Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55: 8 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 51 14 2533 1359 208 Max 78 52 15 2536 1376 211 Sum 2785 1861 529 91241 49323 7533 bravais-lattice index = 14 lattice parameter (alat) = 11.5028 a.u. unit-cell volume = 1250.9317 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.502762 celldm(2)= 1.000000 celldm(3)= 0.821916 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.821916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.216670 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4109578 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4109578 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4109578 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4109578 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4109578 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4109578 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4109578 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4109578 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2433340), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4866680), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2433340), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4866680), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2433340), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4866680), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2433340), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4866680), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2433340), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4866680), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2433340), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4866680), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 91241 G-vectors FFT dimensions: ( 60, 60, 50) Smooth grid: 49323 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 350, 160) NL pseudopotentials 1.09 Mb ( 175, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2535) G-vector shells 0.01 Mb ( 1218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.42 Mb ( 350, 640) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 1.99 Mb ( 408, 2, 160) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 133.99256, renormalised to 134.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 61.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 19.0 secs total energy = -1352.47542139 Ry Harris-Foulkes estimate = -1354.82305465 Ry estimated scf accuracy < 2.75883193 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 6.9 total cpu time spent up to now is 43.8 secs total energy = -1347.22022989 Ry Harris-Foulkes estimate = -1370.74117274 Ry estimated scf accuracy < 161.82044522 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 5.2 total cpu time spent up to now is 65.2 secs total energy = -1354.44378789 Ry Harris-Foulkes estimate = -1354.49785220 Ry estimated scf accuracy < 0.29677157 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 2.6 total cpu time spent up to now is 75.9 secs total energy = -1354.46110008 Ry Harris-Foulkes estimate = -1354.48537827 Ry estimated scf accuracy < 0.06197266 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 2.9 total cpu time spent up to now is 87.7 secs total energy = -1354.47127655 Ry Harris-Foulkes estimate = -1354.47502756 Ry estimated scf accuracy < 0.01294779 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-06, avg # of iterations = 2.5 total cpu time spent up to now is 98.7 secs total energy = -1354.47322992 Ry Harris-Foulkes estimate = -1354.47405240 Ry estimated scf accuracy < 0.00324580 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 3.4 total cpu time spent up to now is 110.2 secs total energy = -1354.47352529 Ry Harris-Foulkes estimate = -1354.47358004 Ry estimated scf accuracy < 0.00015294 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 3.2 total cpu time spent up to now is 122.2 secs total energy = -1354.47354788 Ry Harris-Foulkes estimate = -1354.47355214 Ry estimated scf accuracy < 0.00001547 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.6 total cpu time spent up to now is 134.5 secs total energy = -1354.47355092 Ry Harris-Foulkes estimate = -1354.47355129 Ry estimated scf accuracy < 0.00000183 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.2 total cpu time spent up to now is 146.