Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 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 128 68 19 6516 2555 386 Max 129 69 21 6520 2587 389 Sum 4613 2477 697 234681 92589 13949 bravais-lattice index = 14 lattice parameter (alat) = 13.3018 a.u. unit-cell volume = 2353.5824 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 13.301781 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 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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: 234681 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 92589 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.41 Mb ( 668, 236) NL pseudopotentials 3.75 Mb ( 334, 736) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6520) G-vector shells 0.01 Mb ( 1057) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.62 Mb ( 668, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 5.30 Mb ( 736, 2, 236) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 195.97180, renormalised to 196.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 28.5 secs total energy = -1776.35559542 Ry Harris-Foulkes estimate = -1778.87699606 Ry estimated scf accuracy < 3.27316556 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 4.6 total cpu time spent up to now is 55.9 secs total energy = -1776.61359182 Ry Harris-Foulkes estimate = -1779.85487094 Ry estimated scf accuracy < 7.64565116 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.3 total cpu time spent up to now is 76.9 secs total energy = -1778.03047756 Ry Harris-Foulkes estimate = -1778.09781267 Ry estimated scf accuracy < 0.13507357 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 3.4 total cpu time spent up to now is 97.7 secs total energy = -1778.06321948 Ry Harris-Foulkes estimate = -1778.07006647 Ry estimated scf accuracy < 0.01626185 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-06, avg # of iterations = 5.8 total cpu time spent up to now is 122.3 secs total energy = -1778.06620388 Ry Harris-Foulkes estimate = -1778.06641753 Ry estimated scf accuracy < 0.00049175 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 4.6 total cpu time spent up to now is 147.9 secs total energy = -1778.06637274 Ry Harris-Foulkes estimate = -1778.06648194 Ry estimated scf accuracy < 0.00021279 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 2.1 total cpu time spent up to now is 165.5 secs total energy = -1778.06641464 Ry Harris-Foulkes estimate = -1778.06641683 Ry estimated scf accuracy < 0.00000476 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.8 total cpu time spent up to now is 191.3 secs total energy = -1778.06641660 Ry Harris-Foulkes estimate = -1778.06641702 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 2.3 total cpu time spent up to now is 209.