Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:58 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 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 21 14 4 1770 956 152 Max 23 15 5 1778 971 167 Sum 769 511 151 63797 34655 5689 bravais-lattice index = 14 lattice parameter (alat) = 6.4836 a.u. unit-cell volume = 876.2655 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 6.483650 celldm(2)= 1.000000 celldm(3)= 3.712329 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 3.712329 ) 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 0.269373 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0897909), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0897909), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0897909), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0897909), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0897909), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0897909), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0897909), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0897909), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0897909), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0897909), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0897909), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0897909), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0897909), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0897909), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0897909), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0897909), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0897909), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0897909), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0897909), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 63797 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 34655 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 252, 60) NL pseudopotentials 0.24 Mb ( 126, 124) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1775) G-vector shells 0.01 Mb ( 861) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 252, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 49.99805, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 26.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 1.6 total cpu time spent up to now is 8.4 secs total energy = -364.79565242 Ry Harris-Foulkes estimate = -364.90919742 Ry estimated scf accuracy < 0.18675488 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.2 total cpu time spent up to now is 12.6 secs total energy = -364.79078084 Ry Harris-Foulkes estimate = -364.88909044 Ry estimated scf accuracy < 0.18818069 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.3 secs total energy = -364.82912756 Ry Harris-Foulkes estimate = -364.88225896 Ry estimated scf accuracy < 0.17462705 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 2.3 total cpu time spent up to now is 19.4 secs total energy = -364.85255606 Ry Harris-Foulkes estimate = -364.85328530 Ry estimated scf accuracy < 0.00188437 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 5.5 total cpu time spent up to now is 24.6 secs total energy = -364.85361589 Ry Harris-Foulkes estimate = -364.85369558 Ry estimated scf accuracy < 0.00024793 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 2.3 total cpu time spent up to now is 27.5 secs total energy = -364.85363210 Ry Harris-Foulkes estimate = -364.85364261 Ry estimated scf accuracy < 0.00003955 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 