Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 21 6 2872 1737 254 Max 31 22 7 2887 1764 267 Sum 2209 1573 439 207201 126217 18633 bravais-lattice index = 14 lattice parameter (alat) = 10.9188 a.u. unit-cell volume = 2811.5525 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 10.918837 celldm(2)= 1.000000 celldm(3)= 2.493943 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.493943 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.400972 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Sn 14.00 118.71000 Sn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2469713 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2469713 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2469713 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2469713 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2469713 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2469713 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1336572), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1336572), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1336572), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1336572), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1336572), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1336572), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1336572), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 207201 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 126217 G-vectors FFT dimensions: ( 50, 50, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 460, 214) NL pseudopotentials 2.39 Mb ( 230, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2883) G-vector shells 0.01 Mb ( 1457) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.01 Mb ( 460, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 4.44 Mb ( 680, 2, 214) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 177.98947, renormalised to 178.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 30.8 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 52.8 secs total energy = -1285.20674007 Ry Harris-Foulkes estimate = -1286.89100499 Ry estimated scf accuracy < 2.17486358 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 4.4 total cpu time spent up to now is 82.6 secs total energy = -1283.48630411 Ry Harris-Foulkes estimate = -1288.21235487 Ry estimated scf accuracy < 15.20020189 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 5.9 total cpu time spent up to now is 113.6 secs total energy = -1286.28362239 Ry Harris-Foulkes estimate = -1286.53215835 Ry estimated scf accuracy < 0.90836050 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 3.6 total cpu time spent up to now is 133.2 secs total energy = -1286.34798213 Ry Harris-Foulkes estimate = -1286.37688837 Ry estimated scf accuracy < 0.12372695 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-05, avg # of iterations = 6.7 total cpu time spent up to now is 159.2 secs total energy = -1286.35064355 Ry Harris-Foulkes estimate = -1286.36313124 Ry estimated scf accuracy < 0.04959908 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 5.3 total cpu time spent up to now is 182.5 secs total energy = -1286.35249846 Ry Harris-Foulkes estimate = -1286.35751036 Ry estimated scf accuracy < 0.01751117 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-06, avg # of iterations = 6.0 total cpu time spent up to now is 206.1 secs total energy = -1286.35443969 Ry Harris-Foulkes estimate = -1286.35465401 Ry estimated scf accuracy < 0.00071852 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-07, avg # of iterations = 7.2 total cpu time spent up to now is 236.1 secs total energy = -1286.35460052 Ry Harris-Foulkes estimate = -1286.35461126 Ry estimated scf accuracy < 0.00002907 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.1 total cpu time spent up to now is 258.5 secs total energy = -1286.35460749 Ry Harris-Foulkes estimate = -1286.35460852 Ry estimated scf accuracy < 0.00000267 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.9 total cpu time spent up to now is 279.9 secs total energy = -1286.35460801 Ry Harris-Foulkes estimate = -1286.35460811 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 300.