.8071 17.8708 17.8708 17.9907 17.9907 17.9924 17.9924 18.1248 18.1248 18.1460 18.1460 18.2453 18.2453 18.3066 18.3066 18.3212 18.3212 18.3358 18.3358 18.3926 18.3926 18.4640 18.4640 18.5465 18.5465 18.5596 18.5596 18.7798 18.7798 18.8583 18.8583 18.9223 18.9223 18.9277 18.9277 18.9681 18.9681 18.9817 18.9817 19.2541 19.2541 19.2874 19.2874 19.3056 19.3056 19.3877 19.3877 19.5825 19.5825 19.5882 19.5882 19.6817 19.6817 19.7971 19.7971 19.9333 19.9333 19.9626 19.9626 20.0828 20.0828 20.1229 20.1229 20.1974 20.1974 20.2671 20.2671 20.2877 20.2877 20.3216 20.3216 20.4638 20.4638 20.4763 20.4763 20.5664 20.5664 20.5781 20.5781 20.6967 20.6967 20.7226 20.7226 20.8027 20.8027 20.8500 20.8500 20.9794 20.9794 21.0191 21.0191 21.2488 21.2488 21.2700 21.2700 21.4035 21.4035 21.4355 21.4355 21.5585 21.5585 21.5591 21.5591 21.7562 21.7562 21.7753 21.7753 22.0671 22.0671 22.2392 22.2392 22.2710 22.2710 22.2727 22.2727 22.3498 22.3498 22.4089 22.4089 22.7085 22.7085 22.7158 22.7158 22.9606 22.9606 23.0052 23.0052 23.1782 23.1782 23.1874 23.1874 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 0.9849 0.9849 0.6675 0.6675 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 k =-0.5000-0.5000-0.5000 ( 11992 PWs) bands (ev): -59.1149 -59.1149 -59.1149 -59.1149 -59.1149 -59.1149 -59.1149 -59.1149 -59.0759 -59.0759 -59.0759 -59.0759 -59.0759 -59.0759 -59.0759 -59.0759 -59.0389 -59.0389 -59.0389 -59.0389 -59.0389 -59.0389 -59.0389 -59.0389 -29.0966 -29.0966 -29.0966 -29.0966 -29.0966 -29.0966 -29.0917 -29.0917 -29.0097 -29.0097 -29.0062 -29.0062 -29.0062 -29.0062 -29.0062 -29.0062 -28.9125 -28.9125 -28.9125 -28.9125 -28.9125 -28.9125 -28.9120 -28.9120 -18.5267 -18.5267 -18.4437 -18.4437 -18.4437 -18.4437 -18.4437 -18.4437 -18.3077 -18.3077 -18.3077 -18.3077 -18.3077 -18.3077 -18.2787 -18.2787 -18.1531 -18.1531 -18.1531 -18.1531 -18.1531 -18.1531 -18.1249 -18.1249 -18.0208 -18.0208 -18.0208 -18.0208 -18.0208 -18.0208 -17.9727 -17.9727 -17.9694 -17.9694 -17.8487 -17.8487 -17.8487 -17.8487 -17.8487 -17.8487 -17.7100 -17.7100 -17.7100 -17.7100 -17.7100 -17.7100 -17.6116 -17.6116 13.9135 13.9135 13.9454 13.9454 13.9454 13.9454 13.9454 13.9454 14.4176 14.4176 14.4176 14.4176 14.4176 14.4176 14.4503 14.4503 15.2192 15.2192 15.2192 15.2192 15.2192 15.2192 15.2242 15.2242 15.9843 15.9843 15.9843 15.9843 15.9843 15.9843 16.0693 16.0693 16.3128 16.3128 16.3128 16.3128 16.3128 16.3128 16.4191 16.4191 16.9168 16.9168 16.9168 16.9168 16.9168 16.9168 16.9333 16.9333 17.2532 17.2532 17.2967 17.2967 17.3075 17.3075 17.3075 17.3075 17.3075 17.3075 17.3859 17.3859 17.3859 17.3859 17.3859 17.3859 18.0326 18.0326 18.0326 18.0326 18.0326 18.0326 18.0923 18.0923 18.1448 18.1448 18.2450 18.2450 18.2450 18.2450 18.2450 18.2450 18.3149 18.3149 18.4346 18.4346 18.4346 18.4346 18.4346 18.4346 18.6992 18.6992 18.6992 18.6992 18.6992 18.6992 18.7963 18.7963 18.9519 18.9519 18.9519 18.9519 18.9519 18.9519 19.0294 19.0294 19.2808 19.2808 19.3725 19.3725 19.3725 19.3725 19.3725 19.3725 19.7745 19.7745 