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6147 PWs) bands (ev): -49.2419 -49.2419 -49.1957 -49.1957 -49.1847 -49.1847 -49.1847 -49.1847 -49.1821 -49.1821 -49.1783 -49.1783 -49.1461 -49.1461 -49.1461 -49.1461 -22.1848 -22.1848 -22.1830 -22.1830 -22.1126 -22.1126 -22.0992 -22.0992 -22.0866 -22.0866 -22.0839 -22.0839 -22.0783 -22.0783 -21.9143 -21.9143 -13.7392 -13.7392 -13.7208 -13.7208 -13.6766 -13.6766 -13.5967 -13.5967 -13.5923 -13.5923 -13.5518 -13.5518 -13.5354 -13.5354 -13.4961 -13.4961 -13.4627 -13.4627 -13.4623 -13.4623 -13.3901 -13.3901 -13.1980 -13.1980 -13.1706 -13.1706 -13.1600 -13.1600 -13.0069 -13.0069 -12.9482 -12.9482 4.2334 4.2334 8.3142 8.3142 10.1398 10.1398 11.1626 11.1626 11.4017 11.4017 11.5782 11.5782 13.7581 13.7581 13.8315 13.8315 13.8859 13.8859 14.2634 14.2634 14.3582 14.3582 14.4491 14.4491 14.6321 14.6321 14.9646 14.9646 14.9915 14.9915 15.1516 15.1516 15.2839 15.2839 15.3682 15.3682 15.3741 15.3741 15.9356 15.9356 15.9540 15.9540 16.1671 16.1671 16.1947 16.1947 16.4033 16.4033 16.4470 16.4470 16.5581 16.5581 16.7122 16.7122 16.7305 16.7305 17.1294 17.1294 17.1729 17.1729 17.5236 17.5236 17.8155 17.8155 17.8172 17.8172 17.8537 17.8537 17.8875 17.8875 18.5085 18.5085 18.8023 18.8023 19.0711 19.0711 19.3045 19.3045 19.5776 19.5776 19.6667 19.6667 19.8659 19.8659 19.9347 19.9347 20.0653 20.0653 20.0935 20.0935 20.7902 20.7903 21.2467 21.2467 21.3572 21.3572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2433 ( 6148 PWs) bands (ev): -49.2360 -49.2360 -49.1942 -49.1942 -49.1845 -49.1845 -49.1834 -49.1834 -49.1811 -49.1811 -49.1811 -49.1811 -49.1497 -49.1497 -49.1497 -49.1497 -22.1752 -22.1752 -22.1732 -22.1732 -22.0987 -22.0987 -22.0968 -22.0968 -22.0929 -22.0929 -22.0890 -22.0890 -22.0854 -22.0854 -21.9332 -21.9332 -13.7219 -13.7219 -13.7080 -13.7080 -13.6852 -13.6852 -13.6549 -13.6549 -13.6083 -13.6083 -13.5738 -13.5738 -13.5110 -13.5110 -13.4676 -13.4676 -13.4352 -13.4352 -13.4072 -13.4072 -13.3802 -13.3802 -13.2166 -13.2166 -13.1845 -13.1845 -13.1268 -13.1268 -13.0153 -13.0153 -13.0113 -13.0113 4.4528 4.4528 7.3521 7.3521 11.2946 11.2946 11.4466 11.4466 11.5415 11.5415 11.6926 11.6926 13.3578 13.3578 13.3831 13.3831 14.0391 14.0391 14.1822 14.1822 14.4828 14.4828 14.5368 14.5368 14.5991 14.5991 14.6861 14.6861 15.0383 15.0383 15.1269 15.1269 15.1819 15.1819 15.4328 15.4328 15.5081 15.5081 15.9043 15.9043 16.0085 16.0085 16.1572 16.1572 16.2520 16.2520 16.4115 16.4115 16.4650 16.4650 16.5497 16.5497 16.6648 16.6648 16.9409 16.9409 17.0704 17.0704 17.1240 17.1240 17.2888 17.2888 17.4197 17.4197 18.0007 18.0007 18.1781 18.1781 18.2624 18.2624 18.3900 18.3900 19.0581 19.0581 19.1052 19.1052 19.1793 19.1793 19.2743 19.2743 19.4720 19.4720 19.6134 19.6134 19.9538 19.9538 20.2715 20.2715 20.2901 20.2901 20.4088 20.4088 20.8559 20.8559 21.0492 21.0492 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 0.9998 0.9998 0.9176 0.9176 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4867 ( 6192 PWs) bands (ev): -49.2201 -49.2201 -49.2005 -49.2005 -49.1909 -49.1909 -49.1868 -49.1868 -49.1715 -49.1715 -49.1715 -49.1715 -49.1594 -49.1594 -49.1594 -49.1594 -22.1508 -22.1508 -22.1480 -22.1480 -22.1207 -22.1207 -22.1161 -22.1161 -22.0957 -22.0957 -22.0908 -22.0908 -22.0437 -22.0437 -21.9823 -21.9823 -13.7326 -13.7326 -13.7167 -13.7167 -13.7009 -13.7009 -13.6707 -13.6707 -13.5956 -13.5956 -13.5812 -13.5812 -13.4688 -13.4688 -13.4241 -13.4241 -13.4087 -13.4087 -13.3603 -13.3603 -13.3191 -13.3191 -13.2797 -13.2797 -13.1858 -13.1858 -13.1438 -13.1438 -13.0815 -13.0815 -13.0403 -13.0403 5.0891 5.0891 6.0876 6.0876 11.9568 11.9568 12.0521 12.0521 12.1805 12.1805 12.6068 12.6068 12.6408 12.6408 12.6735 12.6735 14.0033 14.0033 14.0824 14.0824 14.3243 14.3243 14.7018 14.7018 14.9256 14.9256 15.0005 15.0005 15.0301 15.0301 15.0744 15.0744 15.3079 15.3079 