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15733 PWs) bands (ev): -45.1397 -45.1397 -45.1391 -45.1391 -45.0927 -45.0927 -45.0926 -45.0926 -45.0799 -45.0799 -45.0797 -45.0797 -22.9691 -22.9691 -22.9691 -22.9691 -22.8905 -22.8905 -22.8905 -22.8905 -22.7652 -22.7652 -22.7651 -22.7651 -21.0623 -21.0623 -21.0623 -21.0623 -20.9124 -20.9124 -20.9124 -20.9124 -20.8172 -20.8172 -20.8172 -20.8172 -20.7734 -20.7734 -20.7733 -20.7733 -20.7612 -20.7612 -20.7612 -20.7612 -20.6129 -20.6129 -20.6128 -20.6128 -12.8777 -12.8777 -12.8777 -12.8777 -12.8665 -12.8665 -12.8665 -12.8665 -11.8415 -11.8415 -11.8415 -11.8415 -11.8320 -11.8320 -11.8319 -11.8319 -11.8287 -11.8287 -11.8286 -11.8286 -5.6812 -5.6812 -5.6500 -5.6500 -3.9184 -3.9184 -3.9120 -3.9120 -3.7998 -3.7998 -3.7934 -3.7934 -3.3474 -3.3474 -3.2242 -3.2242 -3.0873 -3.0873 -3.0841 -3.0841 -3.0765 -3.0765 -3.0735 -3.0735 1.3933 1.3933 2.5262 2.5262 2.7201 2.7201 3.4414 3.4414 3.4563 3.4563 3.4594 3.4594 3.4756 3.4756 4.1396 4.1396 4.2529 4.2529 4.4601 4.4601 4.5348 4.5348 4.5882 4.5882 4.7212 4.7212 4.7468 4.7468 4.8072 4.8072 4.8715 4.8715 4.8821 4.8821 4.9120 4.9120 4.9624 4.9624 5.0290 5.0290 5.2257 5.2257 5.2266 5.2266 5.2283 5.2283 5.2285 5.2285 6.2257 6.2257 6.4830 6.4830 6.6974 6.6974 6.8236 6.8236 6.8310 6.8310 6.8921 6.8921 6.8990 6.8990 7.0692 7.0692 7.3682 7.3682 7.4273 7.4273 7.6174 7.6174 7.6471 7.6471 7.8860 7.8860 9.2927 9.2927 9.3187 9.3187 9.3947 9.3947 9.4293 9.4293 9.4314 9.4314 10.2999 10.2999 10.3767 10.3767 10.4240 10.4240 10.5203 10.5203 10.8770 10.8770 11.0739 11.0739 11.1146 11.1146 11.2749 11.2749 11.3569 11.3569 11.3993 11.3993 12.1327 12.1327 12.1443 12.1443 12.1956 12.1957 12.2085 12.2085 13.1473 13.1473 13.1488 13.1488 13.1575 13.1575 13.1828 13.1828 13.1831 13.1831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1337 ( 15714 PWs) bands (ev): -45.1394 -45.1394 -45.1393 -45.1393 -45.0927 -45.0927 -45.0926 -45.0926 -45.0798 -45.0798 -45.0797 -45.0797 -22.9691 -22.9691 -22.9691 -22.9691 -22.8905 -22.8905 -22.8905 -22.8905 -22.7652 -22.7652 -22.7651 -22.7651 -21.0623 -21.0623 -21.0623 -21.0623 -20.9124 -20.9124 -20.9124 -20.9124 -20.8172 -20.8172 -20.8172 -20.8172 -20.7733 -20.7733 -20.7733 -20.7733 -20.7612 -20.7612 -20.7612 -20.7611 -20.6129 -20.6129 -20.6128 -20.6128 -12.8777 -12.8777 -12.8777 -12.8777 -12.8665 -12.8665 -12.8665 -12.8665 -11.8415 -11.8415 -11.8415 -11.8415 -11.8320 -11.8320 -11.8319 -11.8319 -11.8287 -11.8287 -11.8286 -11.8286 -5.6736 -5.6736 -5.6580 -5.6580 -3.9215 -3.9184 -3.9120 -3.9088 -3.8030 -3.7998 -3.7934 -3.7901 -3.3172 -3.3172 -3.2557 -3.2557 -3.0927 -3.0894 -3.0873 -3.0840 -3.0765 -3.0736 -3.0712 -3.0684 1.5534 1.5539 1.9920 1.9931 3.2995 3.2997 3.4255 3.4338 3.4386 3.4476 3.4645 3.4741 3.4815 3.4919 3.8450 3.8527 4.3529 4.3808 4.4280 4.4466 4.5518 4.5971 4.6125 4.6334 4.6675 4.6689 4.7283 4.7720 4.8053 4.8324 4.8587 4.8590 4.8880 4.9176 4.9338 4.9340 4.9358 4.9551 4.9969 5.0146 5.2253 5.2260 5.2266 5.2269 5.2280 5.2282 5.2287 5.2287 6.2349 6.2587 6.3540 6.3938 6.7190 6.7453 6.8199 6.8230 6.8285 6.8321 6.8353 6.8810 6.8889 6.8919 6.8967 6.9002 7.2746 7.3418 7.3925 7.4476 7.6059 7.6370 7.7380 7.7524 8.4038 8.4078 9.1274 9.1288 9.2977 9.3089 9.3103 9.3251 9.4025 9.4176 9.4192 9.4409 10.2809 10.2845 10.2930 10.3012 10.4337 10.4357 10.4620 10.4635 10.7354 10.7826 11.0343 11.0707 11.0751 11.0863 11.2314 11.2345 11.4029 11.4140 11.7122 11.7227 12.1352 12.1360 12.1410 12.1417 12.1983 12.1993 12.2049 12.2056 13.1552 13.1559 13.1599 13.1608 13.1718 13.1735 13.1798 13.1811 13.2584 13.2762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 15761 