30.8 secs total energy = -364.85363390 Ry Harris-Foulkes estimate = -364.85364531 Ry estimated scf accuracy < 0.00005872 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 2.1 total cpu time spent up to now is 33.8 secs total energy = -364.85363959 Ry Harris-Foulkes estimate = -364.85363998 Ry estimated scf accuracy < 0.00000134 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.5 total cpu time spent up to now is 37.0 secs total energy = -364.85363980 Ry Harris-Foulkes estimate = -364.85363983 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4299 PWs) bands (ev): -58.2459 -58.2459 -58.2459 -58.2459 -31.1074 -31.1074 -31.1073 -31.1073 -22.4374 -22.4374 -22.4373 -22.4373 -22.3459 -22.3459 -22.3458 -22.3458 -4.7619 -4.7619 -4.4913 -4.4913 -3.5530 -3.5530 -3.0989 -3.0989 3.4029 3.4029 4.6109 4.6109 6.8840 6.8840 7.4938 7.4938 7.5213 7.5213 7.5749 7.5749 7.5973 7.5973 8.4393 8.4393 8.5379 8.5379 8.7673 8.7673 8.8633 8.8633 9.5158 9.5158 10.0638 10.0638 10.9680 10.9680 12.7371 12.7371 12.7511 12.7511 12.8490 12.8490 12.9260 12.9261 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 0.9999 0.9999 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 0.0898 ( 4287 PWs) bands (ev): -58.2459 -58.2459 -58.2459 -58.2459 -31.1073 -31.1073 -31.1072 -31.1072 -22.4373 -22.4373 -22.4373 -22.4373 -22.3458 -22.3458 -22.3457 -22.3457 -4.7080 -4.7080 -4.5768 -4.5768 -3.4238 -3.4238 -3.2010 -3.2010 3.6353 3.6353 4.2070 4.2070 7.3756 7.3756 7.5004 7.5004 7.5141 7.5141 7.5566 7.5566 7.7051 7.7051 8.4505 8.4505 8.5165 8.5165 8.6793 8.6793 8.7912 8.7912 8.8392 8.8392 10.5697 10.5697 10.8874 10.8874 12.7362 12.7362 12.7398 12.7398 12.8828 12.8828 12.9460 12.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1283-0.0000 ( 4292 PWs) bands (ev): -58.2449 -58.2449 -58.2448 -58.2448 -31.1120 -31.1120 -31.1120 -31.1120 -22.4404 -22.4404 -22.4403 -22.4403 -22.3666 -22.3666 -22.3665 -22.3665 -4.6009 -4.6009 -4.3333 -4.3333 -3.4757 -3.4757 -3.0434 -3.0434 3.6132 3.6132 4.8099 4.8099 6.6964 6.6964 6.9771 6.9771 7.0109 7.0109 7.6527 7.6527 7.6991 7.6991 7.9887 7.9887 8.3271 8.3271 8.3882 8.3882 8.6410 8.6410 9.4840 9.4840 10.0384 10.0384 10.5312 10.5312 12.5300 12.5300 12.6590 12.6590 12.7426 12.7426 12.8515 12.8515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1283 0.0898 ( 4289 PWs) bands (ev): -58.2448 -58.2448 -58.2448 -58.2448 -31.1121 -31.1121 -31.1120 -31.1120 -22.4404 -22.4404 -22.4403 -22.4403 -22.3666 -22.3666 -22.3665 -22.3665 -4.5480 -4.5480 -4.4187 -4.4187 -3.3509 -3.3509 -3.1393 -3.1393 3.8374 3.8374 4.3980 4.3980 6.9407 6.9407 6.9860 6.9860 7.2624 7.2624 7.6519 7.6519 7.6948 7.6948 7.9018 7.9018 8.3330 8.3330 8.3751 8.3751 8.6521 8.6521 8.9425 8.9425 10.3395 10.3395 10.5020 10.5020 12.5814 12.5814 12.6363 12.6363 12.8106 12.8106 12.8867 12.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2566-0.0000 ( 4328 PWs) bands (ev): -58.2422 -58.2422 -58.2422 -58.2422 -31.1244 -31.1244 -31.1242 -31.1242 -22.4633 -22.4633 -22.4631 -22.4631 -22.4034 -22.4034 -22.4032 -22.4032 -4.1604 -4.1604 -3.9076 -3.9076 -3.2638 -3.2638 -2.8967 -2.8967 4.1607 4.1607 5.2520 5.2520 5.8282 5.8282 5.9668 5.9668 6.2413 6.2413 6.9466 6.9466 7.7314 7.7314 7.8490 7.8490 7.9106 7.9106 8.0612 8.0612 8.2310 8.2310 9.0726 9.0726 9.6338 9.6338 9.7666 9.7666 12.0942 12.0942 12.4989 12.4989 12.6461 12.6461 12.8246 12.