15.3124 15.3124 15.3526 15.3526 15.6308 15.6308 15.8642 15.8642 16.1584 16.1584 16.2210 16.2210 16.2318 16.2318 16.3317 16.3317 16.5962 16.5962 16.6672 16.6672 16.8642 16.8642 17.0088 17.0088 17.0228 17.0228 17.3532 17.3532 17.4081 17.4081 17.7822 17.7822 17.8610 17.8610 18.2934 18.2934 18.7263 18.7263 18.9115 18.9115 19.1324 19.1324 19.2733 19.2733 19.3595 19.3595 19.4840 19.4840 19.4950 19.4950 19.6712 19.6712 19.9722 19.9722 20.2084 20.2084 20.4050 20.4050 21.2414 21.2414 21.3484 21.3485 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 0.5333 0.5333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 6152 PWs) bands (ev): -49.2368 -49.2368 -49.2033 -49.2033 -49.1953 -49.1953 -49.1899 -49.1899 -49.1700 -49.1700 -49.1666 -49.1666 -49.1494 -49.1494 -49.1481 -49.1481 -22.1795 -22.1795 -22.1747 -22.1747 -22.1361 -22.1361 -22.1264 -22.1264 -22.0821 -22.0821 -22.0798 -22.0798 -22.0330 -22.0330 -21.9310 -21.9310 -13.7270 -13.7270 -13.7057 -13.7057 -13.6873 -13.6873 -13.6349 -13.6349 -13.6014 -13.6014 -13.5840 -13.5840 -13.5002 -13.5002 -13.4888 -13.4888 -13.4619 -13.4619 -13.4063 -13.4063 -13.3710 -13.3710 -13.2337 -13.2337 -13.1830 -13.1830 -13.1107 -13.1107 -13.0435 -13.0435 -12.9732 -12.9732 4.2884 4.2884 8.3268 8.3268 10.2001 10.2001 10.4932 10.4932 11.6227 11.6227 12.2649 12.2649 13.4626 13.4626 13.6274 13.6274 13.8739 13.8739 14.2928 14.2928 14.3678 14.3678 14.5249 14.5249 14.5701 14.5701 14.8533 14.8533 14.8873 14.8873 15.0262 15.0262 15.2431 15.2431 15.2995 15.2995 15.4085 15.4085 15.6679 15.6679 16.0733 16.0733 16.1725 16.1725 16.2180 16.2180 16.4418 16.4418 16.4982 16.4982 16.6558 16.6558 16.8093 16.8093 16.9242 16.9242 17.0761 17.0761 17.0890 17.0890 17.2985 17.2985 17.5792 17.5792 17.7504 17.7504 17.9167 17.9167 18.4754 18.4754 18.5152 18.5152 18.9064 18.9064 19.1462 19.1462 19.2528 19.2528 19.4056 19.4056 19.6260 19.6260 19.7164 19.7164 20.1198 20.1198 20.5732 20.5732 20.6604 20.6604 20.8314 20.8314 20.8709 20.8709 21.6080 21.6080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2433 ( 6164 PWs) bands (ev): -49.2312 -49.2312 -49.2003 -49.2003 -49.1942 -49.1942 -49.1899 -49.1899 -49.1725 -49.1725 -49.1673 -49.1673 -49.1530 -49.1530 -49.1514 -49.1514 -22.1711 -22.1711 -22.1653 -22.1653 -22.1350 -22.1350 -22.1152 -22.1152 -22.0841 -22.0841 -22.0819 -22.0819 -22.0434 -22.0434 -21.9488 -21.9488 -13.7233 -13.7233 -13.6930 -13.6930 -13.6904 -13.6904 -13.6593 -13.6593 -13.6174 -13.6174 -13.5941 -13.5941 -13.4905 -13.4905 -13.4511 -13.4511 -13.4223 -13.4223 -13.3950 -13.3950 -13.3634 -13.3634 -13.2450 -13.2450 -13.1769 -13.1769 -13.1107 -13.1107 -13.0705 -13.0705 -13.0099 -13.0099 4.4995 4.4995 7.3580 7.3580 10.7576 10.7576 11.4001 11.4001 11.7101 11.7101 12.4530 12.4530 13.1914 13.1914 13.3771 13.3771 13.8511 13.8511 14.2066 14.2066 14.3810 14.3810 14.3972 14.3972 14.7006 14.7006 14.8270 14.8270 14.9641 14.9641 15.0787 15.0787 15.1733 15.1733 15.2555 15.2555 15.5614 15.5614 15.8118 15.8118 15.9443 15.9443 16.0875 16.0875 16.2189 16.2189 16.2470 16.2470 16.5093 16.5093 16.6733 16.6733 16.7432 16.7432 16.9447 16.9447 17.0211 17.0211 17.0826 17.0826 17.2902 17.2902 17.3453 17.3453 17.9928 17.9928 18.0667 18.0667 18.1441 18.1441 18.4299 18.4299 18.8126 18.8126 18.9278 18.9278 19.1838 19.1838 19.5197 19.5197 19.9955 19.9955 20.0894 20.0894 20.2031 20.2031 20.3637 20.3637 20.5226 20.5226 20.6343 20.6343 20.9433 20.9433 21.3065 21.3065 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4867 ( 6164 PWs) bands (ev): -49.2164 -49.2164 -49.1990 -49.1990 -49.1942 -49.1942 -49.1923 -49.1923 -49.1696 -49.1696 -49.1671 -49.1671 -49.1612 -49.1612 -49.1601 -49.1601 -22.1494 -22.1494 -22.1446 -22.1446 -22.1341 -22.1341 -22.1225 -22.1225 -22.0843 -22.0843 -22.0675 -22.0675 -22.0504 -22.0504 -21.9946 -21.9946 -13.7387 -13.7387 -13.7279 -13.7279 -13.6927 -13.6927 -13.6561 -13.6561 -13.5972 -13.5972 -13.5650 -13.5650 -13.4509 -13.4509 -13.4304 -13.4304 -13.3953 -13.3953 -13.3661 -13.3661 -13.3257 -13.3257 -13.2919 -13.2919 -13.1696 -13.1696 -13.1495 -13.1495 -13.0984 -13.0984 -13.0570 -13.0570 5.1166 5.1166 6.0978 6.0978 11.4830 11.4830 