PWs) bands (ev): -45.1361 -45.1361 -45.1358 -45.1358 -45.0944 -45.0944 -45.0942 -45.0942 -45.0819 -45.0819 -45.0817 -45.0817 -22.9608 -22.9608 -22.9579 -22.9579 -22.8922 -22.8922 -22.8881 -22.8881 -22.7775 -22.7775 -22.7764 -22.7764 -21.0490 -21.0490 -21.0424 -21.0424 -20.9309 -20.9309 -20.9191 -20.9191 -20.7970 -20.7970 -20.7912 -20.7912 -20.7709 -20.7709 -20.7704 -20.7704 -20.7626 -20.7626 -20.7600 -20.7600 -20.6435 -20.6435 -20.6409 -20.6409 -12.8777 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8415 -11.8415 -11.8415 -11.8415 -11.8320 -11.8320 -11.8319 -11.8319 -11.8287 -11.8287 -11.8286 -11.8286 -5.5503 -5.5503 -5.5188 -5.5188 -4.0045 -4.0042 -3.9723 -3.9722 -3.9000 -3.8999 -3.8694 -3.8694 -3.3308 -3.3307 -3.2162 -3.2161 -3.1104 -3.1102 -3.1047 -3.1047 -3.0900 -3.0897 -3.0881 -3.0878 1.4684 1.4705 2.4060 2.4123 2.8161 2.8178 3.6101 3.6167 3.6308 3.6391 3.6428 3.6437 3.6840 3.6847 3.7252 3.7313 3.8586 3.8599 3.8770 3.8774 4.1642 4.1703 4.4547 4.4569 4.5535 4.5560 4.7178 4.7203 4.7645 4.7645 4.8953 4.9060 5.0232 5.0244 5.0552 5.0581 5.3572 5.3575 5.3736 5.3749 5.4236 5.4294 5.6460 5.6479 5.6726 5.6801 5.7638 5.7696 6.0508 6.0533 6.2109 6.2191 6.4094 6.4142 6.5376 6.5397 6.6481 6.6484 6.6626 6.6628 6.7758 6.7772 6.9064 6.9092 7.4243 7.4418 7.5485 7.5492 7.8445 7.8543 7.8603 7.8639 8.1317 8.1443 8.8552 8.8627 8.9359 8.9388 8.9670 8.9696 9.0671 9.0704 9.4544 9.4591 10.5286 10.5303 10.6678 10.6813 10.8446 10.8683 10.9170 10.9360 10.9960 11.0042 11.0529 11.0683 11.1052 11.1640 11.3491 11.3757 11.5226 11.5316 11.6285 11.6450 12.0075 12.0106 12.1858 12.1876 12.3010 12.3036 12.4896 12.4898 12.5127 12.5143 12.9735 12.9738 13.0152 13.0156 13.0559 13.0564 13.3161 13.3431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1337 ( 15746 PWs) bands (ev): -45.1360 -45.1360 -45.1359 -45.1359 -45.0943 -45.0943 -45.0943 -45.0943 -45.0818 -45.0818 -45.0817 -45.0817 -22.9608 -22.9608 -22.9579 -22.9579 -22.8922 -22.8922 -22.8881 -22.8881 -22.7775 -22.7775 -22.7764 -22.7764 -21.0490 -21.0490 -21.0424 -21.0424 -20.9309 -20.9309 -20.9191 -20.9191 -20.7969 -20.7969 -20.7912 -20.7912 -20.7709 -20.7709 -20.7704 -20.7704 -20.7626 -20.7626 -20.7600 -20.7600 -20.6434 -20.6434 -20.6409 -20.6409 -12.8777 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8415 -11.8415 -11.8415 -11.8415 -11.8320 -11.8320 -11.8320 -11.8319 -11.8287 -11.8287 -11.8286 -11.8286 -5.5426 -5.5426 -5.5268 -5.5268 -4.0050 -4.0041 -3.9723 -3.9713 -3.9011 -3.9001 -3.8695 -3.8684 -3.3028 -3.3027 -3.2456 -3.2455 -3.1115 -3.1097 -3.1023 -3.1004 -3.0954 -3.0938 -3.0867 -3.0851 1.6167 1.6183 2.0138 2.0142 3.1917 3.1995 3.5135 3.5258 3.6334 3.6391 3.6579 3.6708 3.6753 3.6790 3.6869 3.7018 3.8634 3.8736 3.8803 3.8858 4.2231 4.2331 4.3656 4.3662 4.6135 4.6319 4.7182 4.7226 4.7724 4.7752 4.8409 4.8425 5.0239 5.0255 5.0400 5.0420 5.3559 5.3575 5.3716 5.3740 5.4692 5.4851 5.5918 5.6134 5.6811 5.6864 5.7601 5.7732 6.0521 6.0666 6.1271 6.1519 6.4307 6.4420 6.4900 6.5045 6.6416 6.6428 6.6598 6.6609 6.7839 6.7922 6.8339 6.8472 7.4154 7.4532 7.5925 7.6202 7.7186 7.7384 7.9206 7.9238 8.4890 8.5036 8.8481 8.8907 8.9019 8.9588 8.9763 8.9905 9.0658 9.0746 9.1908 9.2339 10.4805 10.5138 10.5747 10.6135 10.8311 10.8856 10.9151 10.9383 10.9943 11.0024 11.0419 11.0570 11.1989 11.2155 11.3314 11.3504 11.4435 11.5250 11.6829 11.7456 12.0252 12.0267 12.0845 12.0895 12.4872 12.4893 12.4993 12.5027 12.5639 12.5734 12.8878 12.8889 12.9756 12.9837 13.0097 13.0204 13.3863 13.3995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15795 PWs) bands (ev): -45.1277 -45.1277 -45.1277 -45.1277 -45.0984 -45.0984 -45.0983 -45.0983 -45.0864 -45.0864 -45.0863 -45.0863 -22.9424 -22.9424 -22.9237 -22.9237 -22.9006 -22.9006 -22.8735 -22.8735 -22.8137 -22.8137 -22.8055 -22.8055 -21.0242 -21.0242 -20.9808 -20.9808 -20.9645 -20.9645 -20.9055 -20.9055 -20.7998 -20.7998 -20.7983 -20.7983 -20.7634 -20.7634 -20.7552 -20.7552 -20.7430 -20.7430 -20.7388 -20.7388 -20.7078 -20.7078 -20.6950 -20.6950 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8414 -11.8414 -11.8414 -11.8414 -11.8321 -11.8321 -11.8320 -11.8320 -11.8287 -11.8287 -11.8286 -11.8286 -5.1971 -5.1971 -5.1638 -5.1637 -4.2908 -4.2907 -4.2183 -4.2183 -4.0647 -4.0647 -4.0051 -4.0051 -3.2907 -3.2902 -3.1968 -3.1968 -3.1631 -3.1625 -3.1427 -3.1425 -3.1203 -3.1202 -3.1179 -3.1174 1.6469 1.6505 2.1847 2.1921 3.0094 3.0124 3.2312 3.2322 3.3950 3.3989 3.4280 3.4313 3.7442 3.7534 4.0307 4.0340 4.1575 4.1636 4.1868 4.1912 4.3001 4.3064 4.4394 4.4408 4.5460 4.5469 4.6317 4.6359 4.6678 4.6685 4.7573 4.7578 4.7621 4.7658 4.9976 5.0006 5.6204 5.6231 5.7000 5.7057 5.7389 5.7558 5.7810 5.7957 5.8900 5.8971 5.9577 5.9743 6.0211 6.0258 6.0578 6.0857 6.1746 6.1841 6.2194 6.2224 6.5475 6.5614 6.6063 6.6318 6.6856 6.6961 6.7386 6.7396 7.3764 7.3782 7.7917 7.7923 8.0605 8.0621 8.2229 8.2268 8.3414 8.3432 8.6346 8.6392 8.6850 8.6912 8.7732 8.7802 8.8224 8.8268 9.0238 9.0270 9.7645 9.7692 9.9168 9.9190 10.9218 10.9453 11.0740 11.0783 11.3785 11.3867 11.5737 11.6151 11.6490 11.6597 11.7135 11.7148 11.8631 11.8784 11.9524 11.9748 12.0849 12.0868 12.2165 12.2298 12.4010 12.4112 12.5466 12.5701 12.5900 12.6021 12.6550 12.6840 12.8044 12.8121 12.9827 12.9937 13.0187 13.0259 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 0.6420 0.5583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1337 ( 15791 PWs) bands (ev): -45.1277 -45.1277 -45.1276 -45.1276 -45.0984 -45.0984 -45.0983 -45.0983 -45.0864 -45.0864 -45.0864 -45.0864 -22.9424 -22.9424 -22.9237 -22.9237 -22.9006 -22.9006 -22.8735 -22.8735 -22.8137 -22.8137 -22.8055 -22.8055 -21.0242 -21.0242 -20.9808 -20.9808 -20.9645 -20.9645 -20.9055 -20.9055 -20.7998 -20.7998 -20.7983 -20.7983 -20.7634 -20.7634 -20.7552 -20.7552 -20.7431 -20.7431 -20.7388 -20.7388 -20.7078 -20.7078 -20.6950 -20.6950 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8414 -11.8414 -11.8414 -11.8414 -11.8320 -11.8320 -11.8320 -11.8320 -11.8287 -11.8287 -11.8286 -11.8286 -5.1903 -5.1903 -5.1710 -5.1710 -4.2898 -4.2896 -4.2197 -4.2195 -4.0644 -4.0643 -4.0053 -4.0052 -3.2681 -3.2678 -3.2218 -3.2217 -3.1538 -3.1533 -3.1402 -3.1394 -3.1281 -3.1278 -3.1201 -3.1195 1.7551 1.7586 2.0149 2.0188 3.0921 3.0961 3.2038 3.2080 3.3825 3.3874 3.3980 3.4027 3.8534 3.8609 3.9864 3.9874 4.1771 4.1848 4.1951 4.2041 4.3122 4.3173 4.3814 4.3840 4.5875 4.5910 4.6272 4.6350 4.6659 4.6663 4.7259 4.7293 4.8344 4.8425 4.9615 4.9654 5.6083 5.6154 5.6576 5.6648 5.7313 5.7345 5.7651 5.7709 5.9145 5.9229 5.9501 5.9653 6.0230 6.0272 6.0556 6.0713 6.1691 6.1786 6.2066 6.2073 6.5680 6.5774 6.6257 6.6413 6.6702 6.7004 6.7067 6.7307 7.4868 7.5057 7.7695 7.7953 7.8752 7.8810 8.1351 8.1376 8.5134 8.5547 8.6322 8.6772 8.7126 8.7394 8.7930 8.8157 8.8456 8.8538 8.9594 8.9792 9.7869 9.7968 9.8769 9.8836 10.9095 10.9603 11.0769 11.1551 11.3114 11.3501 11.5358 11.5440 11.6486 11.6613 11.6994 11.7090 11.8925 11.9096 11.9375 11.9529 12.1042 12.1113 12.1702 12.1741 12.4789 12.4992 12.5237 12.5550 12.5816 12.6084 12.6965 12.7423 12.7968 12.8147 12.8880 12.9359 12.9858 13.0004 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 0.2563 0.1427 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 15816 PWs) bands (ev): -45.1219 -45.1219 -45.1218 -45.1218 -45.1019 -45.1019 -45.1018 -45.1018 -45.0889 -45.0889 -45.0888 -45.0888 -22.9218 -22.9218 -22.9218 -22.9218 -22.8683 -22.8683 -22.8683 -22.8683 -22.8412 -22.8412 -22.8412 -22.8412 -20.9977 -20.9977 -20.9977 -20.9977 -20.8854 -20.8854 -20.8854 -20.8854 -20.8562 -20.8562 -20.8562 -20.8562 -20.7439 -20.7439 -20.7439 -20.7439 -20.7300 -20.7300 -20.7299 -20.7299 -20.7247 -20.7247 -20.7246 -20.7246 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8413 -11.8413 -11.8413 -11.8413 -11.8321 -11.8321 -11.8320 -11.8320 -11.8287 -11.8287 -11.8286 -11.8286 -4.7445 -4.7445 -4.7227 -4.7227 -4.6878 -4.6878 -4.6733 -4.6733 -4.0928 -4.0928 -4.0833 -4.0833 -3.2553 -3.2553 -3.2033 -3.2033 -3.1798 -3.1798 -3.1644 -3.1644 -3.1392 -3.1392 -3.1326 -3.1326 1.7770 1.7770 2.0566 2.0566 3.0447 3.0447 3.0994 3.0994 3.2335 3.2335 3.3534 3.3534 3.6949 3.6949 4.0640 4.0640 4.2809 4.2809 4.4746 4.4746 4.5026 4.5026 4.5842 4.5842 4.6333 4.6333 4.7092 4.7092 4.8418 4.8418 5.0269 5.0269 5.0797 5.0797 5.0932 5.0932 5.1834 5.1834 5.3400 5.3400 5.3515 5.3515 5.4000 5.4000 5.6964 5.6964 5.9317 5.9317 6.1093 6.1093 6.1151 6.1151 6.1781 6.1781 6.1795 6.1795 6.4741 6.4741 6.6841 6.6841 6.9731 6.9731 7.0488 7.0488 7.3064 7.3064 7.9095 7.9095 8.1812 8.1812 8.3458 8.3458 8.4738 8.4738 8.5533 8.5533 8.7555 8.7555 8.9523 8.9523 8.9871 8.9871 9.0264 9.0264 9.0682 9.0682 9.0863 9.0863 10.8223 10.8223 11.1346 11.1346 11.3589 11.3589 11.5481 11.5481 11.8486 11.8486 11.9391 11.9391 12.0793 12.0793 12.0915 12.0915 12.2132 12.2132 12.2761 12.2761 12.3117 12.3117 12.3683 12.3683 12.3849 12.3849 12.5514 12.5514 12.7422 12.7422 12.8012 12.8012 12.8062 12.8062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1337 ( 15790 PWs) bands (ev): -45.1218 -45.1218 -45.1218 -45.1218 -45.1018 -45.1018 -45.1018 -45.1018 -45.0889 -45.0889 -45.0886 -45.0886 -22.9218 -22.9218 -22.9217 -22.9217 -22.8683 -22.8683 -22.8683 -22.8683 -22.8412 -22.8412 -22.8412 -22.8412 -20.9977 -20.9977 -20.9977 -20.9977 -20.8854 -20.8854 -20.8854 -20.8854 -20.8562 -20.8562 -20.8562 -20.8562 -20.7439 -20.7439 -20.7439 -20.7439 -20.7300 -20.7299 -20.7299 -20.7299 -20.7247 -20.7247 -20.7247 -20.7247 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8413 -11.8413 -11.8413 -11.8413 -11.8321 -11.8321 -11.8320 -11.8320 -11.8287 -11.8286 -11.8286 -11.8286 -4.7399 -4.7359 -4.7293 -4.7231 -4.6896 -4.6832 -4.6806 -4.6762 -4.0904 -4.0904 -4.0856 -4.0856 -3.2385 -3.2385 -3.2065 -3.2056 -3.1835 -3.1824 -3.1646 -3.1646 -3.1450 -3.1448 -3.1375 -3.1374 1.8414 1.8477 1.9811 1.9897 3.0511 3.0581 3.0636 3.0786 3.2371 3.2430 3.2917 3.3011 3.8057 3.8156 3.9699 3.9791 4.3796 4.3822 4.4769 4.4843 4.4909 4.4983 4.5343 4.5394 4.6580 4.6626 4.6914 4.6939 4.9065 4.9090 5.0184 5.0412 5.0608 5.0812 5.0895 5.0987 5.1880 5.2003 5.2934 5.2998 5.3428 5.3444 5.3489 5.3543 5.7300 5.7514 5.8641 5.8779 6.1080 6.1111 6.1165 6.1208 6.1748 6.1773 6.1838 6.1856 6.5145 6.5397 6.6155 6.6385 6.9919 6.9932 7.0304 7.0311 7.4816 7.4878 7.7819 7.8300 7.9694 8.0124 8.0928 8.1042 8.6188 8.6281 8.8028 8.8089 8.8195 8.8196 8.9294 8.9362 9.0085 9.0106 9.0230 9.0383 9.0514 9.0547 9.0657 9.0860 10.8122 10.8202 10.9967 11.0540 11.4094 11.4877 11.5624 11.5911 11.8550 11.8764 11.9061 11.9308 12.0758 12.0784 12.0847 12.0855 12.1411 12.2040 12.2067 12.2524 12.3343 12.3543 12.3665 12.3668 12.4027 12.4321 12.5451 12.5833 12.6148 12.6538 12.7062 12.7440 12.8906 12.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 15804 PWs) bands (ev): -45.1301 -45.1301 -45.1301 -45.1301 -45.0969 -45.0969 -45.0968 -45.0968 -45.0855 -45.0855 -45.0853 -45.0853 -22.9412 -22.9412 -22.9412 -22.9412 -22.8886 -22.8886 -22.8885 -22.8885 -22.7993 -22.7993 -22.7992 -22.7992 -21.0163 -21.0163 -21.0163 -21.0163 -20.9356 -20.9356 -20.9356 -20.9356 -20.7891 -20.7891 -20.7891 -20.7891 -20.7619 -20.7619 -20.7618 -20.7618 -20.7505 -20.7505 -20.7504 -20.7504 -20.6850 -20.6850 -20.6850 -20.6850 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8414 -11.8414 -11.8414 -11.8414 -11.8320 -11.8320 -11.8320 -11.8320 -11.8287 -11.8287 -11.8286 -11.8286 -5.3084 -5.3084 -5.2769 -5.2768 -4.1248 -4.1233 -4.1169 -4.1156 -4.0446 -4.0445 -4.0386 -4.0386 -3.3028 -3.3024 -3.2027 -3.2027 -3.1487 -3.1479 -3.1309 -3.1306 -3.1171 -3.1170 -3.1063 -3.1062 1.5949 1.5982 2.2361 2.2435 2.9577 2.9606 3.3417 3.3472 3.4206 3.4252 3.5344 3.5373 3.8248 3.8420 3.9247 3.9383 4.0268 4.0290 4.0348 4.0364 4.1172 4.1264 4.4728 4.4809 4.5069 4.5203 4.5765 4.5853 4.7019 4.7022 4.7480 4.7483 4.8688 4.8732 5.0390 