Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:45:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 35 10 3173 1381 222 Max 62 36 11 3182 1396 229 Sum 1977 1131 343 101669 44389 7173 bravais-lattice index = 14 lattice parameter (alat) = 6.0099 a.u. unit-cell volume = 852.5569 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.009896 celldm(2)= 1.871647 celldm(3)= 2.098450 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 1.871647 0.000000 ) a(3) = ( 0.000000 0.000000 2.098450 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.534289 -0.000000 ) b(3) = ( 0.000000 0.000000 0.476542 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Sb 5.00 121.76000 Sb( 1.00) Ru 16.00 101.07000 Ru( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9358237 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0492249 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9358237 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0492249 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9358237 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0492249 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9358237 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0492249 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1191356), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.2382711), wk = 0.0078125 k( 4) = ( 0.0000000 0.1335722 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1335722 0.1191356), wk = 0.0312500 k( 6) = ( 0.0000000 0.1335722 -0.2382711), wk = 0.0156250 k( 7) = ( 0.0000000 -0.2671443 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.2671443 0.1191356), wk = 0.0156250 k( 9) = ( 0.0000000 -0.2671443 -0.2382711), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.1191356), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.2382711), wk = 0.0156250 k( 13) = ( 0.1250000 0.1335722 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.1335722 0.1191356), wk = 0.0625000 k( 15) = ( 0.1250000 0.1335722 -0.2382711), wk = 0.0312500 k( 16) = ( 0.1250000 -0.2671443 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.2671443 0.1191356), wk = 0.0312500 k( 18) = ( 0.1250000 -0.2671443 -0.2382711), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.1191356), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.2382711), wk = 0.0156250 k( 22) = ( 0.2500000 0.1335722 -0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.1335722 0.1191356), wk = 0.0625000 k( 24) = ( 0.2500000 0.1335722 -0.2382711), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2671443 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.2671443 0.1191356), wk = 0.0312500 k( 27) = ( 0.2500000 -0.2671443 -0.2382711), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.1191356), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.2382711), wk = 0.0156250 k( 31) = ( 0.3750000 0.1335722 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1335722 0.1191356), wk = 0.0625000 k( 33) = ( 0.3750000 0.1335722 -0.2382711), wk = 0.0312500 k( 34) = ( 0.3750000 -0.2671443 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.2671443 0.1191356), wk = 0.0312500 k( 36) = ( 0.3750000 -0.2671443 -0.2382711), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.1191356), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.2382711), wk = 0.0078125 k( 40) = ( -0.5000000 0.1335722 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1335722 0.1191356), wk = 0.0312500 k( 42) = ( -0.5000000 0.1335722 -0.2382711), wk = 0.0156250 k( 43) = ( -0.5000000 -0.2671443 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.2671443 0.1191356), wk = 0.0156250 k( 45) = ( -0.5000000 -0.2671443 -0.2382711), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0625000 k( 33) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 42) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 101669 G-vectors FFT dimensions: ( 40, 72, 80) Smooth grid: 44389 G-vectors FFT dimensions: ( 27, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 372, 62) NL pseudopotentials 0.58 Mb ( 186, 204) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3180) G-vector shells 0.01 Mb ( 1583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 372, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 51.99637, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 16.5 secs total energy = -473.25953267 Ry Harris-Foulkes estimate = -474.30329366 Ry estimated scf accuracy < 2.22244960 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-03, avg # of iterations = 2.8 total cpu time spent up to now is 26.4 secs total energy = -473.76598523 Ry Harris-Foulkes estimate = -474.29154437 Ry estimated scf accuracy < 2.00818292 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 2.0 total cpu time spent up to now is 35.3 secs total energy = -473.95587504 Ry Harris-Foulkes estimate = -473.98664094 Ry estimated scf accuracy < 0.06494084 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 4.0 total cpu time spent up to now is 48.5 secs total energy = -473.96696874 Ry Harris-Foulkes estimate = -473.99284456 Ry estimated scf accuracy < 0.08498555 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.7 secs total energy = -473.98032124 Ry Harris-Foulkes estimate = -473.98099550 Ry estimated scf accuracy < 0.00314601 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 4.0 total cpu time spent up to now is 68.5 secs total energy = -473.98075833 Ry Harris-Foulkes estimate = -473.98084816 Ry estimated scf accuracy < 0.00018971 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 3.8 total cpu time spent up to now is 79.5 secs total energy = -473.98080345 Ry Harris-Foulkes estimate = -473.98080972 Ry estimated scf accuracy < 0.00003420 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 2.7 total cpu time spent up to now is 89.1 secs total energy = -473.98081107 Ry Harris-Foulkes estimate = -473.98081176 Ry estimated scf accuracy < 0.00000910 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 98.3 secs total energy = -473.98081285 Ry Harris-Foulkes estimate = -473.98081224 Ry estimated scf accuracy < 0.00000089 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 109.2 secs total energy = -473.98081374 Ry Harris-Foulkes estimate = -473.98081341 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 119.9 secs total energy = -473.98081427 Ry Harris-Foulkes estimate = -473.98081418 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 131.3 secs total energy = -473.98081441 Ry Harris-Foulkes estimate = -473.98081441 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 3.0 total cpu time spent up to now is 142.7 secs total energy = -473.98081448 Ry Harris-Foulkes estimate = -473.98081447 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 152.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5511 PWs) bands (ev): -60.5893 -60.5893 -60.5892 -60.5892 -32.9574 -32.9574 -32.9552 -32.9552 -29.6458 -29.6458 -29.6438 -29.6438 -29.5022 -29.5022 -29.4986 -29.4986 -0.9064 -0.9064 1.1756 1.1756 2.1158 2.1158 2.5336 2.5336 5.7408 5.7408 6.3713 6.3713 7.6560 7.6560 8.1287 8.1287 8.4864 8.4864 8.7547 8.7547 9.0766 9.0766 9.5881 9.5881 9.8463 9.8463 9.8742 9.8742 10.3310 10.3310 10.8000 10.8000 10.8365 10.8365 10.9465 10.9465 13.3041 13.3041 13.9798 13.9798 14.7672 14.7672 15.6617 15.6618 16.3604 16.8378 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 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 0.1191 ( 5533 PWs) bands (ev): -60.5893 -60.5893 -60.5892 -60.5892 -32.9571 -32.9571 -32.9556 -32.9556 -29.6455 -29.6455 -29.6441 -29.6441 -29.5017 -29.5017 -29.4991 -29.4991 -0.7045 -0.7045 0.6606 0.6606 2.3256 2.3256 2.5431 2.5431 5.7928 5.7928 6.9445 6.9445 7.1867 7.1867 7.7418 7.7418 8.1724 8.1724 9.2510 9.2510 9.2886 9.2886 9.7991 9.7991 9.8641 9.8641 9.9034 9.9034 10.6621 10.6621 10.7760 10.7760 10.8388 10.8388 10.9098 10.9098 13.4220 13.4220 13.9134 13.9134 14.3442 14.3442 15.0472 15.0472 15.4726 15.4726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2383 ( 5518 PWs) bands (ev): -60.5892 -60.5892 -60.5892 -60.5892 -32.9563 -32.9563 -32.9563 -32.9563 -29.6448 -29.6448 -29.6448 -29.6448 -29.5004 -29.5004 -29.5004 -29.5004 -0.1333 -0.1333 -0.1333 -0.1333 2.5090 2.5090 2.5090 2.5090 6.1758 6.1758 6.1758 6.1758 7.7234 7.7234 7.7234 7.7234 8.7620 8.7620 8.7620 8.7620 9.4976 9.4976 9.4976 9.4976 9.9199 9.9199 9.9199 9.9199 10.7354 10.7354 10.7354 10.7354 10.9809 10.9809 10.9809 10.9809 13.8904 13.8904 13.8904 13.8904 14.3703 14.3703 14.3703 14.3703 15.1904 15.1904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1336-0.0000 ( 5514 PWs) bands (ev): -60.5892 -60.5892 -60.5892 -60.5892 -32.9571 -32.9571 -32.9556 -32.9556 -29.6455 -29.6455 -29.6441 -29.6441 -29.5017 -29.5017 -29.4991 -29.4991 -0.6444 -0.6444 0.9586 0.9586 2.0860 2.0860 2.1238 2.1238 6.0286 6.0286 6.6576 6.6576 6.9140 6.9140 8.2236 8.2236 8.8110 8.8110 8.8916 8.8916 9.2790 9.2790 9.7594 9.7594 9.8587 9.8587 9.8945 9.8945 10.7122 10.7122 10.7744 10.7744 10.8088 10.8088 10.9140 10.9140 13.5271 13.5271 14.4505 14.4505 14.5385 14.5385 15.2643 15.2643 16.5534 16.5534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1336 0.1191 ( 5534 PWs) bands (ev): -60.5892 -60.5892 -60.5892 -60.5892 -32.9569 -32.9569 -32.9558 -32.9558 -29.6453 -29.6453 -29.6443 -29.6443 -29.5013 -29.5013 -29.4995 -29.4995 -0.4491 -0.4491 0.7447 0.7447 1.7601 1.7601 2.2509 2.2509 6.2172 6.2172 6.7457 6.7457 7.1682 7.1682 8.2509 8.2509 8.6566 8.6566 9.1465 9.1465 9.3803 9.3803 9.7421 9.7421 9.8192 9.8192 9.9028 9.9028 10.4179 10.4179 10.7649 10.7649 10.7944 10.7944 10.9034 10.9034 13.7393 13.7393 14.1848 14.1848 14.4775 14.4775 14.7988 14.7988 15.9306 15.9306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1336-0.2383 ( 5522 PWs) bands (ev): -60.5892 -60.5892 -60.5892 -60.5892 -32.9563 -32.9563 -32.9563 -32.9563 -29.6448 -29.6448 -29.6448 -29.6448 -29.5004 -29.5004 -29.5004 -29.5004 0.0920 0.0920 0.0920 0.0920 1.9574 1.9574 1.9574 1.9574 6.5155 6.5155 6.5155 6.5155 7.9892 7.9892 7.9892 7.9892 8.8738 8.8738 8.8738 8.8738 9.6403 9.6403 9.6403 9.6403 9.8526 9.8526 9.8526 9.8526 10.4758 10.4758 10.4758 10.4758 10.8287 10.8287 10.8287 10.8287 13.3792 13.3792 13.3792 13.3792 15.3522 15.3522 15.3522 15.3522 15.6992 15.6992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2671 0.0000 ( 5546 PWs) bands (ev): -60.5892 -60.5892 -60.5892 -60.5892 -32.9564 -32.9564 -32.9564 -32.9564 -29.6448 -29.6448 -29.6448 -29.6448 -29.5004 -29.5004 -29.5004 -29.5004 0.0904 0.0904 0.0904 0.0904 2.0570 2.0570 2.0570 2.0570 5.9362 5.9362 5.9362 5.9362 8.4507 8.4507 8.4507 8.4507 8.6272 8.6272 8.6272 8.6272 9.6547 9.6547 9.6547 9.6547 9.8922 9.8922 9.8922 9.8922 10.7257 10.7257 10.7257 10.7257 10.7960 10.7960 10.7960 10.7960 14.3452 14.3452 14.3452 14.3452 15.4242 15.4242 15.4242 15.4242 15.8070 15.8070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2671 0.1191 ( 5536 PWs) bands (ev): -60.5892 -60.5892 -60.5892 -60.5892 -32.9563 -32.9563 -32.9563 -32.9563 -29.6448 -29.6448 -29.6448 -29.6448 -29.5004 -29.5004 -29.5004 -29.5004 0.2469 0.2469 0.2469 0.2469 1.7062 1.7062 1.7062 1.7062 6.3442 6.3442 6.3442 6.3442 8.3236 8.3236 8.3236 8.3236 8.8389 8.8389 8.8389 8.8389 9.7138 9.7138 9.7138 9.7138 9.8738 9.8738 9.8738 9.8738 10.4380 10.4380 10.4380 10.4380 10.8345 10.8345 10.8345 10.8345 13.6654 13.6654 13.6654 13.6654 15.7359 15.7359 15.7360 15.7360 15.9846 15.9846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2671-0.2383 ( 5532 PWs) bands (ev): -60.5892 -60.5892 -60.5892 -60.5892 -32.9563 -32.9563 -32.9563 -32.9563 -29.6448 -29.6448 -29.6448 -29.6448 -29.5004 -29.5004 -29.5004 -29.5004 0.4956 0.4956 0.4956 0.4956 1.2915 1.2915 1.2915 1.2915 6.7376 6.7376 6.7376 6.7376 8.5824 8.5824 8.5824 8.5824 8.7492 8.7492 8.7492 8.7492 9.4001 9.4001 9.4001 9.4001 9.7722 9.7722 9.7722 9.7722 10.6762 10.6762 10.6762 10.6762 10.8697 10.8697 10.8697 10.8697 12.9333 12.9333 12.9333 12.9333 15.7705 15.7705 15.7705 15.7706 16.1367 16.1367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 5550 PWs) bands (ev): -60.5883 -60.5883 -60.5882 -60.5882 -32.9606 -32.9606 -32.9587 -32.9587 -29.6519 -29.6519 -29.6501 -29.6501 -29.5042 -29.5042 -29.5009 -29.5009 -0.6719 -0.6719 1.3798 1.3798 2.2905 2.2905 2.6845 2.6845 6.0010 6.0010 6.5990 6.5990 7.8585 7.8585 7.9512 7.9512 8.5602 8.5602 8.6647 8.6647 8.9955 8.9955 9.6487 9.6487 9.9950 9.9950 10.0410 10.0410 10.2903 10.2903 10.5635 10.5635 10.7058 10.7058 10.8368 10.8368 12.5667 12.5667 13.3841 13.3841 14.3070 14.3070 15.0620 15.0620 15.9871 15.9871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1191 ( 5544 PWs) bands (ev): -60.5883 -60.5883 -60.5882 -60.5882 -32.9603 -32.9603 -32.9590 -32.9590 -29.6517 -29.6517 -29.6504 -29.6504 -29.5038 -29.5038 -29.5014 -29.5014 -0.4714 -0.4714 0.8775 0.8775 2.4881 2.4881 2.6944 2.6944 6.0292 6.0292 7.1709 7.1709 7.3734 7.3734 7.8973 7.8973 8.0443 8.0443 9.1546 9.1546 9.3001 9.3001 9.3875 9.3875 9.9621 9.9621 10.0971 10.0971 10.3985 10.3985 10.4789 10.4789 10.9963 10.9963 11.0802 