11.9950 11.9950 12.4267 12.4267 12.5081 12.5081 12.9828 12.9828 13.1516 13.1516 14.0351 14.0351 14.0912 14.0912 14.1789 14.1789 14.7135 14.7135 14.8610 14.8610 14.9529 14.9529 15.0465 15.0465 15.0760 15.0760 15.2924 15.2924 15.3232 15.3232 15.4341 15.4341 15.5599 15.5599 15.7291 15.7291 15.7994 15.7994 16.0805 16.0805 16.2272 16.2272 16.3385 16.3385 16.5103 16.5103 16.5878 16.5878 16.7245 16.7245 16.7522 16.7522 17.0394 17.0394 17.2935 17.2935 17.6154 17.6154 17.6749 17.6749 17.9008 17.9008 18.3205 18.3205 18.5267 18.5267 18.7983 18.7983 18.9216 18.9216 18.9846 18.9846 19.3721 19.3721 19.5269 19.5269 20.2154 20.2154 20.4114 20.4114 20.6975 20.6975 20.8048 20.8048 20.9033 20.9033 21.0903 21.0903 21.2552 21.2553 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 0.1346 0.1346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6156 PWs) bands (ev): -49.2228 -49.2228 -49.2225 -49.2225 -49.1941 -49.1941 -49.1937 -49.1937 -49.1585 -49.1585 -49.1584 -49.1584 -49.1549 -49.1549 -49.1548 -49.1548 -22.1648 -22.1648 -22.1645 -22.1645 -22.1525 -22.1525 -22.1516 -22.1516 -22.0796 -22.0796 -22.0791 -22.0791 -21.9758 -21.9758 -21.9746 -21.9746 -13.7065 -13.7065 -13.6964 -13.6964 -13.6775 -13.6775 -13.6760 -13.6760 -13.6103 -13.6103 -13.6091 -13.6091 -13.5042 -13.5042 -13.4979 -13.4979 -13.3924 -13.3924 -13.3776 -13.3776 -13.3224 -13.3224 -13.3106 -13.3106 -13.1416 -13.1416 -13.1286 -13.1286 -13.0378 -13.0378 -13.0283 -13.0283 4.3452 4.3452 8.3395 8.3395 10.1690 10.1690 10.2620 10.2620 11.7943 11.7943 12.8861 12.8861 12.9920 12.9920 13.4761 13.4761 13.9031 13.9031 14.0986 14.0986 14.4580 14.4580 14.4994 14.4994 14.5412 14.5412 14.8036 14.8036 14.8565 14.8565 14.9394 14.9394 14.9975 14.9975 15.3442 15.3442 15.4683 15.4683 15.6025 15.6025 15.8529 15.8529 15.9680 15.9680 16.4131 16.4131 16.5097 16.5097 16.5941 16.5941 16.5946 16.5946 16.9640 16.9640 17.0651 17.0651 17.1559 17.1559 17.2661 17.2661 17.4213 17.4213 17.6150 17.6150 17.6716 17.6716 17.9321 17.9321 18.2856 18.2856 18.5066 18.5066 18.8628 18.8628 19.0352 19.0352 19.1305 19.1305 19.4134 19.4134 19.6538 19.6538 19.9904 19.9904 20.2054 20.2054 20.4188 20.4188 20.7843 20.7844 21.4666 21.4666 21.5462 21.5462 21.6413 21.6413 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 0.6698 0.6698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2433 ( 6172 PWs) bands (ev): -49.2181 -49.2181 -49.2178 -49.2178 -49.1934 -49.1934 -49.1931 -49.1931 -49.1616 -49.1616 -49.1616 -49.1616 -49.1571 -49.1571 -49.1571 -49.1571 -22.1598 -22.1598 -22.1588 -22.1588 -22.1435 -22.1435 -22.1415 -22.1415 -22.0814 -22.0814 -22.0804 -22.0804 -21.9907 -21.9907 -21.9887 -21.9887 -13.7242 -13.7242 -13.7011 -13.7011 -13.6588 -13.6588 -13.6531 -13.6531 -13.6360 -13.6360 -13.6280 -13.6280 -13.4724 -13.4724 -13.4416 -13.4416 -13.4041 -13.4041 -13.3811 -13.3811 -13.3090 -13.3090 -13.2972 -13.2972 -13.1621 -13.1621 -13.1438 -13.1438 -13.0663 -13.0663 -13.0384 -13.0384 4.5473 4.5473 7.3636 7.3636 10.4624 10.4624 11.5163 11.5163 11.8187 11.8187 12.8990 12.8990 13.1348 13.1348 13.3984 13.3984 13.6467 13.6467 14.0870 14.0870 14.1433 14.1433 14.6380 14.6380 14.6708 14.6708 14.7843 14.7843 14.7923 14.7923 14.9686 14.9686 15.2367 15.2367 15.3111 15.3111 15.4474 15.4474 15.5529 15.5529 15.9099 15.9099 16.1097 16.1097 16.2129 16.2129 16.3691 16.3691 16.4799 16.4799 16.6921 16.6921 16.7668 16.7668 16.8531 16.8531 17.0566 17.0566 17.1436 17.1436 17.4888 17.4888 17.5345 17.5345 17.6184 17.6184 17.9523 17.9523 18.2035 18.2035 18.4017 18.4017 18.6778 18.6778 18.8642 18.8642 19.0755 19.0755 19.7529 19.7529 19.9529 19.9529 20.1502 20.1502 20.3234 20.3234 20.5386 20.5386 20.9912 20.9912 21.1005 21.1005 21.3398 21.3398 21.6370 21.6370 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 0.9988 0.9988 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4867 ( 6180 PWs) bands (ev): -49.2066 -49.2066 -49.2065 -49.2065 -49.1957 -49.1957 -49.1957 -49.1957 -49.1655 -49.1655 -49.1654 -49.1654 -49.1624 -49.1624 -49.1623 -49.1623 -22.1465 -22.1465 -22.1447 -22.1447 -22.1348 -22.1348 -22.1326 -22.1326 -22.0686 -22.0686 -22.0663 -22.0663 -22.0286 -22.0286 -22.0257 -22.0257 -13.7373 -13.7373 -13.7261 -13.7261 -13.6937 -13.6937 -13.6821 -13.6821 -13.5594 -13.5594 -13.5335 -13.5335 -13.4657 -13.4657 -13.4269 -13.4269 -13.3968 -13.3968 -13.3617 -13.3617 -13.3273 -13.3273 -13.3053 -13.3053 -13.1652 -13.1652 -13.1404 -13.1404 -13.1131 -13.1131 -13.0826 -13.0826 5.1442 5.1442 6.1076 6.1076 11.2875 11.2875 11.9770 11.9770 12.4002 12.4002 12.4895 12.4895 13.4707 13.4707 13.6660 13.6660 13.8232 13.8232 13.8988 13.8988 14.1835 14.1835 14.8304 14.8304 14.8538 14.8538 14.9225 14.9225 14.9659 14.9659 15.0397 15.0397 15.1634 15.1634 15.3065 15.3065 15.3498 15.3498 15.4490 15.4490 15.5000 15.5000 15.5554 15.5554 16.1203 16.1203 16.1617 16.1617 16.4100 16.4100 16.5192 16.5192 16.5983 16.5983 16.7720 16.7720 16.8710 16.8710 16.9469 16.9469 17.1913 17.1913 17.6308 17.6308 17.8407 17.8407 17.9462 17.9462 18.1005 18.1005 18.1617 18.1617 18.2529 18.2529 18.4945 18.4945 19.5613 19.5613 19.7648 19.7648 19.9972 19.9972 20.3531 20.3531 20.7134 20.7134 20.8056 20.8056 21.1150 21.1150 21.2027 21.2027 21.3362 21.3362 21.4825 21.4825 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 0.9999 0.9999 0.9574 0.9574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6153 PWs) bands (ev): -49.2328 -49.2328 -49.2107 -49.2107 -49.1944 -49.1944 -49.1848 -49.1848 -49.1779 -49.1779 -49.1566 -49.1566 -49.1565 -49.1565 -49.1460 -49.1460 -22.1837 -22.1837 -22.1592 -22.1592 -22.1586 -22.1586 -22.1161 -22.1161 -22.0816 -22.0816 -22.0806 -22.0806 -22.0177 -22.0177 -21.9450 -21.9450 -13.7162 -13.7162 -13.6972 -13.6972 -13.6866 -13.6866 -13.6644 -13.6644 -13.5863 -13.5863 -13.5834 -13.5834 -13.5112 -13.5112 -13.4811 -13.4811 -13.4285 -13.4285 -13.3890 -13.3890 -13.3827 -13.3827 -13.2474 -13.2474 -13.1985 -13.1985 -13.0934 -13.0934 -13.0731 -13.0731 -12.9777 -12.9777 4.3351 4.3351 8.3361 8.3361 10.2485 10.2485 10.5454 10.5454 11.1729 11.1729 12.7211 12.7211 13.4101 13.4101 13.6381 13.6381 13.8719 13.8719 14.1281 14.1281 14.3201 14.3201 14.4785 14.4785 14.6758 14.6758 14.7405 14.7405 14.8096 14.8096 14.8653 14.8653 15.2515 15.2515 15.3425 15.3425 15.4223 15.4223 15.6281 15.6281 15.7531 15.7531 16.0875 16.0875 16.2877 16.2877 16.5053 16.5053 16.5593 16.5593 16.6357 16.6357 16.8135 16.8135 16.9831 16.9831 17.1692 17.1692 17.2526 17.2526 17.4400 17.4400 17.5290 17.5290 17.6874 17.6874 18.0230 18.0230 18.4759 18.4759 18.5648 18.5648 18.8744 18.8744 18.9659 18.9659 19.2620 19.2620 19.5069 19.5069 19.7084 19.7084 19.8575 19.8575 19.9642 19.9642 20.4333 20.4333 21.0260 21.0260 21.1654 21.1654 21.4180 21.4180 21.4976 21.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2433 ( 6160 PWs) bands (ev): -49.2274 -49.2274 -49.2073 -49.2073 -49.1934 -49.1934 -49.1826 -49.1826 -49.1811 -49.1811 -49.1593 -49.1593 -49.1589 -49.1589 -49.1497 -49.1497 -22.1742 -22.1742 -22.1537 -22.1537 -22.1505 -22.1505 -22.1015 -22.1015 -22.0911 -22.0911 -22.0832 -22.0832 -22.0284 -22.0284 -21.9618 -21.9618 -13.7139 -13.7139 -13.6990 -13.6990 -13.6899 -13.6899 -13.6566 -13.6566 -13.6066 -13.6066 -13.5899 -13.5899 -13.4879 -13.4879 -13.4545 -13.4545 -13.4159 -13.4159 -13.3875 -13.3875 -13.3579 -13.3579 -13.2670 -13.2670 -13.1798 -13.1798 -13.1162 -13.1162 -13.0867 -13.0867 -13.0072 -13.0072 4.5387 4.5387 7.3619 7.3619 10.8019 10.8019 11.3438 11.3438 11.4865 11.4865 12.7790 12.7790 13.1961 13.1961 13.3240 13.3240 14.0808 14.0808 14.1069 14.1069 14.3199 14.3199 14.3325 14.3325 14.6573 14.6573 14.7454 14.7454 14.8297 14.8297 15.0331 15.0331 15.2342 15.2342 15.3034 15.3034 15.5126 15.5126 15.7902 15.7902 15.8104 15.8104 16.0106 16.0106 16.0534 16.0534 16.3946 16.3946 16.5432 16.5432 16.6438 16.6438 16.7064 16.7064 16.8704 16.8704 16.9270 16.9270 17.0993 17.0993 17.4383 17.4383 17.6130 17.6130 17.7101 17.7101 18.1161 18.1161 18.2936 18.2936 18.4498 18.4498 18.5927 18.5927 18.9255 18.9255 19.1780 19.1780 19.6867 19.6867 19.9593 19.9593 20.0504 20.0504 20.3008 20.3008 20.6280 20.6280 20.6971 20.6971 20.9167 20.9167 21.2360 21.2360 21.2877 21.2877 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 0.5297 0.5297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4867 ( 6174 PWs) bands (ev): -49.2135 -49.2135 -49.2006 -49.2006 -49.1945 -49.1945 -49.1929 -49.1929 -49.1715 -49.1715 -49.1641 -49.1641 -49.1635 -49.1635 -49.1595 -49.1595 -22.1491 -22.1491 -22.1429 -22.1429 -22.1381 -22.1381 -22.1173 -22.1173 -22.0805 -22.0805 -22.0642 -22.0642 -22.0506 -22.0506 -22.0049 -22.0049 -13.7389 -13.7389 -13.7185 -13.7185 -13.6781 -13.6781 -13.6408 -13.6408 -13.5985 -13.5985 -13.5736 -13.5736 -13.4583 -13.4583 -13.4218 -13.4218 -13.3959 -13.3959 -13.3784 -13.3784 -13.3314 -13.3314 -13.3019 -13.3019 -13.1605 -13.1605 -13.1502 -13.1502 -13.1060 -13.1060 -13.0635 -13.0635 5.1389 5.1389 6.1050 6.1050 11.5052 11.5052 11.8435 11.8435 12.4289 12.4289 12.4933 12.4933 13.1571 13.1571 13.2733 13.2733 13.8038 13.8038 14.2991 14.2991 14.5130 14.5130 14.6808 14.6808 14.8207 14.8207 14.9016 14.9016 14.9901 14.9901 15.0299 15.0299 15.2194 15.2194 15.3097 15.3097 15.3724 15.3724 15.4623 15.4623 15.6975 15.6975 15.8103 15.8103 15.8310 15.8310 15.9748 15.9748 16.2761 16.2761 16.4420 16.4420 16.7182 16.7182 16.7961 16.7961 16.9032 16.9032 17.0387 17.0387 17.2208 17.2208 17.5867 17.5867 17.8728 17.8728 18.0141 18.0141 18.1274 18.1274 18.3788 18.3788 18.5750 18.5750 18.6528 18.6528 19.1434 19.1434 19.5779 19.5779 19.8611 19.8611 20.4426 20.4426 20.5565 20.5565 20.6918 20.6918 20.8478 20.8478 21.0259 21.0259 21.1158 21.1158 21.3119 21.3119 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6132 PWs) bands (ev): -49.2225 -49.2225 -49.2224 -49.2224 -49.1910 -49.1910 -49.1904 -49.1904 -49.1680 -49.1680 -49.1678 -49.1678 -49.1488 -49.1488 -49.1486 -49.1486 -22.1780 -22.1780 -22.1770 -22.1770 -22.1346 -22.1346 -22.1327 -22.1327 -22.0801 -22.0801 -22.0787 -22.0787 -21.9826 -21.9826 -21.9779 -21.9779 -13.7033 -13.7033 -13.6941 -13.6941 -13.6883 -13.6883 -13.6723 -13.6723 -13.5880 -13.5880 -13.5780 -13.5780 -13.5159 -13.5159 -13.4912 -13.4912 -13.4004 -13.4004 -13.3952 -13.3952 -13.3175 -13.3175 -13.2990 -13.2990 -13.1773 -13.1773 -13.1695 -13.1695 -13.0275 -13.0275 -13.0023 -13.0023 4.3831 4.3831 8.3454 8.3454 10.2903 10.2903 10.4426 10.4426 11.2157 11.2157 12.5750 12.5750 13.5222 13.5222 13.6331 13.6331 13.8996 13.8996 14.0014 14.0014 14.2899 14.2899 14.3374 14.3374 14.6626 14.6626 14.7221 14.7221 14.7967 14.7967 15.0197 15.0197 15.2352 15.2352 15.3397 15.3397 15.4228 15.4228 15.4768 15.4768 15.7508 15.7508 16.0214 16.0214 16.2471 16.2471 16.3767 16.3767 16.5360 16.5360 16.5831 16.5831 16.9514 16.9514 17.0480 17.0480 17.1457 17.1457 17.3175 17.3175 17.5446 17.5446 17.7187 17.7187 17.8757 17.8757 18.0786 18.0786 18.3773 18.3773 18.4504 18.4504 18.6593 18.6593 18.8069 18.8069 19.3080 19.3080 19.6067 19.6067 19.6574 19.6574 19.8379 19.8379 20.2931 20.2931 20.6305 20.6305 21.1908 21.1908 21.3139 21.3139 21.4051 21.4051 21.6002 21.6002 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2433 ( 6166 PWs) bands (ev): -49.2180 -49.2180 -49.2179 -49.2179 -49.1901 -49.1901 -49.1897 -49.1897 -49.1701 -49.1701 -49.1698 -49.1698 -49.1522 -49.1522 -49.1520 -49.1520 -22.1697 -22.1697 -22.1686 -22.1686 -22.1260 -22.1260 -22.1239 -22.1239 -22.0845 -22.0845 -22.0832 -22.0832 -21.9965 -21.9965 -21.9920 -21.9920 -13.7130 -13.7130 -13.7056 -13.7056 -13.6753 -13.6753 -13.6417 -13.6417 -13.6093 -13.6093 -13.5972 -13.5972 -13.4775 -13.4775 -13.4610 -13.4610 -13.4117 -13.4117 -13.3798 -13.3798 -13.3209 -13.3209 -13.3031 -13.3031 -13.1811 -13.1811 -13.1714 -13.1714 -13.0511 -13.0511 -13.0209 -13.0209 4.5789 4.5789 7.3659 7.3659 10.7000 10.7000 11.3822 11.3822 11.5701 11.5701 12.6197 12.6197 13.2695 13.2695 13.5009 13.5009 13.9433 13.9433 14.0449 14.0449 14.1684 14.1684 14.4743 14.4743 14.5732 14.5732 14.7510 14.7510 14.8165 14.8165 15.0348 15.0348 15.2966 15.2966 15.3868 15.3868 15.5136 15.5136 15.5991 15.5991 15.8224 15.8224 15.9365 15.9365 16.0524 16.0524 16.2846 16.2846 16.4348 16.4348 16.5789 16.5789 16.6907 16.6907 16.8426 16.8426 17.0293 17.0293 17.3649 17.3649 17.4409 17.4409 17.6442 17.6442 17.7340 17.7340 18.0727 18.0727 18.2620 18.2620 18.4708 18.4708 18.6148 18.6148 18.7244 18.7244 19.0069 19.0069 19.7651 19.7651 20.0691 20.0691 