5.0495 5.6243 5.6249 5.6338 5.6351 5.7685 5.7716 5.7983 5.8000 6.0379 6.0457 6.1236 6.1279 6.1349 6.1523 6.1794 6.2099 6.2606 6.2711 6.2971 6.3017 6.3685 6.3689 6.3791 6.3795 6.5851 6.5903 6.7094 6.7121 7.4831 7.5006 7.6071 7.6237 8.0587 8.0626 8.0748 8.0780 8.2449 8.2498 8.6449 8.6522 8.6836 8.6849 8.7555 8.7575 8.8318 8.8330 9.1260 9.1376 9.9424 9.9431 10.1801 10.1802 10.9193 10.9487 11.0683 11.0823 11.4543 11.4662 11.5720 11.6093 11.7020 11.7131 11.7160 11.7219 11.7951 11.8057 11.8416 11.8443 11.9229 11.9450 11.9670 11.9775 12.4536 12.4614 12.7185 12.7220 12.7787 12.7864 12.8242 12.8479 12.8916 12.9043 13.0038 13.0225 13.0253 13.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1337 ( 15800 PWs) bands (ev): -45.1301 -45.1301 -45.1301 -45.1301 -45.0969 -45.0969 -45.0968 -45.0968 -45.0855 -45.0855 -45.0854 -45.0854 -22.9412 -22.9412 -22.9412 -22.9412 -22.8886 -22.8886 -22.8885 -22.8885 -22.7992 -22.7992 -22.7992 -22.7992 -21.0163 -21.0163 -21.0163 -21.0163 -20.9356 -20.9356 -20.9356 -20.9356 -20.7891 -20.7891 -20.7891 -20.7891 -20.7619 -20.7619 -20.7619 -20.7618 -20.7505 -20.7505 -20.7505 -20.7504 -20.6850 -20.6850 -20.6850 -20.6850 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8414 -11.8414 -11.8414 -11.8414 -11.8320 -11.8320 -11.8320 -11.8320 -11.8287 -11.8287 -11.8286 -11.8286 -5.3007 -5.3007 -5.2849 -5.2849 -4.1261 -4.1224 -4.1170 -4.1132 -4.0480 -4.0453 -4.0389 -4.0360 -3.2786 -3.2783 -3.2289 -3.2288 -3.1422 -3.1414 -3.1281 -3.1265 -3.1221 -3.1219 -3.1100 -3.1094 1.7162 1.7189 2.0183 2.0204 3.0976 3.1028 3.2693 3.2767 3.4516 3.4565 3.5079 3.5112 3.8776 3.8909 3.9275 3.9350 4.0363 4.0369 4.0537 4.0552 4.1630 4.1753 4.3400 4.3492 4.5749 4.5869 4.6120 4.6190 4.7024 4.7057 4.7357 4.7367 4.8922 4.8984 4.9866 4.9909 5.6279 5.6286 5.6326 5.6333 5.7345 5.7373 5.7589 5.7679 6.0646 6.0695 6.1089 6.1114 6.1492 6.1606 6.1693 6.2016 6.2557 6.2819 6.2847 6.2974 6.3708 6.3714 6.3759 6.3766 6.6041 6.6134 6.6588 6.6723 7.5111 7.5448 7.7282 7.7563 7.7823 7.7976 8.0606 8.0650 8.4800 8.5132 8.6775 8.6855 8.7111 8.7411 8.7465 8.7592 8.8430 8.8518 8.9818 9.0126 9.9850 9.9957 10.1048 10.1103 10.9421 11.0350 11.1312 11.2149 11.2679 11.3531 11.4822 11.5427 11.6785 11.6825 11.7120 11.7302 11.7858 11.8091 11.8293 11.8358 11.9558 11.9607 11.9758 11.9787 12.5961 12.6042 12.7205 12.7274 12.7412 12.7556 12.8160 12.8548 12.9301 12.9538 13.0149 13.0198 13.0251 13.0280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 15782 PWs) bands (ev): -45.1224 -45.1224 -45.1224 -45.1224 -45.0997 -45.0997 -45.0996 -45.0996 -45.0903 -45.0903 -45.0902 -45.0902 -22.9201 -22.9201 -22.9062 -22.9062 -22.8918 -22.8918 -22.8688 -22.8688 -22.8423 -22.8423 -22.8333 -22.8333 -20.9901 -20.9901 -20.9649 -20.9649 -20.9426 -20.9426 -20.9057 -20.9057 -20.8509 -20.8509 -20.8440 -20.8440 -20.7406 -20.7406 -20.7393 -20.7393 -20.7299 -20.7299 -20.7295 -20.7295 -20.7218 -20.7218 -20.7162 -20.7162 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8413 -11.8413 -11.8413 -11.8413 -11.8321 -11.8321 -11.8320 -11.8320 -11.8287 -11.8286 -11.8286 -11.8286 -4.9005 -4.9004 -4.8675 -4.8675 -4.4568 -4.4567 -4.4094 -4.4093 -4.2025 -4.2025 -4.1705 -4.1704 -3.2618 -3.2609 -3.1971 -3.1960 -3.1838 -3.1837 -3.1599 -3.1590 -3.1467 -3.1456 -3.1257 -3.1254 1.7629 1.7660 2.0445 2.0489 3.0525 3.0541 3.1013 3.1037 3.2181 3.2207 3.3420 3.3431 3.6817 3.6893 3.9644 3.9711 4.3382 4.3433 4.4287 4.4344 4.5033 4.5062 4.5971 4.5984 4.6725 4.6757 4.7131 4.7158 4.7428 4.7472 4.7651 4.7685 4.9121 4.9196 5.2148 5.2158 5.3815 5.3881 5.5283 5.5343 5.5766 5.5826 5.7517 5.7569 5.7952 5.8007 5.9558 5.9582 6.0583 6.0598 6.0876 6.0899 6.2341 6.2534 6.3409 6.3596 6.4218 6.4628 6.4929 6.5084 6.7613 6.7673 6.8411 6.8438 7.3734 7.3909 7.7898 7.7964 8.0934 8.1223 8.1984 8.2053 8.3106 8.3230 8.5125 8.5303 8.6237 8.6271 8.7385 8.7416 8.8315 8.8345 8.9159 8.9174 9.2003 9.2085 9.3471 9.3490 10.8801 10.9258 11.1758 