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11633 PWs) bands (ev): -51.8455 -51.8455 -51.8042 -51.8042 -51.8042 -51.8042 -51.8042 -51.8042 -51.7964 -51.7964 -51.7964 -51.7964 -51.7964 -51.7964 -51.7740 -51.7740 -51.7740 -51.7740 -51.7740 -51.7740 -51.7667 -51.7667 -51.7667 -51.7667 -24.7921 -24.7921 -24.7921 -24.7921 -24.7781 -24.7781 -24.7738 -24.7738 -24.7738 -24.7738 -24.7180 -24.7180 -24.7180 -24.7180 -24.7097 -24.7097 -24.6953 -24.6953 -24.6902 -24.6902 -24.6902 -24.6902 -24.5687 -24.5687 -16.4399 -16.4399 -16.4246 -16.4246 -16.3605 -16.3605 -16.3605 -16.3605 -16.3133 -16.3133 -16.2911 -16.2911 -16.2616 -16.2616 -16.2616 -16.2616 -16.1917 -16.1917 -16.0957 -16.0957 -16.0957 -16.0957 -16.0855 -16.0855 -16.0855 -16.0855 -16.0236 -16.0236 -16.0044 -16.0044 -16.0044 -16.0044 -15.9819 -15.9819 -15.8963 -15.8963 -15.8643 -15.8643 -15.8643 -15.8643 -15.7957 -15.7957 -15.7957 -15.7957 -15.6809 -15.6809 -15.6809 -15.6809 2.8803 2.8803 4.8140 4.8140 4.8140 4.8140 4.8625 4.8625 6.5990 6.5990 8.3406 8.3406 8.3406 8.3406 8.3761 8.3761 9.4098 9.4098 9.4260 9.4260 9.4260 9.4260 9.9983 9.9983 9.9983 9.9983 10.0277 10.0277 10.0572 10.0572 10.0572 10.0572 10.5096 10.5096 10.5096 10.5096 10.5611 10.5611 12.2263 12.2263 12.2263 12.2263 12.2374 12.2374 12.4167 12.4167 12.5146 12.5146 12.5178 12.5178 12.5178 12.5178 12.6016 12.6016 12.6016 12.6016 12.8491 12.8491 12.8491 12.8491 12.9444 12.9444 12.9444 12.9444 12.9675 12.9675 13.1308 13.1308 13.3566 13.3566 13.5590 13.5590 13.6126 13.6126 13.6126 13.6126 13.6443 13.6443 14.1964 14.1964 14.1964 14.1964 14.2284 14.2284 14.4305 14.4305 14.4350 14.4350 14.4350 14.4350 15.2560 15.2560 15.2646 15.2646 15.2646 15.2646 15.6981 15.6981 15.6981 15.6981 15.8793 15.8793 16.0140 16.0140 16.0140 16.0140 16.4372 16.4372 16.4372 16.4372 16.5027 16.5027 16.6574 16.6574 17.3653 17.3653 17.3653 17.3653 17.3809 17.3809 17.4615 17.4615 17.4615 17.4615 17.5054 17.5054 18.2226 18.2226 18.2226 18.2226 18.3467 18.3467 18.3467 18.3467 18.3988 18.3988 18.4611 18.4611 18.5444 18.5444 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 0.6715 0.6715 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 k = 0.0000 0.0000 0.2500 ( 11576 PWs) bands (ev): -51.8418 -51.8418 -51.8175 -51.8175 -51.8023 -51.8023 -51.8000 -51.8000 -51.7975 -51.7975 -51.7968 -51.7968 -51.7903 -51.7903 -51.7777 -51.7777 -51.7755 -51.7755 -51.7695 -51.7695 -51.7669 -51.7669 -51.7664 -51.7664 -24.7939 -24.7935 -24.7924 -24.7923 -24.7873 -24.7858 -24.7709 -24.7659 -24.7649 -24.7636 -24.7322 -24.7305 -24.7188 -24.7149 -24.7109 -24.7097 -24.7089 -24.7003 -24.6985 -24.6982 -24.6522 -24.6521 -24.5800 -24.5798 -16.4675 -16.4315 -16.4071 -16.3984 -16.3722 -16.3651 -16.3482 -16.3471 -16.3378 -16.3328 -16.3310 -16.2818 -16.2554 -16.2369 -16.2326 -16.2234 -16.1924 -16.1619 -16.1405 -16.1375 -16.1214 -16.1145 -16.1101 -16.0697 -16.0595 -16.0511 -16.0437 -16.0320 -16.0211 -16.0166 -16.0015 -15.9875 -15.9573 -15.9383 -15.9362 -15.9342 -15.8848 -15.8679 -15.8300 -15.8290 -15.8270 -15.7803 -15.7682 -15.7432 -15.7164 -15.6930 -15.6918 -15.6888 3.0711 3.0712 4.2579 4.2651 4.8808 4.9309 5.0559 5.1272 6.7640 6.7648 7.7776 7.7853 8.4941 8.4988 8.7070 8.8065 9.0822 9.1083 9.1152 9.1740 9.3806 9.3819 9.5249 9.5399 9.5727 9.6300 10.2741 10.3439 10.4951 10.5359 10.5552 10.5994 10.6720 10.6757 10.7847 10.8924 10.9509 10.9990 11.9365 12.0514 12.0623 12.1119 12.1668 12.2089 12.2468 12.2725 12.2791 12.3718 12.3757 12.3760 12.4605 12.4827 12.5056 12.5575 12.5738 12.5970 12.6080 12.6189 12.6210 12.7376 12.7981 12.8020 12.9368 12.9793 13.2362 13.3100 13.3592 13.4031 13.4390 13.4583 13.4589 13.4684 13.6092 13.6177 13.7554 13.8236 13.8861 13.8897 