11.0802 12.8499 12.8499 13.5940 13.5940 13.8922 13.8922 14.3183 14.3183 15.5514 15.5514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2383 ( 5528 PWs) bands (ev): -60.5882 -60.5882 -60.5882 -60.5882 -32.9597 -32.9597 -32.9596 -32.9596 -29.6511 -29.6511 -29.6509 -29.6509 -29.5026 -29.5026 -29.5025 -29.5025 0.0946 0.0946 0.0948 0.0948 2.6617 2.6617 2.6636 2.6636 6.3737 6.3737 6.3890 6.3890 7.8997 7.8997 7.9058 7.9058 8.6396 8.6396 8.6744 8.6744 9.4850 9.4850 9.4989 9.4989 9.9141 9.9141 9.9205 9.9205 10.2765 10.2765 10.3353 10.3353 11.1633 11.1633 11.2271 11.2271 13.4013 13.4013 13.5307 13.5307 14.2873 14.2873 14.4059 14.4059 14.5877 14.5877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1336-0.0000 ( 5545 PWs) bands (ev): -60.5883 -60.5883 -60.5882 -60.5882 -32.9604 -32.9604 -32.9590 -32.9590 -29.6517 -29.6517 -29.6504 -29.6504 -29.5038 -29.5038 -29.5014 -29.5014 -0.4168 -0.4168 1.1378 1.1378 2.2954 2.2954 2.3168 2.3168 6.2220 6.2220 6.8436 6.8436 7.1002 7.1002 8.2467 8.2467 8.6927 8.6927 9.0355 9.0355 9.2050 9.2050 9.4294 9.4294 9.8414 9.8414 9.9681 9.9681 10.4586 10.4586 10.6357 10.6357 10.8470 10.8470 11.1710 11.1710 12.9612 12.9612 13.7616 13.7616 14.4337 14.4337 15.0199 15.0199 15.3659 15.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1336 0.1191 ( 5548 PWs) bands (ev): -60.5882 -60.5882 -60.5882 -60.5882 -32.9601 -32.9601 -32.9592 -32.9592 -29.6515 -29.6515 -29.6506 -29.6506 -29.5034 -29.5034 -29.5017 -29.5017 -0.2234 -0.2234 0.9400 0.9400 1.9637 1.9637 2.4371 2.4371 6.4045 6.4045 6.9539 6.9539 7.3274 7.3274 8.2723 8.2723 8.6202 8.6202 9.0150 9.0150 9.2319 9.2319 9.5184 9.5184 9.8090 9.8090 10.1334 10.1334 10.3560 10.3560 10.5934 10.5934 10.7944 10.7944 11.0786 11.0786 13.2549 13.2549 13.8188 13.8188 14.3189 14.3189 14.4738 14.4738 14.9380 14.9380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1336-0.2383 ( 5548 PWs) bands (ev): -60.5882 -60.5882 -60.5882 -60.5882 -32.9597 -32.9597 -32.9596 -32.9596 -29.6511 -29.6511 -29.6510 -29.6510 -29.5026 -29.5026 -29.5025 -29.5025 0.3097 0.3097 0.3100 0.3100 2.1458 2.1458 2.1473 2.1473 6.7017 6.7017 6.7093 6.7093 8.1174 8.1174 8.1294 8.1294 8.6781 8.6781 8.7338 8.7338 9.3177 9.3177 9.3665 9.3665 10.1249 10.1249 10.1483 10.1483 10.3941 10.3941 10.4084 10.4084 10.8605 10.8605 10.9286 10.9286 13.4199 13.4199 13.4460 13.4460 13.9298 13.9298 13.9957 13.9957 15.5537 15.5539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2671 0.0000 ( 5554 PWs) bands (ev): -60.5882 -60.5882 -60.5882 -60.5882 -32.9598 -32.9598 -32.9595 -32.9595 -29.6513 -29.6513 -29.6509 -29.6509 -29.5026 -29.5026 -29.5025 -29.5025 0.2948 0.2948 0.2949 0.2949 2.2603 2.2603 2.2698 2.2698 6.1579 6.1579 6.1600 6.1600 8.4103 8.4103 8.4166 8.4166 8.6145 8.6145 8.6475 8.6475 9.4869 9.4869 9.5830 9.5830 9.8259 9.8259 9.8636 9.8636 10.4919 10.4919 10.5192 10.5192 11.0428 11.0428 11.1104 11.1104 13.9190 13.9190 14.0006 14.0006 14.6772 14.6772 14.8435 14.8435 15.0063 15.0063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2671 0.1191 ( 5544 PWs) bands (ev): -60.5882 -60.5882 -60.5882 -60.5882 -32.9598 -32.9598 -32.9596 -32.9596 -29.6512 -29.6512 -29.6509 -29.6509 -29.5026 -29.5026 -29.5025 -29.5025 0.4468 0.4468 0.4471 0.4471 1.9221 1.9221 1.9284 1.9284 6.5481 6.5481 6.5530 6.5530 8.2953 8.2953 8.2969 8.2969 8.8254 8.8254 8.8391 8.8391 9.3545 9.3545 9.3742 9.3742 9.9577 9.9577 9.9856 9.9856 10.5333 10.5333 10.5539 10.5539 10.9089 10.9089 10.9730 10.9730 13.5986 13.5986 13.6652 13.6652 14.4046 14.4046 14.4882 14.4882 15.2305 15.2305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2671-0.2383 ( 5548 PWs) bands (ev): -60.5882 -60.5882 -60.5882 -60.5882 -32.9597 -32.9597 -32.9597 -32.9597 -29.6511 -29.6511 -29.6511 -29.6511 -29.5026 -29.5026 -29.5026 -29.5026 0.6821 0.6821 0.6821 0.6821 1.5288 1.5288 1.5288 1.5288 6.9340 6.9340 6.9340 6.9340 8.3597 8.3597 8.3597 8.3597 8.8977 8.8977 8.8977 8.8977 9.4119 9.4119 9.4119 9.4119 9.4965 9.4965 9.4965 9.4965 10.7151 10.7151 10.7151 10.7151 11.2222 11.2222 11.2222 11.2222 12.9110 12.9110 12.9110 12.9110 14.6124 14.6124 14.6124 14.6124 14.8854 14.