19.7745 19.7745 19.7745 19.7745 19.7814 19.7814 19.9044 19.9044 20.0662 20.0662 20.0662 20.0662 20.0662 20.0662 20.0695 20.0695 20.2196 20.2196 20.2196 20.2196 20.2196 20.2196 20.2962 20.2962 20.4508 20.4508 20.4508 20.4508 20.4508 20.4508 20.8949 20.8949 20.8949 20.8949 20.8949 20.8949 20.9897 20.9897 21.0874 21.0874 21.0874 21.0874 21.0874 21.0874 21.2414 21.2414 21.3288 21.3288 21.3613 21.3613 21.3613 21.3613 21.3613 21.3613 21.5966 21.5966 21.5966 21.5966 21.5966 21.5966 21.6585 21.6585 22.4652 22.4652 22.4652 22.4652 22.4652 22.4652 22.7273 22.7273 22.7291 22.7291 22.7291 22.7291 22.7291 22.7291 22.7707 22.7707 23.0842 23.0842 23.1447 23.1447 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 0.0692 0.0692 0.0692 0.0692 0.0692 0.0692 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 the Fermi energy is 20.8595 ev ! total energy = -2631.18385826 Ry Harris-Foulkes estimate = -2631.18385827 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -213.88773452 Ry hartree contribution = 306.61839837 Ry xc contribution = -723.65133635 Ry ewald contribution = -2000.26247438 Ry smearing contrib. (-TS) = -0.00071140 Ry convergence has been achieved in 9 iterations Writing output data file Fe2Re3.save init_run : 14.04s CPU 10.54s WALL ( 1 calls) electrons : 365.83s CPU 296.64s WALL ( 1 calls) Called by init_run: wfcinit : 12.38s CPU 9.60s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 288.79s CPU 255.88s WALL ( 10 calls) sum_band : 69.71s CPU 36.42s WALL ( 10 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 10 calls) v_h : 0.05s CPU 0.02s WALL ( 10 calls) v_xc : 0.32s CPU 0.17s WALL ( 10 calls) newd : 7.26s CPU 4.17s WALL ( 10 calls) mix_rho : 0.28s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.23s WALL ( 210 calls) cegterg : 281.32s CPU 251.98s WALL ( 100 calls) Called by sum_band: sum_band:bec : 9.40s CPU 4.76s WALL ( 100 calls) addusdens : 1.29s CPU 0.83s WALL ( 10 calls) Called by *egterg: h_psi : 156.08s CPU 124.65s WALL ( 432 calls) s_psi : 20.86s CPU 20.88s WALL ( 432 calls) g_psi : 0.08s CPU 0.10s WALL ( 322 calls) cdiaghg : 86.72s CPU 87.03s WALL ( 412 calls) cegterg:over : 12.14s CPU 12.10s WALL ( 322 calls) cegterg:upda : 6.17s CPU 6.19s WALL ( 322 calls) cegterg:last : 2.82s CPU 2.85s WALL ( 100 calls) cdiaghg:chol : 4.64s CPU 4.66s WALL ( 412 calls) cdiaghg:inve : 3.67s CPU 3.74s WALL ( 412 calls) cdiaghg:para : 8.13s CPU 8.21s WALL ( 824 calls) Called by h_psi: h_psi:vloc : 127.84s CPU 96.38s WALL ( 432 calls) h_psi:vnl : 27.86s CPU 28.00s WALL ( 432 calls) add_vuspsi : 13.82s CPU 14.13s WALL ( 432 calls) General routines calbec : 27.23s CPU 20.63s WALL ( 532 calls) fft : 0.98s CPU 0.56s WALL ( 304 calls) ffts : 0.16s CPU 0.07s WALL ( 80 calls) fftw : 168.39s CPU 116.96s WALL ( 380080 calls) interpolate : 0.27s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 123.14s CPU 90.84s WALL ( 380464 calls) PWSCF : 6m33.36s CPU 5m22.18s WALL This run was terminated on: 6:59:18 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=