13.9689 14.0289 14.1980 14.2021 14.2351 14.2686 14.3840 14.3953 14.4589 14.4612 14.7549 14.7639 14.7779 14.7911 14.9603 15.0079 15.1098 15.1667 15.7518 15.7590 15.8522 15.8598 15.8923 15.9106 15.9740 16.0362 16.2563 16.2902 16.2953 16.4024 16.5900 16.6061 16.7303 16.7445 16.8028 16.8792 16.9013 17.0667 17.1763 17.3150 17.3351 17.3975 17.4609 17.4610 17.6852 17.7716 17.7809 17.8774 17.9319 17.9327 18.0620 18.0692 18.1010 18.1324 18.1370 18.2206 18.3067 18.3176 18.3765 18.4953 18.5000 18.5255 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 0.9999 0.9375 0.8957 0.4405 0.1706 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11524 PWs) bands (ev): -51.8316 -51.8316 -51.8316 -51.8316 -51.7996 -51.7996 -51.7996 -51.7996 -51.7978 -51.7978 -51.7978 -51.7978 -51.7849 -51.7849 -51.7849 -51.7849 -51.7703 -51.7703 -51.7703 -51.7703 -51.7668 -51.7668 -51.7668 -51.7668 -24.7938 -24.7938 -24.7932 -24.7932 -24.7849 -24.7849 -24.7802 -24.7802 -24.7448 -24.7448 -24.7417 -24.7417 -24.7143 -24.7143 -24.7139 -24.7139 -24.7087 -24.7087 -24.7016 -24.7016 -24.6105 -24.6105 -24.6101 -24.6101 -16.4586 -16.4586 -16.3762 -16.3762 -16.3681 -16.3681 -16.3665 -16.3665 -16.3481 -16.3481 -16.2909 -16.2909 -16.2485 -16.2485 -16.1919 -16.1919 -16.1647 -16.1647 -16.1539 -16.1539 -16.1376 -16.1376 -16.1093 -16.1093 -16.0631 -16.0631 -16.0591 -16.0591 -16.0144 -16.0144 -15.9891 -15.9891 -15.9220 -15.9220 -15.9022 -15.9022 -15.8839 -15.8839 -15.8827 -15.8827 -15.7526 -15.7526 -15.7338 -15.7338 -15.7217 -15.7217 -15.7183 -15.7183 3.5877 3.5877 3.5886 3.5886 5.0165 5.0165 5.0985 5.0985 7.2122 7.2122 7.2125 7.2125 8.7975 8.7975 8.8781 8.8781 8.9026 8.9026 8.9409 8.9409 9.0365 9.0365 9.0440 9.0440 10.1475 10.1475 10.1897 10.1897 10.8147 10.8147 10.8414 10.8414 11.1208 11.1208 11.3105 11.3105 11.3359 11.3359 11.3387 11.3387 11.8428 11.8428 11.9751 11.9751 12.2249 12.2249 12.2889 12.2889 12.3805 12.3805 12.3855 12.3855 12.4361 12.4361 12.4629 12.4629 12.5134 12.5134 12.5917 12.5917 12.7056 12.7056 12.7791 12.7791 13.3916 13.3916 13.4526 13.4526 13.4660 13.4660 13.4767 13.4767 13.8619 13.8619 13.9197 13.9197 13.9491 13.9491 13.9948 13.9948 14.3540 14.3540 14.3905 14.3905 14.4063 14.4063 14.4411 14.4411 14.7012 14.7012 14.7118 14.7118 14.8566 14.8566 14.8645 14.8645 15.5970 15.5970 15.6723 15.6723 16.0786 16.0786 16.1446 16.1446 16.4571 16.4571 16.5943 16.5943 16.6526 16.6526 16.6749 16.6749 17.0113 17.0113 17.0995 17.0995 17.1546 17.1546 17.1789 17.1789 17.2698 17.2698 17.3454 17.3454 17.8659 17.8659 17.8691 17.8691 18.1178 18.1178 18.1860 18.1860 18.2659 18.2659 18.2985 18.2985 18.5941 18.5941 18.6862 18.6862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11594 PWs) bands (ev): -51.8385 -51.8385 -51.8195 -51.8195 -51.8080 -51.8080 -51.7999 -51.7999 -51.7989 -51.7989 -51.7960 -51.7960 -51.7866 -51.7866 -51.7776 -51.7776 -51.7753 -51.7753 -51.7697 -51.7697 -51.7666 -51.7665 -51.7661 -51.7661 -24.7973 -24.7951 -24.7933 -24.7920 -24.7866 -24.7849 -24.7689 -24.7665 -24.7654 -24.7650 -24.7438 -24.7389 -24.7216 -24.7181 -24.7119 -24.7090 -24.7036 -24.7020 -24.6804 -24.6793 -24.6477 -24.6467 -24.5904 -24.5901 -16.4740 -16.4265 -16.4262 -16.3890 -16.3631 -16.3538 -16.3516 -16.3484 -16.3353 -16.3182 -16.3170 -16.2918 -16.2796 -16.2319 -16.2223 -16.2072 -16.1787 -16.1716 -16.1514 -16.1398 -16.1381 -16.1206 -16.1034 -16.0822 -16.0783 -16.0623 -16.0497 -16.0317 -16.0136 -16.0016 -15.9944 -15.9829 -15.9510 -15.9490 -15.9166 -15.9152 -15.9073 -15.8690 -15.8486 -15.8437 -15.7844 -15.7700 -15.7549 -15.7494 -15.7287 -15.7259 -15.6902 -15.6790 3.2461 3.2463 4.1648 4.1769 4.7469 4.7534 5.0592 5.0920 6.9178 6.9197 7.7169 7.7274 8.2548 8.2935 8.8021 8.8083 8.8620 8.8951 9.2639 9.3014 9.3987 9.4297 9.7216 9.7713 9.8198 9.8379 9.8435 9.9087 10.2193 10.2293 10.6352 10.7013 10.8857 10.9726 11.1816 11.2280 11.3332 11.3732 11.7011 11.7093 11.7414 11.7777 11.9087 11.9564 12.0138 12.0296 12.2162 12.2310 12.2594 12.2881 12.3994 12.4253 12.5061 12.5331 12.6556 12.6970 12.8275 12.8646 12.8668 12.9238 12.9276 12.9361 13.0113 13.0121 13.2715 13.2971 13.3019 13.3398 13.3519 13.4042 13.5728 13.6129 13.6399 13.6412 13.6920 13.6967 13.9298 13.9341 14.1170 14.1225 14.1685 14.2016 14.2196 14.2556 14.3899 14.4068 14.5058 14.5386 14.6087 14.6624 14.7759 14.8057 14.9556 15.0376 15.1466 15.2289 15.3942 15.5570 15.5761 15.6865 16.1357 16.1743 16.1869 16.2087 16.2490 16.3248 16.4280 16.4290 16.5425 16.5805 16.6689 16.7024 16.9725 17.0147 17.0777 17.1241 17.2070 17.2316 17.3767 17.3924 17.5395 17.5639 17.5934 17.6609 17.8027 17.8201 17.9731 18.0606 18.1057 18.1536 18.1898 18.2246 18.2628 18.2791 18.2978 18.4117 18.4191 18.4421 18.4907 18.5167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11624 PWs) bands (ev): -51.8295 -51.8295 -51.8295 -51.8295 -51.8056 -51.8056 -51.8056 -51.8056 -51.7969 -51.7969 -51.7969 -51.7969 -51.7823 -51.7823 -51.7823 -51.7823 -51.7706 -51.7706 -51.7706 -51.7706 -51.7665 -51.7665 -51.7665 -51.7665 -24.7959 -24.7959 -24.7933 -24.7933 -24.7836 -24.7836 -24.7808 -24.7808 -24.7539 -24.7539 -24.7500 -24.7500 -24.7178 -24.7178 -24.7149 -24.7149 -24.6886 -24.6886 -24.6859 -24.6859 -24.6180 -24.6180 -24.6172 -24.6172 -16.4602 -16.4602 -16.4084 -16.4084 -16.3554 -16.3554 -16.3423 -16.3423 -16.3246 -16.3246 -16.2990 -16.2990 -16.2384 -16.2384 -16.2197 -16.2197 -16.1855 -16.1855 -16.1508 -16.1508 -16.1175 -16.1175 -16.1132 -16.1132 -16.0746 -16.0746 -16.0617 -16.0617 -15.9973 -15.9973 -15.9749 -15.9749 -15.9410 -15.9410 -15.9070 -15.9070 -15.8890 -15.8890 -15.8537 -15.8537 -15.7872 -15.7872 -15.7485 -15.7485 -15.7147 -15.7147 -15.6967 -15.6967 3.6983 3.6983 3.7089 3.7089 4.8454 4.8454 4.9062 4.9062 7.3253 7.3253 7.3279 7.3279 8.4033 8.4033 8.4349 8.4349 9.0350 9.0350 9.0856 9.0856 9.4981 9.4981 9.5455 9.5455 10.0611 10.0611 10.1090 10.1090 10.4936 10.4936 10.5657 10.5657 11.1681 11.1681 11.2103 11.2103 11.3325 11.3325 11.3520 11.3520 11.6662 11.6662 11.7647 11.7647 12.0650 12.0650 12.1460 12.1460 12.3287 12.3287 12.3757 12.3757 12.4348 12.4348 12.5136 12.5136 12.7542 12.7542 12.7969 12.7969 13.1652 13.1652 13.2129 13.2129 13.3120 13.3120 13.3469 13.3469 13.4897 13.4897 13.5754 13.5754 13.7840 13.7840 13.8244 13.8244 13.9588 13.9588 13.9975 13.9975 14.2227 14.2227 14.2549 14.2549 14.4466 14.4466 14.4932 14.4932 14.7346 14.7346 14.7638 14.7638 14.8808 14.8808 14.9282 14.9282 15.4423 15.4423 15.5511 15.5511 15.9564 15.9564 16.0556 16.0556 16.5615 16.5615 16.6144 16.6144 16.8503 16.8503 16.9213 