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5554 PWs) bands (ev): -60.5859 -60.5859 -60.5858 -60.5858 -32.9685 -32.9685 -32.9670 -32.9670 -29.6683 -29.6683 -29.6669 -29.6669 -29.5073 -29.5073 -29.5046 -29.5046 0.0172 0.0172 1.9474 1.9474 2.7849 2.7849 3.1024 3.1024 6.7022 6.7022 7.2556 7.2556 7.5568 7.5568 8.0626 8.0626 8.2150 8.2150 8.2552 8.2552 9.1714 9.1714 9.5229 9.5229 9.7613 9.7613 10.0533 10.0533 10.1092 10.1092 10.4583 10.4583 10.5088 10.5088 10.6767 10.6767 11.6192 11.6192 12.5864 12.5864 13.2995 13.2995 13.9371 13.9371 14.2984 14.2984 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 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1191 ( 5556 PWs) bands (ev): -60.5859 -60.5859 -60.5858 -60.5858 -32.9683 -32.9683 -32.9672 -32.9672 -29.6682 -29.6682 -29.6671 -29.6671 -29.5069 -29.5069 -29.5050 -29.5050 0.2130 0.2130 1.5013 1.5013 2.9282 2.9282 3.1096 3.1096 6.6472 6.6472 7.6217 7.6217 7.6602 7.6602 7.9114 7.9114 8.3284 8.3284 8.3808 8.3808 8.6620 8.6620 9.2451 9.2451 9.8211 9.8211 9.9310 9.9310 10.0612 10.0612 10.2920 10.2920 11.0465 11.0465 11.2457 11.2457 11.7900 11.7900 12.5146 12.5146 13.6615 13.6615 14.0934 14.0934 14.2827 14.2827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2383 ( 5526 PWs) bands (ev): -60.5858 -60.5858 -60.5858 -60.5858 -32.9678 -32.9678 -32.9676 -32.9676 -29.6678 -29.6678 -29.6674 -29.6674 -29.5060 -29.5060 -29.5058 -29.5058 0.7615 0.7615 0.7616 0.7616 3.0735 3.0735 3.0780 3.0780 6.8637 6.8637 6.8774 6.8774 8.1461 8.1461 8.1693 8.1693 8.3270 8.3270 8.3770 8.3770 9.0851 9.0851 9.1230 9.1230 9.7522 9.7522 9.7759 9.7759 9.9533 9.9533 10.0206 10.0206 11.2299 11.2299 11.2487 11.2487 12.2852 12.2852 12.3258 12.3258 14.0667 14.0667 14.1159 14.1159 14.7126 14.7128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1336-0.0000 ( 5570 PWs) bands (ev): -60.5859 -60.5859 -60.5858 -60.5858 -32.9683 -32.9683 -32.9672 -32.9672 -29.6682 -29.6682 -29.6671 -29.6671 -29.5069 -29.5069 -29.5050 -29.5050 0.2471 0.2471 1.6357 1.6357 2.8157 2.8157 2.9433 2.9433 6.7095 6.7095 7.1809 7.1809 7.4824 7.4824 8.2311 8.2311 8.2705 8.2705 8.8120 8.8120 9.0268 9.0268 9.2781 9.2781 9.5948 9.5948 9.9590 9.9590 10.1274 10.1274 10.1940 10.1940 10.7390 10.7390 10.7965 10.7965 12.0774 12.0774 13.1202 13.1202 13.8215 13.8215 13.9825 13.9825 14.1150 14.1150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1336 0.1191 ( 5557 PWs) bands (ev): -60.5858 -60.5858 -60.5858 -60.5858 -32.9682 -32.9682 -32.9674 -32.9674 -29.6681 -29.6681 -29.6672 -29.6672 -29.5066 -29.5066 -29.5053 -29.5053 0.4340 0.4340 1.4901 1.4901 2.5436 2.5436 2.9652 2.9652 6.8580 6.8580 7.3485 7.3485 7.5459 7.5459 8.0800 8.0800 8.4672 8.4672 8.6698 8.6698 9.0095 9.0095 9.3725 9.3725 9.6240 9.6240 9.8483 9.8483 9.9363 9.9363 10.6099 10.6099 10.7221 10.7221 11.0480 11.0480 12.1289 12.1289 12.9175 12.9175 13.6355 13.6355 13.9237 13.9237 14.0735 14.0735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1336-0.2383 ( 5570 PWs) bands (ev): -60.5858 -60.5858 -60.5858 -60.5858 -32.9678 -32.9678 -32.9677 -32.9677 -29.6678 -29.6678 -29.6675 -29.6675 -29.5060 -29.5060 -29.5059 -29.5059 0.9397 0.9397 0.9399 0.9399 2.6782 2.6782 2.6811 2.6811 7.1347 7.1347 7.1494 7.1494 7.8491 7.8491 7.8528 7.8528 8.7371 8.7371 8.7802 8.7802 9.0305 9.0305 9.0495 9.0495 9.6981 9.6981 9.7603 9.7603 10.3875 10.3875 10.4270 10.4270 10.9779 10.9779 11.0092 11.0092 12.5141 12.5141 12.5330 12.5330 13.4053 13.4053 13.4908 13.4908 14.2388 14.2390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2671 0.0000 ( 5536 PWs) bands (ev): -60.5858 -60.5858 -60.5858 -60.5858 -32.9680 -32.9680 -32.9675 -32.9675 -29.6680 -29.6680 -29.6672 -29.6672 -29.5060 -29.5060 -29.5058 -29.5058 0.8774 0.8774 0.8780 0.8780 2.8554 2.8554 2.8740 2.8740 6.7425 6.7425 6.7714 6.7714 7.9327 7.9327 7.9330 7.9330 8.6786 8.6786 8.7421 8.7421 9.1754 9.1754 9.3049 9.3049 9.7673 9.7673 9.8209 9.8209 9.9595 9.9595 10.0609 10.0609 10.8457 10.8457 10.9097 10.9097 13.0864 13.0864 13.1981 13.1981 13.6740 13.6740 13.6832 13.6832 14.7110 14.7110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2671 0.1191 ( 5564 PWs) bands (ev): -60.5858 -60.5858 -60.5858 -60.5858 -32.9679 -32.9679 -32.9676 -32.9676 -29.6679 -29.6679 -29.6674 -29.6674 -29.5060 -29.5060 -29.5059 -29.5059 1.0158 1.0158 1.0160 1.0160 2.5557 2.5557 2.5679 2.5679 7.0302 7.0302 7.0630 7.0630 7.8413 7.8413 7.8469 7.8469 8.7401 8.7401 8.7499 8.7499 9.2977 9.2977 9.3522 9.3522 9.7081 9.7081 9.8413 9.8413 10.1877 10.1877 10.2164 10.2164 10.8491 10.8491 10.9129 10.9129 12.6893 12.6893 12.7379 12.7379 13.7510 13.7510 13.7893 13.7893 14.3218 14.