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6847 0.6847 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0898 ( 4314 PWs) bands (ev): -58.2422 -58.2422 -58.2421 -58.2421 -31.1243 -31.1243 -31.1242 -31.1242 -22.4632 -22.4632 -22.4631 -22.4631 -22.4033 -22.4033 -22.4032 -22.4032 -4.1117 -4.1117 -3.9906 -3.9906 -3.1530 -3.1530 -2.9748 -2.9748 4.3535 4.3535 4.8520 4.8520 5.8363 5.8363 5.8989 5.8989 6.6437 6.6437 6.9164 6.9164 7.7544 7.7544 7.8071 7.8071 7.9616 7.9616 8.0344 8.0344 8.3339 8.3339 8.7427 8.7427 9.6918 9.6918 9.7571 9.7571 12.2740 12.2740 12.5149 12.5149 12.5946 12.5946 12.7331 12.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0297 0.0297 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4328 PWs) bands (ev): -58.2391 -58.2391 -58.2391 -58.2391 -31.1382 -31.1382 -31.1381 -31.1381 -22.5183 -22.5183 -22.5183 -22.5183 -22.4143 -22.4143 -22.4142 -22.4142 -3.5774 -3.5774 -3.3670 -3.3670 -2.9841 -2.9841 -2.7213 -2.7213 4.3694 4.3694 4.7614 4.7614 5.1029 5.1029 5.5649 5.5649 5.8955 5.8955 6.0340 6.0340 7.2238 7.2238 7.3635 7.3635 7.8261 7.8261 8.2442 8.2442 8.4289 8.4289 8.6867 8.6867 9.0427 9.0427 9.3519 9.3519 12.3322 12.3322 12.5569 12.5569 12.6953 12.6953 13.0131 13.0131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0898 ( 4331 PWs) bands (ev): -58.2391 -58.2391 -58.2391 -58.2391 -31.1382 -31.1382 -31.1381 -31.1381 -22.5183 -22.5183 -22.5183 -22.5183 -22.4143 -22.4143 -22.4142 -22.4142 -3.5382 -3.5382 -3.4390 -3.4390 -2.8992 -2.8992 -2.7737 -2.7737 4.4573 4.4573 4.6535 4.6535 5.1668 5.1668 5.3822 5.3822 5.9993 5.9993 6.0900 6.0900 7.2554 7.2554 7.3245 7.3245 7.9352 7.9352 8.1838 8.1838 8.4197 8.4197 8.5368 8.5368 9.1678 9.1678 9.3040 9.3040 12.4349 12.4349 12.5665 12.5665 12.6829 12.6829 12.8513 12.8513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4322 PWs) bands (ev): -58.2371 -58.2371 -58.2370 -58.2370 -31.1473 -31.1473 -31.1471 -31.1471 -22.5593 -22.5593 -22.5592 -22.5592 -22.4155 -22.4155 -22.4154 -22.4154 -3.1129 -3.1129 -2.9755 -2.9755 -2.7609 -2.7609 -2.6153 -2.6153 3.7654 3.7654 4.0925 4.0925 5.0760 5.0760 5.2475 5.2475 5.3971 5.3971 6.2485 6.2485 6.9431 6.9431 7.0870 7.0870 7.8664 7.8664 8.1151 8.1151 8.5315 8.5315 8.6907 8.6907 9.0605 9.0605 9.3763 9.3763 12.7128 12.7128 12.7473 12.7473 13.0505 13.0505 13.1859 13.1859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0898 ( 4339 PWs) bands (ev): -58.2371 -58.2371 -58.2371 -58.2371 -31.1473 -31.1473 -31.1473 -31.1473 -22.5593 -22.5593 -22.5593 -22.5593 -22.4155 -22.4155 -22.4155 -22.4155 -3.0872 -3.0872 -3.0225 -3.0225 -2.7119 -2.7119 -2.6431 -2.6431 3.8392 3.8392 4.0030 4.0030 5.0551 5.0551 5.0822 5.0822 5.7470 5.7470 6.1144 6.1144 6.9758 6.9758 7.0472 7.0472 7.9015 7.9015 8.0241 8.0241 8.5580 8.5580 8.6559 8.6559 9.1678 9.1678 9.3194 9.3194 12.7236 12.7236 12.7428 12.7428 13.0947 13.0947 13.1548 13.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4307 PWs) bands (ev): -58.2430 -58.2430 -58.2430 -58.2430 -31.1210 -31.1210 -31.1201 -31.1201 -22.4521 -22.4521 -22.4514 -22.4514 -22.3988 -22.3988 -22.3947 -22.3947 -4.2997 -4.2997 -4.0407 -4.0407 -3.3306 -3.3306 -2.9418 -2.9418 3.9996 3.9996 5.1645 5.1645 6.1576 6.1576 6.2415 6.2415 6.4566 6.4566 7.3407 7.3407 7.6025 7.6025 7.7660 7.7660 7.8201 7.8201 7.9251 7.9251 8.6060 8.6060 9.2833 9.2833 9.8722 9.8722 9.9463 9.9463 12.0430 12.0430 12.4906 12.4906 12.5664 12.5664 12.7335 12.7335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0898 ( 4302 PWs) bands (ev): -58.2430 -58.2430 -58.2430 -58.2430 -31.1210 -31.1210 -31.1200 -31.1200 -22.4521 -22.4521 -22.4514 -22.4514 -22.3988 -22.3988 -22.3948 -22.3948 -4.2496 -4.2496 -4.1247 -4.1247 -3.2150 -3.2150 -3.0257 -3.0257 4.2058 4.2058 4.7375 4.7375 6.1712 6.1712 6.2247 6.2247 6.9051 6.9051 7.2912 7.2912 7.6145 7.6145 7.7217 7.7217 7.7975 7.7975 7.9334 7.9334 8.6404 8.6404 8.9739 8.9739 9.9105 9.9105 9.9822 9.9822 12.1791 12.1791 12.4290 12.4290 12.6153 12.6153 12.7073 12.