16.9213 17.0360 17.0360 17.1009 17.1009 17.2986 17.2986 17.3463 17.3463 17.6165 17.6165 17.6715 17.6715 17.7939 17.7939 17.8557 17.8557 17.9868 17.9868 18.0484 18.0484 18.1951 18.1951 18.3280 18.3280 18.7583 18.7583 18.8187 18.8187 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11576 PWs) bands (ev): -51.8262 -51.8262 -51.8262 -51.8262 -51.8113 -51.8113 -51.8113 -51.8113 -51.7961 -51.7961 -51.7961 -51.7961 -51.7815 -51.7815 -51.7815 -51.7815 -51.7690 -51.7690 -51.7690 -51.7690 -51.7672 -51.7672 -51.7672 -51.7672 -24.7924 -24.7924 -24.7924 -24.7924 -24.7870 -24.7870 -24.7870 -24.7870 -24.7537 -24.7537 -24.7537 -24.7537 -24.7189 -24.7189 -24.7189 -24.7189 -24.6696 -24.6696 -24.6696 -24.6696 -24.6279 -24.6279 -24.6279 -24.6279 -16.4438 -16.4438 -16.4438 -16.4438 -16.3405 -16.3405 -16.3405 -16.3405 -16.2881 -16.2881 -16.2881 -16.2881 -16.2525 -16.2525 -16.2525 -16.2525 -16.1736 -16.1736 -16.1736 -16.1736 -16.1137 -16.1137 -16.1137 -16.1137 -16.0500 -16.0500 -16.0500 -16.0500 -16.0038 -16.0038 -16.0038 -16.0038 -15.9275 -15.9275 -15.9275 -15.9275 -15.8512 -15.8512 -15.8512 -15.8512 -15.7896 -15.7896 -15.7896 -15.7896 -15.6958 -15.6958 -15.6958 -15.6958 3.8633 3.8633 3.8633 3.8633 4.6536 4.6536 4.6536 4.6536 7.5018 7.5018 7.5018 7.5018 8.1226 8.1226 8.1226 8.1226 9.2567 9.2567 9.2567 9.2567 9.6458 9.6458 9.6458 9.6458 10.1814 10.1814 10.1814 10.1814 10.4602 10.4602 10.4602 10.4602 10.9692 10.9692 10.9692 10.9692 11.1990 11.1990 11.1990 11.1990 11.5359 11.5359 11.5359 11.5359 11.9944 11.9944 11.9944 11.9944 12.3314 12.3314 12.3314 12.3314 12.5161 12.5161 12.5161 12.5161 13.2447 13.2447 13.2447 13.2447 13.3838 13.3838 13.3838 13.3838 13.4470 13.4470 13.4470 13.4470 13.5540 13.5540 13.5540 13.5540 13.7785 13.7785 13.7785 13.7785 13.9125 13.9125 13.9125 13.9125 14.2536 14.2536 14.2536 14.2536 14.3028 14.3028 14.3028 14.3028 14.6107 14.6107 14.6107 14.6107 14.6795 14.6795 14.6795 14.6795 15.8255 15.8255 15.8255 15.8255 15.9303 15.9303 15.9303 15.9303 16.7615 16.7615 16.7615 16.7615 16.9175 16.9175 16.9175 16.9175 17.1206 17.1206 17.1206 17.1206 17.2631 17.2631 17.2631 17.2631 17.7850 17.7850 17.7850 17.7850 17.9367 17.9367 17.9367 17.9367 18.0541 18.0541 18.0541 18.0541 18.2605 18.2605 18.2605 18.2605 18.8350 18.8350 18.8350 18.8350 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 0.9907 0.9907 0.9907 0.9907 0.0460 0.0460 0.0460 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11632 PWs) bands (ev): -51.8354 -51.8354 -51.8200 -51.8199 -51.8101 -51.8101 -51.8051 -51.8051 -51.7968 -51.7968 -51.7956 -51.7956 -51.7863 -51.7863 -51.7790 -51.7790 -51.7732 -51.7732 -51.7694 -51.7694 -51.7662 -51.7662 -51.7656 -51.7656 -24.7994 -24.7953 -24.7949 -24.7948 -24.7870 -24.7860 -24.7750 -24.7735 -24.7616 -24.7609 -24.7458 -24.7366 -24.7217 -24.7181 -24.7161 -24.7142 -24.6890 -24.6885 -24.6772 -24.6717 -24.6481 -24.6451 -24.6001 -24.5996 -16.4797 -16.4514 -16.3943 -16.3782 -16.3744 -16.3701 -16.3381 -16.3350 -16.3270 -16.3145 -16.3050 -16.2895 -16.2894 -16.2367 -16.2349 -16.1998 -16.1947 -16.1649 -16.1465 -16.1420 -16.1410 -16.1142 -16.1129 -16.0929 -16.0808 -16.0488 -16.0436 -16.0349 -16.0140 -16.0091 -16.0006 -15.9924 -15.9574 -15.9402 -15.9165 -15.8886 -15.8845 -15.8840 -15.8757 -15.8394 -15.7726 -15.7683 -15.7545 -15.7512 -15.7388 -15.7359 -15.6969 -15.6675 3.4064 3.4073 4.1495 4.1678 4.6256 4.6364 4.9590 4.9835 7.0540 7.0575 7.6791 7.6997 8.1177 8.1811 8.5657 8.5812 9.0740 9.1370 9.2562 9.2734 9.4536 9.4741 9.6249 9.6410 9.9706 10.0321 10.0431 10.0714 10.2116 10.2724 10.5617 10.5694 10.7814 10.7970 11.3058 11.3096 11.3471 11.3700 11.5418 11.5775 11.5796 11.6307 11.7253 11.7453 11.9144 11.9502 12.1931 12.3090 12.3476 12.3810 12.4175 12.4895 12.6022 12.6484 12.6966 12.7008 12.7548 12.7748 12.9376 12.9427 12.9596 12.9800 13.0077 13.0342 13.0636 13.1462 13.3112 13.3404 13.5621 13.5829 13.6081 13.6169 13.7151 13.7218 13.9274 13.9473 13.9896 14.0133 14.0272 14.0500 14.2090 14.2257 14.2481 14.2482 14.3857 14.4185 14.5403 14.5893 14.6283 14.6327 14.6822 14.7321 14.8186 14.8440 15.1337 15.1348 15.4783 15.5432 15.5996 15.7217 15.8354 15.8934 16.0870 16.0925 16.1475 16.2393 16.5973 16.7404 16.7542 16.7708 16.7834 16.9182 17.0727 17.1224 17.4074 17.4146 17.4756 17.4914 17.5129 17.5170 17.6017 17.6500 17.6615 17.7083 17.7218 17.7339 17.8058 17.8156 17.8837 17.9513 18.1152 18.1962 18.2679 18.2697 18.2727 18.2847 18.4836 18.5146 18.6481 18.6855 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 0.9809 0.4206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11632 PWs) bands (ev): -51.8273 -51.8273 -51.8273 -51.8273 -51.8088 -51.8088 -51.8088 -51.8088 -51.7965 -51.7965 -51.7965 -51.7965 -51.7835 -51.7835 -51.7835 -51.7835 -51.7693 -51.7693 -51.7693 -51.7693 -51.7660 -51.7660 -51.7660 -51.7660 -24.7976 -24.7976 -24.7951 -24.7951 -24.7868 -24.7868 -24.7854 -24.7854 -24.7510 -24.7510 -24.7466 -24.7466 -24.7172 -24.7172 -24.7141 -24.7141 -24.6803 -24.6803 -24.6772 -24.6772 -24.6251 -24.6251 -24.6238 -24.6238 -16.4708 -16.4708 -16.3933 -16.3933 -16.3636 -16.3636 -16.3334 -16.3334 -16.3181 -16.3181 -16.2862 -16.2862 -16.2455 -16.2455 -16.2318 -16.2318 -16.2043 -16.2043 -16.1496 -16.1496 -16.1088 -16.1088 -16.0960 -16.0960 -16.0762 -16.0762 -16.0521 -16.0521 -16.0012 -16.0012 -15.9827 -15.9827 -15.9681 -15.9681 -15.8976 -15.8976 -15.8768 -15.8768 -15.8558 -15.8558 -15.7793 -15.7793 -15.7583 -15.7583 -15.7342 -15.7342 -15.6786 -15.6786 3.8081 3.8081 3.8221 3.8221 4.7088 4.7088 4.7569 4.7569 7.4050 7.4050 7.4127 7.4127 8.2129 8.2129 8.2448 8.2448 9.1959 9.1959 9.2442 9.2442 9.5926 9.5926 9.6189 9.6189 10.0801 10.0801 10.1186 10.1186 10.4794 10.4794 10.5293 10.5293 10.9405 10.9405 10.9659 10.9659 11.2853 11.2853 11.3307 11.3307 11.5277 11.5277 11.6527 11.6527 11.9619 11.9619 12.0909 12.0909 12.3309 12.3309 12.3558 12.3558 12.6405 12.6405 12.6486 12.6486 12.8621 12.8621 12.9163 12.9163 13.0964 13.0964 13.1338 13.1338 13.3898 13.3898 13.4435 13.4435 13.6656 13.6656 13.7082 13.7082 13.8589 13.8589 13.8804 13.8804 13.9733 13.9733 14.0075 14.0075 14.1526 14.1526 14.2028 14.2028 14.4239 14.4239 14.4796 14.4796 14.6324 14.6324 14.6720 14.6720 14.8442 14.8442 14.9180 14.9180 15.4503 15.4503 15.5803 15.5803 15.9510 15.9510 16.0637 16.0637 16.5719 16.5719 16.6673 16.6673 16.8342 16.8342 16.9259 16.9259 17.2263 17.2263 17.3041 17.3041 17.3756 17.3756 17.4673 17.4673 17.7191 17.7191 17.7527 17.7527 17.8574 17.8574 17.9134 17.9134 18.0497 18.0497 18.1041 18.1041 