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2671-0.2383 ( 5564 PWs) bands (ev): -60.5858 -60.5858 -60.5858 -60.5858 -32.9678 -32.9678 -32.9678 -32.9678 -29.6677 -29.6677 -29.6677 -29.6677 -29.5059 -29.5059 -29.5059 -29.5059 1.2138 1.2138 1.2138 1.2138 2.2191 2.2191 2.2191 2.2191 7.4069 7.4069 7.4069 7.4069 7.6470 7.6470 7.6470 7.6470 8.9460 8.9460 8.9460 8.9460 9.2782 9.2782 9.2782 9.2782 9.5661 9.5661 9.5661 9.5661 10.5896 10.5896 10.5896 10.5896 11.0369 11.0369 11.0369 11.0369 12.3334 12.3334 12.3334 12.3334 13.4407 13.4407 13.4407 13.4407 14.1940 14.1940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 5564 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9764 -32.9764 -32.9756 -32.9756 -29.6863 -29.6863 -29.6855 -29.6855 -29.5080 -29.5080 -29.5065 -29.5065 1.0967 1.0967 2.5959 2.5959 3.4564 3.4564 3.6350 3.6350 6.4169 6.4169 7.2282 7.2282 7.5793 7.5793 7.6520 7.6520 7.9094 7.9094 8.2554 8.2554 8.9174 8.9174 9.0070 9.0070 9.6013 9.6013 9.7027 9.7027 10.2326 10.2326 10.3435 10.3435 10.3916 10.3916 10.8064 10.8064 11.7562 11.7562 12.1453 12.1453 13.2319 13.2319 13.5841 13.5841 13.7040 13.7040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1191 ( 5572 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9763 -32.9763 -32.9757 -32.9757 -29.6863 -29.6863 -29.6856 -29.6856 -29.5078 -29.5078 -29.5067 -29.5067 1.2810 1.2810 2.3665 2.3665 3.4156 3.4156 3.6118 3.6118 6.4004 6.4004 7.1205 7.1205 7.2958 7.2958 7.9097 7.9097 7.9911 7.9911 8.3217 8.3217 8.7043 8.7043 9.5346 9.5346 9.7133 9.7133 9.8101 9.8101 9.9546 9.9546 10.0036 10.0036 10.6839 10.6839 10.8997 10.8997 11.8112 11.8112 12.1050 12.1050 13.1455 13.1455 13.8113 13.8113 14.0445 14.0445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2383 ( 5556 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9762 -32.9762 -32.9758 -32.9758 -29.6862 -29.6862 -29.6856 -29.6856 -29.5074 -29.5074 -29.5071 -29.5071 1.7807 1.7807 1.7816 1.7816 3.5091 3.5091 3.5207 3.5207 6.5283 6.5283 6.6197 6.6197 7.4124 7.4124 7.5344 7.5344 8.6960 8.6960 8.7026 8.7026 8.9760 8.9760 9.0336 9.0336 9.4809 9.4809 9.5210 9.5210 9.9887 9.9887 10.0606 10.0606 11.1523 11.1523 11.1718 11.1718 12.0969 12.0969 12.0974 12.0974 12.8293 12.8293 12.8812 12.8812 14.7572 14.7573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1336-0.0000 ( 5568 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9764 -32.9764 -32.9756 -32.9756 -29.6864 -29.6864 -29.6855 -29.6855 -29.5078 -29.5078 -29.5067 -29.5067 1.2588 1.2588 2.2449 2.2449 3.5276 3.5276 3.7964 3.7964 6.6541 6.6541 7.0468 7.0468 7.1371 7.1371 7.8550 7.8550 7.9440 7.9440 8.5612 8.5612 8.6323 8.6323 9.0538 9.0538 9.4179 9.4179 9.6272 9.6272 9.9445 9.9445 10.0745 10.0745 10.4105 10.4105 10.8386 10.8386 12.1179 12.1179 12.4138 12.4138 13.4362 13.4362 13.8606 13.8606 14.2532 14.2532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1336 0.1191 ( 5566 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9763 -32.9763 -32.9757 -32.9757 -29.6863 -29.6863 -29.6856 -29.6856 -29.5076 -29.5076 -29.5069 -29.5069 1.4293 1.4293 2.2048 2.2048 3.3486 3.3486 3.6740 3.6740 6.5396 6.5396 6.9476 6.9476 7.3120 7.3120 7.7391 7.7391 7.9615 7.9615 8.4201 8.4201 9.0000 9.0000 9.1173 9.1173 9.3054 9.3054 9.8219 9.8219 9.9490 9.9490 10.2233 10.2233 10.6937 10.6937 10.9279 10.9279 11.9960 11.9960 12.4235 12.4235 13.1986 13.1986 13.7039 13.7039 14.0387 14.0387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1336-0.2383 ( 5558 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9761 -32.9761 -32.9759 -32.9759 -29.6861 -29.6861 -29.6857 -29.6857 -29.5073 -29.5073 -29.5072 -29.5072 1.8595 1.8595 1.8603 1.8603 3.3862 3.3862 3.3924 3.3924 6.6760 6.6760 6.6960 6.6960 7.3612 7.3612 7.3626 7.3626 8.4126 8.4126 8.4317 8.4317 8.9855 8.9855 9.0966 9.0966 9.6998 9.6998 9.7248 9.7248 10.0004 10.0004 10.0992 10.0992 11.1333 11.1333 11.1348 11.1348 12.0703 12.0703 12.1145 12.1145 13.2562 13.2562 13.3097 13.3097 14.6025 14.6025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2671-0.0000 ( 5570 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9763 -32.9763 -32.9757 -32.9757 -29.6864 -29.6864 -29.6854 -29.6854 -29.5074 -29.5074 -29.5071 -29.5071 1.6886 1.6886 1.6910 1.6910 3.7100 3.7100 3.7351 3.7351 6.9421 6.9421 7.0895 