11.1947 11.4297 11.4561 11.6195 11.7009 11.8060 11.8419 11.9564 11.9683 12.0727 12.0759 12.1192 12.1254 12.2230 12.2256 12.2844 12.2864 12.3830 12.3883 12.5303 12.5354 12.5902 12.5952 12.7105 12.7240 12.7637 12.7682 12.8906 12.9002 12.9946 13.0188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1337 ( 15809 PWs) bands (ev): -45.1225 -45.1225 -45.1224 -45.1224 -45.0997 -45.0997 -45.0997 -45.0997 -45.0903 -45.0903 -45.0902 -45.0902 -22.9201 -22.9201 -22.9062 -22.9062 -22.8919 -22.8919 -22.8689 -22.8689 -22.8423 -22.8423 -22.8333 -22.8333 -20.9901 -20.9901 -20.9649 -20.9649 -20.9426 -20.9426 -20.9058 -20.9058 -20.8509 -20.8509 -20.8440 -20.8440 -20.7407 -20.7407 -20.7393 -20.7393 -20.7299 -20.7299 -20.7295 -20.7295 -20.7218 -20.7218 -20.7162 -20.7162 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8413 -11.8413 -11.8413 -11.8413 -11.8321 -11.8321 -11.8320 -11.8320 -11.8287 -11.8286 -11.8286 -11.8286 -4.8942 -4.8942 -4.8742 -4.8741 -4.4545 -4.4543 -4.4120 -4.4119 -4.2009 -4.2009 -4.1721 -4.1720 -3.2440 -3.2433 -3.2082 -3.2079 -3.1803 -3.1797 -3.1607 -3.1600 -3.1479 -3.1473 -3.1332 -3.1330 1.8313 1.8350 1.9732 1.9777 3.0370 3.0384 3.0733 3.0759 3.2377 3.2394 3.3016 3.3031 3.7811 3.7858 3.9141 3.9165 4.4067 4.4102 4.4517 4.4569 4.5147 4.5190 4.5586 4.5603 4.6758 4.6792 4.6977 4.7027 4.7512 4.7540 4.7698 4.7726 4.9614 4.9652 5.1201 5.1247 5.4227 5.4268 5.4949 5.5033 5.5967 5.6093 5.6641 5.6797 5.8581 5.8661 5.9244 5.9310 6.0599 6.0606 6.0893 6.0903 6.2720 6.2813 6.3256 6.3446 6.4335 6.4579 6.4791 6.4887 6.7752 6.7790 6.8289 6.8311 7.5177 7.5336 7.7046 7.7513 7.8574 7.8777 8.0262 8.0388 8.4871 8.5119 8.6655 8.6702 8.7029 8.7134 8.7399 8.7458 8.8218 8.8280 8.8818 8.8870 9.2471 9.2508 9.3280 9.3295 10.9527 10.9681 11.0859 11.1460 11.3444 11.4097 11.5849 11.6270 11.8728 11.8940 11.9590 11.9820 12.0700 12.0833 12.0991 12.1180 12.2144 12.2250 12.2601 12.2660 12.3875 12.4032 12.4397 12.4620 12.6678 12.6719 12.7172 12.7286 12.7966 12.8114 12.8992 12.9203 12.9644 12.9860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15810 PWs) bands (ev): -45.1199 -45.1199 -45.1199 -45.1199 -45.0963 -45.0963 -45.0963 -45.0963 -45.0963 -45.0963 -45.0963 -45.0963 -22.8902 -22.8902 -22.8902 -22.8902 -22.8710 -22.8709 -22.8709 -22.8709 -22.8709 -22.8709 -22.8709 -22.8709 -20.9286 -20.9286 -20.9285 -20.9285 -20.9198 -20.9198 -20.9198 -20.9198 -20.9145 -20.9145 -20.9145 -20.9145 -20.7296 -20.7296 -20.7296 -20.7296 -20.7257 -20.7257 -20.7256 -20.7256 -20.7194 -20.7194 -20.7193 -20.7193 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8413 -11.8413 -11.8413 -11.8413 -11.8321 -11.8321 -11.8321 -11.8321 -11.8287 -11.8286 -11.8286 -11.8286 -4.5370 -4.5357 -4.5357 -4.5353 -4.5079 -4.5066 -4.5066 -4.5061 -4.4881 -4.4881 -4.4696 -4.4696 -3.2311 -3.2291 -3.2291 -3.2282 -3.1694 -3.1694 -3.1694 -3.1686 -3.1667 -3.1667 -3.1287 -3.1287 1.8928 1.8944 1.8944 1.8954 3.0503 3.0519 3.0519 3.0534 3.1575 3.1575 3.2960 3.2960 3.7286 3.7366 3.7366 3.7402 4.3865 4.3999 4.3999 4.4069 4.5321 4.5321 4.6410 4.6410 4.8246 4.8267 4.8267 4.8270 4.9957 4.9975 4.9975 4.9978 5.1205 5.1205 5.1941 5.1941 5.6084 5.6084 5.6271 5.6271 5.6303 5.6318 5.6343 5.6343 5.6508 5.6508 5.6525 5.6543 6.0099 6.0118 6.0118 6.0118 6.4451 6.4451 6.5245 6.5245 6.5345 6.5398 6.5398 6.5413 6.5573 6.5575 6.5575 6.5580 7.3328 7.3328 7.8420 7.8905 7.9215 7.9215 8.2405 8.2405 8.2722 8.2994 8.2994 8.3030 8.6261 8.6261 8.7585 8.7588 8.7618 8.7618 8.9193 8.9193 8.9313 8.9345 8.9345 8.9348 10.9818 10.9818 11.3265 11.3406 11.5581 11.5581 11.6826 11.6826 11.8729 11.9011 11.9011 11.9161 12.1757 12.1757 12.2046 12.2095 12.2095 12.2095 12.2511 12.2581 12.2657 12.2657 12.4442 12.4442 12.8491 12.8491 12.9666 12.9703 12.9733 12.9734 13.0280 13.0491 13.0491 13.0691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1337 ( 15828 PWs) bands (ev): -45.1200 -45.1200 -45.1199 -45.1199 -45.0964 -45.0964 -45.0964 -45.0964 -45.0963 -45.0963 -45.0963 -45.0963 -22.8902 -22.8902 -22.8902 -22.8902 -22.8710 -22.8709 -22.8709 -22.8709 -22.8709 -22.8709 -22.8709 -22.8709 -20.9286 -20.9286 -20.9285 -20.9285 -20.9198 -20.9198 -20.9198 -20.9198 -20.9145 -20.9145 -20.9145 -20.9145 -20.7296 -20.7296 -20.7296 -20.7296 -20.7257 -20.7257 -20.7256 -20.7256 -20.7194 -20.7194 -20.7193 -20.7193 -12.8776 -12.8776 -12.8776 -12.8776 -12.8665 -12.8665 -12.8665 -12.8665 -11.8413 -11.8413 -11.8413 -11.8413 -11.8321 -11.8321 -11.8321 -11.8321 -11.8287 -11.8286 -11.8286 -11.8286 -4.5338 -4.5333 -4.5290 -4.5287 -4.5146 -4.5140 -4.5095 -4.5092 -4.4835 -4.4835 -4.4743 -4.4743 -3.2238 -3.2231 -3.2123 -3.2121 -3.1861 -3.1856 -3.1749 -3.1747 -3.1576 -3.1575 -3.1383 -3.1383 1.9025 1.9028 1.9043 1.9045 3.0061 3.0081 3.0209 3.0219 3.1917 3.1922 3.2611 3.2616 3.7272 3.7304 3.7748 3.7751 4.4382 4.4428 4.4484 4.4529 4.5501 4.5531 4.6031 4.6053 4.7984 4.8027 4.8919 4.8926 4.9269 4.9282 4.9772 4.9776 5.1440 5.1444 5.1799 5.1804 5.6123 5.6125 5.6213 5.6220 5.6298 5.6317 5.6354 5.6368 5.6495 5.6495 5.6516 5.6518 5.9825 5.9881 6.0301 6.0314 6.4711 6.4735 6.5099 6.5113 6.5329 6.5359 6.5403 6.5441 6.5549 6.5562 6.5568 6.5569 7.4942 7.4960 7.5898 7.6477 7.8183 7.8604 7.9126 7.9133 8.4507 8.4685 8.5894 8.5919 8.7315 8.7355 8.7778 8.7789 8.7835 8.7879 8.8896 8.8916 8.8919 8.8980 8.9408 8.9424 11.1289 11.1527 11.1536 11.1620 11.3560 11.3676 11.5946 11.6106 11.9800 12.0006 12.0377 12.0430 12.1764 12.1991 12.1993 12.2000 12.2017 12.2036 12.2669 12.2758 12.2804 12.2812 12.3150 12.3164 12.9267 12.9275 12.9280 12.9316 12.9540 12.9737 13.0399 13.0419 13.0608 13.0688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7724 ev ! total energy = -1286.35460805 Ry Harris-Foulkes estimate = -1286.35460806 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -731.35528616 Ry hartree contribution = 443.81269587 Ry xc contribution = -271.43791798 Ry ewald contribution = -727.37391585 Ry smearing contrib. (-TS) = -0.00018393 Ry convergence has been achieved in 11 iterations Writing output data file Nb3SnS6.save init_run : 14.36s CPU 9.43s WALL ( 1 calls) electrons : 362.86s CPU 269.95s WALL ( 1 calls) Called by init_run: wfcinit : 12.32s CPU 8.23s WALL ( 1 calls) potinit : 0.20s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 283.45s CPU 228.11s WALL ( 11 calls) sum_band : 69.08s CPU 35.90s WALL ( 11 calls) v_of_rho : 0.34s CPU 0.18s WALL ( 12 calls) v_h : 0.04s CPU 0.02s WALL ( 12 calls) v_xc : 0.30s CPU 0.16s WALL ( 12 calls) newd : 10.18s CPU 5.73s WALL ( 12 calls) mix_rho : 0.32s CPU 0.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.93s CPU 0.49s WALL ( 322 calls) cegterg : 269.05s CPU 220.67s WALL ( 154 calls) Called by sum_band: sum_band:bec : 13.20s CPU 6.69s WALL ( 154 calls) addusdens : 2.68s CPU 1.62s WALL ( 11 calls) Called by *egterg: h_psi : 167.36s CPU 116.38s WALL ( 883 calls) s_psi : 22.32s CPU 22.18s WALL ( 883 calls) g_psi : 0.12s CPU 0.15s WALL ( 715 calls) cdiaghg : 62.91s CPU 63.12s WALL ( 869 calls) cegterg:over : 9.80s CPU 9.84s WALL ( 715 calls) cegterg:upda : 7.41s CPU 7.40s WALL ( 715 calls) cegterg:last : 2.84s CPU 2.84s WALL ( 154 calls) cdiaghg:chol : 3.24s CPU 3.30s WALL ( 869 calls) cdiaghg:inve : 2.58s CPU 2.59s WALL ( 869 calls) cdiaghg:para : 5.32s CPU 5.36s WALL ( 1738 calls) Called by h_psi: h_psi:vloc : 123.36s CPU 80.34s WALL ( 883 calls) h_psi:vnl : 43.48s CPU 35.69s WALL ( 883 calls) add_vuspsi : 21.02s CPU 18.58s WALL ( 883 calls) General routines calbec : 37.85s CPU 24.94s WALL ( 1037 calls) fft : 1.12s CPU 0.60s WALL ( 356 calls) ffts : 0.18s CPU 0.09s WALL ( 92 calls) fftw : 153.32s CPU 94.91s WALL ( 420604 calls) interpolate : 0.37s CPU 0.19s WALL ( 92 calls) Parallel routines fft_scatter : 90.94s CPU 61.54s WALL ( 421052 calls) PWSCF : 6m28.15s CPU 5m21.62s WALL This run was terminated on: 17:18:32 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=