20.1230 20.1230 20.3278 20.3278 20.5633 20.5633 21.0285 21.0285 21.1272 21.1272 21.3416 21.3416 21.6979 21.6979 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 0.9197 0.9197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4867 ( 6184 PWs) bands (ev): -49.2066 -49.2066 -49.2065 -49.2065 -49.1942 -49.1942 -49.1942 -49.1942 -49.1691 -49.1691 -49.1686 -49.1686 -49.1607 -49.1607 -49.1602 -49.1602 -22.1485 -22.1485 -22.1472 -22.1472 -22.1258 -22.1258 -22.1240 -22.1240 -22.0723 -22.0723 -22.0694 -22.0694 -22.0323 -22.0323 -22.0282 -22.0282 -13.7288 -13.7288 -13.7037 -13.7037 -13.6806 -13.6806 -13.6549 -13.6549 -13.5758 -13.5758 -13.5514 -13.5514 -13.4751 -13.4751 -13.4451 -13.4451 -13.3999 -13.3999 -13.3705 -13.3705 -13.3326 -13.3326 -13.3149 -13.3149 -13.1611 -13.1611 -13.1447 -13.1447 -13.1055 -13.1055 -13.0756 -13.0756 5.1613 5.1613 6.1121 6.1121 11.4621 11.4621 11.8405 11.8405 12.4157 12.4157 12.5409 12.5409 13.1823 13.1823 13.4130 13.4130 13.6438 13.6438 14.4300 14.4300 14.5030 14.5030 14.7401 14.7401 14.8464 14.8464 14.9102 14.9102 14.9329 14.9329 15.0981 15.0981 15.1485 15.1485 15.3229 15.3229 15.3672 15.3672 15.4630 15.4630 15.5306 15.5306 15.5889 15.5889 15.8419 15.8419 16.0210 16.0210 16.2464 16.2464 16.3255 16.3255 16.6215 16.6215 16.8404 16.8404 16.9170 16.9170 17.1132 17.1132 17.4741 17.4741 17.7453 17.7453 17.7975 17.7975 17.9819 17.9819 18.0268 18.0268 18.0743 18.0743 18.2700 18.2700 18.4075 18.4075 19.5224 19.5224 19.8710 19.8710 20.0701 20.0701 20.3616 20.3616 20.5408 20.5408 20.6589 20.6589 20.7994 20.7994 21.0383 21.0383 21.4616 21.4617 21.5137 21.5156 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 0.8645 0.8645 0.0003 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 k =-0.5000-0.5000 0.0000 ( 6164 PWs) bands (ev): -49.2223 -49.2223 -49.2223 -49.2223 -49.1855 -49.1855 -49.1844 -49.1844 -49.1766 -49.1766 -49.1766 -49.1766 -49.1462 -49.1462 -49.1459 -49.1459 -22.1845 -22.1845 -22.1831 -22.1831 -22.1229 -22.1229 -22.1205 -22.1205 -22.0810 -22.0810 -22.0783 -22.0783 -21.9895 -21.9895 -21.9825 -21.9825 -13.7050 -13.7050 -13.6972 -13.6972 -13.6878 -13.6878 -13.6639 -13.6639 -13.5597 -13.5597 -13.5516 -13.5516 -13.5180 -13.5180 -13.4693 -13.4693 -13.4575 -13.4575 -13.4096 -13.4096 -13.2823 -13.2823 -13.2734 -13.2734 -13.2332 -13.2332 -13.2122 -13.2122 -13.0170 -13.0170 -12.9871 -12.9871 4.4221 4.4221 8.3512 8.3512 10.3476 10.3476 10.7757 10.7757 10.9342 10.9342 11.9900 11.9900 13.8855 13.8855 13.8882 13.8882 13.9725 13.9725 13.9882 13.9882 13.9904 13.9904 14.1044 14.1044 14.4099 14.4099 14.6446 14.6446 15.0163 15.0163 15.1811 15.1811 15.2307 15.2307 15.3710 15.3710 15.4900 15.4900 15.8299 15.8299 15.9562 15.9562 16.0823 16.0823 16.0844 16.0844 16.0851 16.0851 16.4929 16.4929 16.5412 16.5412 16.5600 16.5600 16.8207 16.8207 17.2093 17.2093 17.5108 17.5108 17.6359 17.6359 17.8811 17.8811 17.9068 17.9068 18.1056 18.1056 18.2673 18.2673 18.3890 18.3890 18.6719 18.6719 18.7032 18.7032 19.2064 19.2064 19.7985 19.7985 19.9254 19.9254 20.1169 20.1169 20.4131 20.4131 20.6515 20.6515 20.7746 20.7746 21.0809 21.0809 21.2530 21.2530 21.9665 21.9668 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 0.8859 0.8859 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2433 ( 6180 PWs) bands (ev): -49.2180 -49.2180 -49.2180 -49.2180 -49.1817 -49.1817 -49.1809 -49.1809 -49.1809 -49.1809 -49.1807 -49.1807 -49.1500 -49.1500 -49.1496 -49.1496 -22.1750 -22.1750 -22.1735 -22.1735 -22.1103 -22.1103 -22.1076 -22.1076 -22.0910 -22.0910 -22.0885 -22.0885 -22.0026 -22.0026 -21.9961 -21.9961 -13.7055 -13.7055 -13.7052 -13.7052 -13.6796 -13.6796 -13.6348 -13.6348 -13.5755 -13.5755 -13.5718 -13.5718 -13.4801 -13.4801 -13.4627 -13.4627 -13.4530 -13.4530 -13.3872 -13.3872 -13.3262 -13.3262 -13.3016 -13.3016 -13.1981 -13.1981 -13.1950 -13.1950 -13.0401 -13.0401 -13.0082 -13.0082 4.6112 4.6112 7.3683 7.3683 11.0044 11.0044 11.1506 11.1506 11.6284 11.6284 12.1646 12.1646 13.3911 13.3911 13.4345 13.4345 13.9702 13.9702 14.1660 14.1660 14.2922 14.2922 14.3320 14.3320 14.3629 14.3629 14.7001 14.7001 15.0575 15.0575 15.1590 15.1590 15.3011 