18.2657 18.2657 18.4029 18.4029 18.5350 18.5350 18.5866 18.5866 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 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11604 PWs) bands (ev): -51.8241 -51.8241 -51.8241 -51.8241 -51.8132 -51.8132 -51.8132 -51.8132 -51.7954 -51.7954 -51.7954 -51.7954 -51.7852 -51.7852 -51.7852 -51.7852 -51.7671 -51.7671 -51.7671 -51.7671 -51.7663 -51.7663 -51.7663 -51.7663 -24.7961 -24.7961 -24.7950 -24.7950 -24.7926 -24.7926 -24.7926 -24.7926 -24.7446 -24.7446 -24.7417 -24.7417 -24.7198 -24.7198 -24.7164 -24.7164 -24.6676 -24.6676 -24.6639 -24.6639 -24.6356 -24.6356 -24.6337 -24.6337 -16.4756 -16.4756 -16.3992 -16.3992 -16.3401 -16.3401 -16.3337 -16.3337 -16.3030 -16.3030 -16.2987 -16.2987 -16.2566 -16.2566 -16.2361 -16.2361 -16.2047 -16.2047 -16.1340 -16.1340 -16.1255 -16.1255 -16.0936 -16.0936 -16.0581 -16.0581 -16.0377 -16.0377 -16.0196 -16.0196 -15.9976 -15.9976 -15.9779 -15.9779 -15.8956 -15.8956 -15.8597 -15.8597 -15.8561 -15.8561 -15.7787 -15.7787 -15.7751 -15.7751 -15.7338 -15.7338 -15.6712 -15.6712 3.9739 3.9739 3.9802 3.9802 4.5345 4.5345 4.5438 4.5438 7.5405 7.5405 7.5533 7.5533 8.0113 8.0113 8.0343 8.0343 9.2664 9.2664 9.2665 9.2665 9.6821 9.6821 9.7140 9.7140 10.2390 10.2390 10.2790 10.2790 10.5892 10.5892 10.6021 10.6021 10.6933 10.6933 10.7066 10.7066 11.1335 11.1335 11.1635 11.1635 11.5101 11.5101 11.5500 11.5500 11.6788 11.6788 11.7096 11.7096 12.4833 12.4833 12.5227 12.5227 12.6028 12.6028 12.6151 12.6151 13.1130 13.1130 13.1605 13.1605 13.2888 13.2888 13.2927 13.2927 13.6190 13.6190 13.6280 13.6280 13.6888 13.6888 13.7301 13.7301 13.7927 13.7927 13.8337 13.8337 13.9791 13.9791 13.9838 13.9838 14.1637 14.1637 14.1870 14.1870 14.3118 14.3118 14.3301 14.3301 14.5503 14.5503 14.5716 14.5716 14.6542 14.6542 14.6707 14.6707 15.8632 15.8632 15.9163 15.9163 15.9648 15.9648 16.0074 16.0074 16.6625 16.6625 16.8232 16.8232 16.8437 16.8437 16.8496 16.8496 17.1421 17.1421 17.2523 17.2523 17.3269 17.3269 17.3935 17.3935 17.8344 17.8344 17.8711 17.8711 17.9781 17.9781 18.0284 18.0284 18.1194 18.1194 18.1622 18.1622 18.3466 18.3466 18.3603 18.3603 18.4467 18.4467 18.6436 18.6436 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 0.8695 0.8695 0.1189 0.1189 0.0038 0.0038 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 11656 PWs) bands (ev): -51.8187 -51.8187 -51.8187 -51.8187 -51.8187 -51.8187 -51.8187 -51.8187 -51.7915 -51.7915 -51.7915 -51.7915 -51.7915 -51.7915 -51.7915 -51.7915 -51.7656 -51.7656 -51.7656 -51.7656 -51.7656 -51.7656 -51.7656 -51.7656 -24.7981 -24.7981 -24.7981 -24.7981 -24.7981 -24.7981 -24.7961 -24.7961 -24.7285 -24.7285 -24.7285 -24.7285 -24.7285 -24.7285 -24.7201 -24.7201 -24.6572 -24.6572 -24.6493 -24.6493 -24.6493 -24.6493 -24.6493 -24.6493 -16.4860 -16.4860 -16.3511 -16.3511 -16.3511 -16.3511 -16.3511 -16.3511 -16.2980 -16.2980 -16.2980 -16.2980 -16.2980 -16.2980 -16.2012 -16.2012 -16.1609 -16.1609 -16.1609 -16.1609 -16.1609 -16.1609 -16.0800 -16.0800 -16.0251 -16.0251 -16.0225 -16.0225 -16.0225 -16.0225 -16.0225 -16.0225 -16.0117 -16.0117 -15.8710 -15.8710 -15.8710 -15.8710 -15.8710 -15.8710 -15.7620 -15.7620 -15.7620 -15.7620 -15.7620 -15.7620 -15.6645 -15.6645 4.2514 4.2514 4.2514 4.2514 4.2514 