7.0895 7.5196 7.5196 7.5201 7.5201 7.9087 7.9087 8.1320 8.1320 8.3147 8.3147 8.4359 8.4359 9.8158 9.8158 9.8350 9.8350 9.9129 9.9129 10.1275 10.1275 10.5377 10.5377 10.5921 10.5921 12.5772 12.5772 12.6204 12.6204 13.6567 13.6567 13.7147 13.7147 14.5574 14.5574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2671 0.1191 ( 5558 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9762 -32.9762 -32.9758 -32.9758 -29.6863 -29.6863 -29.6856 -29.6856 -29.5073 -29.5073 -29.5072 -29.5072 1.8036 1.8036 1.8049 1.8049 3.4960 3.4960 3.5124 3.5124 6.7677 6.7677 6.8304 6.8304 7.4791 7.4791 7.4846 7.4846 8.0536 8.0536 8.0704 8.0704 9.0362 9.0362 9.0924 9.0924 9.4194 9.4194 9.5127 9.5127 9.9869 9.9869 10.0130 10.0130 10.9128 10.9128 10.9371 10.9371 12.3514 12.3514 12.3866 12.3866 13.7415 13.7415 13.7849 13.7849 14.6125 14.6147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2671-0.2383 ( 5580 PWs) bands (ev): -60.5834 -60.5834 -60.5834 -60.5834 -32.9760 -32.9760 -32.9760 -32.9760 -29.6859 -29.6859 -29.6859 -29.6859 -29.5073 -29.5073 -29.5073 -29.5073 1.9506 1.9506 1.9506 1.9506 3.2573 3.2573 3.2573 3.2573 6.7121 6.7121 6.7121 6.7121 7.3278 7.3278 7.3278 7.3278 8.5029 8.5029 8.5029 8.5029 8.7640 8.7640 8.7640 8.7640 9.8369 9.8369 9.8369 9.8369 10.0554 10.0554 10.0554 10.0554 11.2125 11.2125 11.2125 11.2125 12.0261 12.0261 12.0261 12.0261 13.5675 13.5675 13.5675 13.5675 15.2212 15.2212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5526 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9794 -32.9794 -32.9794 -32.9794 -29.6938 -29.6938 -29.6938 -29.6938 -29.5073 -29.5073 -29.5073 -29.5073 2.2925 2.2925 2.2925 2.2925 3.8752 3.8752 3.8752 3.8752 6.2605 6.2605 6.2605 6.2605 7.3092 7.3092 7.3092 7.3092 8.5884 8.5884 8.5884 8.5884 9.0332 9.0332 9.0332 9.0332 9.0903 9.0903 9.0903 9.0903 10.1645 10.1645 10.1645 10.1645 10.8345 10.8345 10.8345 10.8345 12.1429 12.1429 12.1429 12.1429 13.5108 13.5108 13.5108 13.5108 14.3333 14.3333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1191 ( 5548 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9796 -32.9796 -32.9793 -32.9793 -29.6941 -29.6941 -29.6936 -29.6936 -29.5074 -29.5074 -29.5072 -29.5072 2.4208 2.4208 2.4217 2.4217 3.7067 3.7067 3.7201 3.7201 5.9521 5.9521 5.9933 5.9933 7.5883 7.5883 7.5927 7.5927 8.3601 8.3601 8.3799 8.3799 8.9951 8.9951 9.0165 9.0165 9.6717 9.6717 9.7151 9.7151 10.1009 10.1009 10.2444 10.2444 10.5825 10.5825 10.6254 10.6254 12.1189 12.1189 12.1366 12.1366 13.0976 13.0976 13.1406 13.1406 14.4047 14.4047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2383 ( 5572 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9796 -32.9796 -32.9793 -32.9793 -29.6942 -29.6942 -29.6935 -29.6935 -29.5075 -29.5075 -29.5072 -29.5072 2.5984 2.5984 2.5989 2.5989 3.4846 3.4846 3.5065 3.5065 5.7470 5.7470 5.8176 5.8176 7.6823 7.6823 7.7514 7.7514 8.3964 8.3964 8.4611 8.4611 9.3271 9.3271 9.3294 9.3294 9.4735 9.4735 9.5031 9.5031 9.7823 9.7823 9.8053 9.8053 11.3430 11.3430 11.4221 11.4221 12.0497 12.0497 12.1012 12.1012 12.4677 12.4677 12.5273 12.5273 14.3930 14.3931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1336 0.0000 ( 5574 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9797 -32.9797 -32.9792 -32.9792 -29.6943 -29.6943 -29.6935 -29.6935 -29.5074 -29.5074 -29.5072 -29.5072 2.2314 2.2314 2.2360 2.2360 4.0384 4.0384 4.0569 4.0569 6.5105 6.5105 6.5464 6.5464 6.9607 6.9607 7.0471 7.0471 8.1266 8.1266 8.1493 8.1493 8.6049 8.6049 8.7658 8.7658 9.6076 9.6076 9.7090 9.7090 9.8781 9.8781 9.9579 9.9579 10.8743 10.8743 10.8798 10.8798 12.2891 12.2891 12.3204 12.3204 13.4286 13.4286 13.4716 13.4716 14.3131 14.3133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1336 0.1191 ( 5554 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9797 -32.9797 -32.9793 -32.9793 -29.6942 -29.6942 -29.6935 -29.6935 -29.5074 -29.5074 -29.5072 -29.5072 2.3178 2.3178 2.3693 2.3693 3.8234 3.8234 4.0241 4.0241 5.9975 5.9975 6.2165 6.2165 7.1969 7.1969 7.3616 7.3616 7.7673 7.7673 8.2313 8.2313 8.9840 8.9840 9.2076 9.2076 9.4882 9.4882 9.7776 9.7776 9.9717 9.9717 10.0204 10.0204 10.7680 10.7680 11.0639 11.0639 12.1608 12.1608 12.3254 12.3254 13.2659 13.2659 13.7986 13.7986 14.2763 14.2763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1336-0.2383 ( 5564 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9796 -32.9796 -32.9793 -32.9793 -29.6941 -29.6941 -29.6936 -29.6936 -29.5074 -29.5074 -29.5072 -29.5072 2.4771 2.4771 2.4788 2.4788 3.7490 3.7490 3.7623 3.7623 5.8795 5.8795 5.9100 5.9100 7.2111 7.2111 7.2524 7.2524 8.1440 8.1440 8.2119 8.2119 9.0053 9.0053 9.1090 9.1090 9.8455 9.8455 9.8531 9.8531 9.9497 9.9497 10.0579 10.0579 11.1188 11.1188 11.1354 11.1354 12.1333 12.1333 12.1780 12.1780 13.4659 13.4659 13.4691 13.4691 14.6638 14.6645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2671 0.0000 ( 5600 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9798 -32.9798 -32.9791 -32.9791 -29.6944 -29.6944 -29.6933 -29.6933 -29.5075 -29.5075 -29.5072 -29.5072 2.1777 2.1777 2.1822 2.1822 4.2427 4.2427 4.2668 4.2668 6.4672 6.4672 6.5331 6.5331 7.0262 7.0262 7.0988 7.0988 7.8786 7.8786 7.9076 7.9076 8.2760 8.2760 8.4369 8.4369 9.8021 9.8021 9.8266 9.8266 9.8474 9.8474 10.0659 10.0659 10.5367 10.5367 10.5749 10.5749 12.5322 12.5322 12.5651 12.5651 13.4393 13.4393 13.4988 13.4988 14.9118 14.9125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2671 0.1191 ( 5588 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9797 -32.9797 -32.9792 -32.9792 -29.6943 -29.6943 -29.6935 -29.6935 -29.5074 -29.5074 -29.5072 -29.5072 2.2736 2.2736 2.2768 2.2768 4.1456 4.1456 4.1612 4.1612 6.3167 6.3167 6.3852 6.3852 6.6292 6.6292 6.6385 6.6385 8.0819 8.0819 8.1296 8.1296 9.0110 9.0110 9.1380 9.1380 9.2703 9.2703 9.3485 9.3485 9.9532 9.9532 9.9782 9.9782 11.1103 11.1103 11.1168 11.1168 12.4139 12.4139 12.4801 12.4801 13.5993 13.5993 13.6076 13.6076 14.8578 14.8583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2671-0.2383 ( 5584 PWs) bands (ev): -60.5824 -60.5824 -60.5824 -60.5824 -32.9795 -32.9795 -32.9795 -32.9795 -29.6939 -29.6939 -29.6939 -29.6939 -29.5073 -29.5073 -29.5073 -29.5073 2.3874 2.3874 2.3874 2.3874 4.0216 4.0216 4.0216 4.0216 6.1586 6.1586 6.1586 6.1586 6.4862 6.4862 6.4862 6.4862 8.4512 8.4512 8.4512 8.4512 8.6877 8.6877 8.6877 8.6877 9.8252 9.8252 9.8252 9.8252 9.9631 9.9631 9.9631 9.9631 11.5227 11.5227 11.5227 11.5227 12.1927 12.1927 12.1927 12.1927 13.8877 13.8877 13.8877 13.8877 14.9203 14.9203 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 0.9719 0.9719 0.9719 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5710 ev ! total energy = -473.98081448 Ry Harris-Foulkes estimate = -473.98081448 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -218.22260989 Ry hartree contribution = 133.19260578 Ry xc contribution = -107.54141007 Ry ewald contribution = -281.40939230 Ry smearing contrib. (-TS) = -0.00000801 Ry convergence has been achieved in 14 iterations Writing output data file Sb2Ru.save init_run : 3.76s CPU 4.10s WALL ( 1 calls) electrons : 142.61s CPU 146.00s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.22s WALL ( 1 calls) potinit : 0.08s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 119.51s CPU 122.61s WALL ( 14 calls) sum_band : 18.95s CPU 19.14s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.15s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.13s WALL ( 15 calls) newd : 4.07s CPU 4.07s WALL ( 15 calls) mix_rho : 0.09s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.37s WALL ( 1305 calls) cegterg : 112.14s CPU 115.25s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.89s CPU 2.12s WALL ( 630 calls) addusdens : 1.59s CPU 1.59s WALL ( 14 calls) Called by *egterg: h_psi : 75.02s CPU 76.78s WALL ( 2470 calls) s_psi : 9.53s CPU 9.54s WALL ( 2470 calls) g_psi : 0.18s CPU 0.15s WALL ( 1795 calls) cdiaghg : 18.45s CPU 17.75s WALL ( 2425 calls) cegterg:over : 4.70s CPU 4.41s WALL ( 1795 calls) cegterg:upda : 1.56s CPU 2.31s WALL ( 1795 calls) cegterg:last : 0.94s CPU 1.19s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 63.47s CPU 64.52s WALL ( 2470 calls) h_psi:vnl : 11.52s CPU 12.14s WALL ( 2470 calls) add_vuspsi : 6.02s CPU 6.77s WALL ( 2470 calls) General routines calbec : 7.53s CPU 7.24s WALL ( 3100 calls) fft : 0.31s CPU 0.36s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 74.24s CPU 73.44s WALL ( 490392 calls) interpolate : 0.11s CPU 0.12s WALL ( 116 calls) Parallel routines fft_scatter : 63.66s CPU 50.42s WALL ( 490957 calls) PWSCF : 2m31.85s CPU 2m37.67s WALL This run was terminated on: 16:48: 4 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=