15.3011 15.4317 15.4317 15.5470 15.5470 15.8061 15.8061 15.9219 15.9219 15.9355 15.9355 15.9462 15.9462 16.0359 16.0359 16.1699 16.1699 16.6137 16.6137 16.6140 16.6140 16.7554 16.7554 17.1912 17.1912 17.2769 17.2769 17.2836 17.2836 17.9051 17.9051 17.9755 17.9755 18.0630 18.0630 18.3080 18.3080 18.4145 18.4145 18.5445 18.5445 18.6027 18.6027 18.7372 18.7372 19.8195 19.8195 20.0573 20.0573 20.1819 20.1819 20.4675 20.4675 20.7999 20.7999 20.9867 20.9867 21.0505 21.0505 21.0922 21.0922 21.8496 21.8496 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 0.2805 0.2805 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4867 ( 6176 PWs) bands (ev): -49.2066 -49.2066 -49.2066 -49.2066 -49.1924 -49.1924 -49.1924 -49.1924 -49.1719 -49.1719 -49.1711 -49.1711 -49.1598 -49.1598 -49.1592 -49.1592 -22.1494 -22.1494 -22.1476 -22.1476 -22.1175 -22.1175 -22.1153 -22.1153 -22.0772 -22.0772 -22.0733 -22.0733 -22.0361 -22.0361 -22.0308 -22.0308 -13.7031 -13.7031 -13.6851 -13.6851 -13.6761 -13.6761 -13.6297 -13.6297 -13.5724 -13.5724 -13.5630 -13.5630 -13.4973 -13.4973 -13.4937 -13.4937 -13.3993 -13.3993 -13.3679 -13.3679 -13.3358 -13.3358 -13.3251 -13.3251 -13.1583 -13.1583 -13.1474 -13.1474 -13.0993 -13.0993 -13.0694 -13.0694 5.1786 5.1786 6.1167 6.1167 11.6537 11.6537 11.7699 11.7699 12.5568 12.5568 12.6411 12.6411 12.6451 12.6451 13.2874 13.2874 13.6161 13.6161 14.5776 14.5776 14.7484 14.7484 14.7612 14.7612 14.8274 14.8274 14.8474 14.8474 14.9378 14.9378 15.1261 15.1261 15.1529 15.1529 15.3188 15.3188 15.4039 15.4039 15.5365 15.5365 15.5662 15.5662 15.7050 15.7050 15.7856 15.7856 15.9753 15.9753 16.0395 16.0395 16.1065 16.1065 16.7047 16.7047 16.7890 16.7890 17.1137 17.1137 17.1473 17.1473 17.4830 17.4830 17.7842 17.7842 17.8073 17.8073 17.8558 17.8558 18.0487 18.0487 18.2025 18.2025 18.2605 18.2605 18.3638 18.3638 19.4458 19.4458 19.5558 19.5558 19.7835 19.7835 20.5511 20.5511 20.5570 20.5570 20.7101 20.7101 20.7510 20.7510 20.7998 20.7998 21.2340 21.2340 21.5369 21.5370 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 0.9989 0.9989 0.9275 0.9275 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.2952 ev ! total energy = -1354.47355121 Ry Harris-Foulkes estimate = -1354.47355121 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.03551729 Ry hartree contribution = 170.07748175 Ry xc contribution = -419.38947246 Ry ewald contribution = -947.12553111 Ry smearing contrib. (-TS) = -0.00051211 Ry convergence has been achieved in 10 iterations Writing output data file Ta4NiP.save init_run : 4.61s CPU 4.72s WALL ( 1 calls) electrons : 137.16s CPU 138.45s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 4.16s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 120.31s CPU 121.44s WALL ( 10 calls) sum_band : 14.85s CPU 14.96s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 2.04s CPU 2.08s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 378 calls) cegterg : 116.35s CPU 117.41s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.71s CPU 2.71s WALL ( 180 calls) addusdens : 1.05s CPU 1.06s WALL ( 10 calls) Called by *egterg: h_psi : 58.79s CPU 59.35s WALL ( 845 calls) s_psi : 10.69s CPU 10.72s WALL ( 845 calls) g_psi : 0.10s CPU 0.10s WALL ( 647 calls) cdiaghg : 38.16s CPU 38.63s WALL ( 827 calls) cegterg:over : 4.50s CPU 4.51s WALL ( 647 calls) cegterg:upda : 3.55s CPU 3.57s WALL ( 647 calls) cegterg:last : 1.37s CPU 1.36s WALL ( 180 calls) cdiaghg:chol : 2.50s CPU 2.54s WALL ( 827 calls) cdiaghg:inve : 1.93s CPU 1.92s WALL ( 827 calls) cdiaghg:para : 3.52s CPU 3.56s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 43.18s CPU 43.70s WALL ( 845 calls) h_psi:vnl : 15.47s CPU 15.48s WALL ( 845 calls) add_vuspsi : 8.67s CPU 8.65s WALL ( 845 calls) General routines calbec : 9.26s CPU 9.32s WALL ( 1025 calls) fft : 0.11s CPU 0.12s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 48.18s CPU 48.85s WALL ( 371884 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 16.26s CPU 16.51s WALL ( 372293 calls) PWSCF : 2m27.39s CPU 2m30.51s WALL This run was terminated on: 20:57:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=