4.2514 4.2735 4.2735 7.7417 7.7417 7.7417 7.7417 7.7417 7.7417 7.7803 7.7803 9.4712 9.4712 9.4750 9.4750 9.4750 9.4750 9.4750 9.4750 10.5137 10.5137 10.5327 10.5327 10.5327 10.5327 10.5327 10.5327 10.8273 10.8273 10.9756 10.9756 10.9756 10.9756 10.9756 10.9756 11.3222 11.3222 11.3222 11.3222 11.3222 11.3222 11.4136 11.4136 12.5944 12.5944 12.5944 12.5944 12.5944 12.5944 12.5960 12.5960 13.3231 13.3231 13.4329 13.4329 13.4329 13.4329 13.4329 13.4329 13.6797 13.6797 13.6797 13.6797 13.6797 13.6797 13.7921 13.7921 13.9171 13.9171 13.9171 13.9171 13.9171 13.9171 14.0373 14.0373 14.0458 14.0458 14.0458 14.0458 14.0458 14.0458 14.1016 14.1016 14.5917 14.5917 14.6208 14.6208 14.6208 14.6208 14.6208 14.6208 16.1261 16.1261 16.3500 16.3500 16.3500 16.3500 16.3500 16.3500 16.4092 16.4092 16.5165 16.5165 16.5165 16.5165 16.5165 16.5165 17.3534 17.3534 17.3534 17.3534 17.3534 17.3534 17.4356 17.4356 17.7808 17.7808 17.7808 17.7808 17.7808 17.7808 17.8880 17.8880 18.2868 18.2868 18.2868 18.2868 18.2868 18.2868 18.4458 18.4458 18.8794 18.8794 19.1619 19.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.8890 ev ! total energy = -1778.06641677 Ry Harris-Foulkes estimate = -1778.06641677 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -396.26133129 Ry hartree contribution = 289.27383673 Ry xc contribution = -530.45880544 Ry ewald contribution = -1140.61960993 Ry smearing contrib. (-TS) = -0.00050684 Ry convergence has been achieved in 9 iterations Writing output data file Ta3Al2C.save init_run : 12.04s CPU 8.49s WALL ( 1 calls) electrons : 262.26s CPU 198.71s WALL ( 1 calls) Called by init_run: wfcinit : 9.91s CPU 7.22s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 202.22s CPU 166.26s WALL ( 9 calls) sum_band : 50.18s CPU 26.46s WALL ( 9 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.25s CPU 0.13s WALL ( 10 calls) newd : 10.21s CPU 6.17s WALL ( 10 calls) mix_rho : 0.18s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.50s WALL ( 190 calls) cegterg : 189.60s CPU 159.74s WALL ( 90 calls) Called by sum_band: sum_band:bec : 8.20s CPU 4.16s WALL ( 90 calls) addusdens : 4.54s CPU 2.92s WALL ( 9 calls) Called by *egterg: h_psi : 107.81s CPU 76.20s WALL ( 421 calls) s_psi : 20.44s CPU 20.33s WALL ( 421 calls) g_psi : 0.11s CPU 0.16s WALL ( 321 calls) cdiaghg : 46.90s CPU 47.56s WALL ( 411 calls) cegterg:over : 7.98s CPU 7.99s WALL ( 321 calls) cegterg:upda : 5.99s CPU 6.05s WALL ( 321 calls) cegterg:last : 2.62s CPU 2.67s WALL ( 90 calls) cdiaghg:chol : 3.20s CPU 3.24s WALL ( 411 calls) cdiaghg:inve : 2.31s CPU 2.39s WALL ( 411 calls) cdiaghg:para : 4.73s CPU 4.68s WALL ( 822 calls) Called by h_psi: h_psi:vloc : 75.91s CPU 46.60s WALL ( 421 calls) h_psi:vnl : 31.28s CPU 29.13s WALL ( 421 calls) add_vuspsi : 14.82s CPU 14.85s WALL ( 421 calls) General routines calbec : 29.37s CPU 20.88s WALL ( 511 calls) fft : 1.10s CPU 0.56s WALL ( 294 calls) ffts : 0.10s CPU 0.05s WALL ( 76 calls) fftw : 90.26s CPU 52.91s WALL ( 281584 calls) interpolate : 0.23s CPU 0.12s WALL ( 76 calls) Parallel routines fft_scatter : 31.62s CPU 21.48s WALL ( 281954 calls) PWSCF : 4m41.06s CPU 3m35.83s WALL This run was terminated on: 0:30:35 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=