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4319 PWs) bands (ev): -58.2401 -58.2401 -58.2401 -58.2401 -31.1347 -31.1347 -31.1324 -31.1324 -22.4959 -22.4959 -22.4901 -22.4901 -22.4196 -22.4196 -22.4170 -22.4170 -3.7842 -3.7842 -3.5514 -3.5514 -3.0812 -3.0812 -2.7769 -2.7769 4.5473 4.5473 5.2110 5.2110 5.2647 5.2647 5.7891 5.7891 5.9409 5.9409 6.3091 6.3091 6.8768 6.8768 7.2951 7.2951 7.7527 7.7527 8.0117 8.0117 8.4481 8.4481 8.8215 8.8215 9.3751 9.3751 9.6161 9.6161 11.8376 11.8376 12.5735 12.5735 12.6681 12.6681 12.7593 12.7593 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 0.8880 0.8880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0898 ( 4314 PWs) bands (ev): -58.2401 -58.2401 -58.2401 -58.2401 -31.1347 -31.1347 -31.1324 -31.1324 -22.4958 -22.4958 -22.4900 -22.4900 -22.4196 -22.4196 -22.4170 -22.4170 -3.7423 -3.7423 -3.6277 -3.6277 -2.9854 -2.9854 -2.8391 -2.8391 4.6999 4.6999 5.0719 5.0719 5.2670 5.2670 5.4256 5.4256 6.2602 6.2602 6.3568 6.3568 7.0025 7.0025 7.2383 7.2383 7.7565 7.7565 7.9942 7.9942 8.4638 8.4638 8.6715 8.6715 9.4021 9.4021 9.6044 9.6044 11.9899 11.9899 12.3696 12.3696 12.7180 12.7180 12.8114 12.8115 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 0.9497 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4327 PWs) bands (ev): -58.2376 -58.2376 -58.2375 -58.2375 -31.1468 -31.1468 -31.1433 -31.1433 -22.5478 -22.5478 -22.5349 -22.5349 -22.4241 -22.4241 -22.4238 -22.4238 -3.2463 -3.2463 -3.0685 -3.0685 -2.8194 -2.8194 -2.6301 -2.6301 4.1609 4.1609 4.4605 4.4605 5.2782 5.2782 5.3707 5.3707 5.4203 5.4203 6.1841 6.1841 6.7098 6.7098 6.9992 6.9992 7.5699 7.5699 7.9050 7.9050 8.1524 8.1524 8.4175 8.4175 9.3020 9.3020 9.6408 9.6408 12.2593 12.2593 12.7709 12.7709 13.0134 13.0134 13.1303 13.1303 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 0.5648 0.5648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0898 ( 4328 PWs) bands (ev): -58.2376 -58.2376 -58.2375 -58.2375 -31.1468 -31.1468 -31.1433 -31.1433 -22.5478 -22.5478 -22.5349 -22.5349 -22.4241 -22.4241 -22.4239 -22.4239 -3.2205 -3.2205 -3.1217 -3.1217 -2.7558 -2.7558 -2.6665 -2.6665 4.2311 4.2311 4.3857 4.3857 5.2008 5.2008 5.2558 5.2558 5.7081 5.7081 6.0169 6.0169 6.8538 6.8538 7.0027 7.0027 7.5954 7.5954 7.8395 7.8395 8.1775 8.1775 8.3070 8.3070 9.3554 9.3554 9.6287 9.6287 12.3610 12.3610 12.6302 12.6302 13.0047 13.0047 13.0409 13.0409 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 0.7594 0.7594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4336 PWs) bands (ev): -58.2366 -58.2366 -58.2366 -58.2366 -31.1516 -31.1516 -31.1476 -31.1476 -22.5691 -22.5691 -22.5536 -22.5536 -22.4258 -22.4258 -22.4246 -22.4246 -2.9950 -2.9950 -2.8637 -2.8637 -2.6917 -2.6917 -2.5843 -2.5843 3.8365 3.8365 4.1531 4.1531 5.0135 5.0135 5.0702 5.0702 5.5107 5.5107 6.2807 6.2807 6.7598 6.7598 6.8590 6.8590 7.5148 7.5148 7.8421 7.8421 8.0561 8.0561 8.2816 8.2816 9.3796 9.3796 9.8230 9.8230 12.5922 12.5922 12.8297 12.8297 13.0028 13.0028 13.4446 13.4446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0898 ( 4319 PWs) bands (ev): -58.2365 -58.2365 -58.2365 -58.2365 -31.1515 -31.1515 -31.1475 -31.1475 -22.5690 -22.5690 -22.5535 -22.5535 -22.4257 -22.4257 -22.4245 -22.4245 -2.9819 -2.9819 -2.8920 -2.8920 -2.6559 -2.6559 -2.6049 -2.6049 3.9056 3.9056 4.0726 4.0726 4.9823 4.9823 5.0148 5.0148 5.7312 5.7312 6.0790 6.0790 6.8403 6.8403 6.9163 6.9163 7.5641 7.5641 7.7937 7.7937 8.0608 8.0608 8.1629 8.1629 9.4590 9.4590 9.7846 9.7846 12.5967 12.5967 12.8150 12.8150 13.0259 13.0259 13.4162 13.4162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4299 PWs) bands (ev): -58.2377 -58.2377 -58.2377 -58.2377 -31.1465 -31.1465 -31.1415 -31.1415 -22.5374 -22.5374 -22.5177 -22.5177 -22.4351 -22.4351 -22.4330 -22.4330 -3.3030 -3.3030 -3.1058 -3.1058 -2.8414 -2.8414 -2.6337 -2.6337 4.5808 4.5808 4.7014 4.7014 5.3996 5.3996 5.4960 5.4960 5.6288 5.6288 6.0018 6.0018 6.2830 6.2830 6.9038 6.9038 7.1089 7.1089 7.3409 7.3409 8.3480 8.3480 8.4746 8.4746 9.4676 9.4676 9.7308 9.7308 11.9494 11.9494 12.8370 12.8370 12.8938 12.8938 13.0678 13.0678 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0898 ( 4314 PWs) bands (ev): -58.2377 -58.2377 -58.2377 -58.2377 -31.1465 -31.1465 -31.1416 -31.1416 -22.5375 -22.5375 -22.5177 -22.5177 -22.4352 -22.4352 -22.4331 -22.4331 -3.2781 -3.2781 -3.1604 -3.1604 -2.7719 -2.7719 -2.6738 -2.6738 4.6367 4.6367 4.7011 4.7011 5.3505 5.3505 5.4022 5.4022 5.6905 5.6905 5.7939 5.7939 6.6320 6.6320 6.8929 6.8929 7.1291 7.1291 7.3026 7.3026 8.2939 8.2939 8.3906 8.3906 9.4826 9.4826 9.7417 9.7417 12.0905 12.0905 12.4923 12.4923 12.9941 12.9941 13.0476 13.0476 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4320 PWs) bands (ev): -58.2362 -58.2362 -58.2362 -58.2362 -31.1544 -31.1544 -31.1477 -31.1477 -22.5659 -22.5659 -22.5349 -22.5349 -22.4479 -22.4479 -22.4406 -22.4406 -2.9438 -2.9438 -2.7857 -2.7857 -2.6489 -2.6489 -2.5507 -2.5507 4.3372 4.3372 4.5568 4.5568 4.8924 4.8924 5.0912 5.0912 5.7196 5.7196 6.1940 6.1940 6.3485 6.3485 6.4186 6.4186 6.7601 6.7601 6.9355 6.9355 7.9844 7.9844 8.2695 8.2695 9.7175 9.7175 10.1065 10.1065 12.2075 12.2075 12.3583 12.3583 12.9652 12.9652 13.1961 13.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0898 ( 4320 PWs) bands (ev): -58.2362 -58.2362 -58.2362 -58.2362 -31.1544 -31.1544 -31.1477 -31.1477 -22.5658 -22.5658 -22.5349 -22.5349 -22.4479 -22.4479 -22.4406 -22.4406 -2.9374 -2.9374 -2.8060 -2.8060 -2.6162 -2.6162 -2.5695 -2.5695 4.3845 4.3845 4.5249 4.5249 4.9176 4.9176 5.0415 5.0415 5.7423 5.7423 5.9406 5.9406 6.3792 6.3792 6.5550 6.5550 6.8781 6.8781 7.0506 7.0506 7.9448 7.9448 8.1041 8.1041 9.7575 9.7575 10.0791 10.0791 12.2278 12.2278 12.3397 12.3397 13.0774 13.0774 13.2542 13.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 ( 4341 PWs) bands (ev): -58.2357 -58.2357 -58.2357 -58.2357 -31.1575 -31.1575 -31.1496 -31.1496 -22.5713 -22.5713 -22.5286 -22.5286 -22.4639 -22.4639 -22.4492 -22.4492 -2.8225 -2.8225 -2.6678 -2.6678 -2.5504 -2.5504 -2.5431 -2.5431 4.6917 4.6917 4.7287 4.7287 4.8669 4.8669 4.9707 4.9707 5.4757 5.4757 5.8216 5.8216 6.1534 6.1534 6.2644 6.2644 6.4822 6.4822 6.6954 6.6954 7.9880 7.9880 8.0793 8.0793 10.0685 10.0685 10.5276 10.5276 11.7554 11.7554 11.7739 11.7739 12.7532 12.7532 13.6157 13.6157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0898 ( 4344 PWs) bands (ev): -58.2357 -58.2357 -58.2357 -58.2357 -31.1575 -31.1575 -31.1496 -31.1496 -22.5713 -22.5713 -22.5286 -22.5286 -22.4639 -22.4639 -22.4492 -22.4492 -2.8224 -2.8224 -2.6678 -2.6678 -2.5505 -2.5505 -2.5432 -2.5432 4.7305 4.7305 4.7572 4.7572 4.8624 4.8624 4.9296 4.9296 5.5507 5.5507 5.7766 5.7766 5.9020 5.9020 6.0478 6.0478 6.8215 6.8215 7.0236 7.0236 7.8563 7.8563 7.9263 7.9263 10.0873 10.0873 10.4826 10.4826 11.7610 11.7610 11.7752 11.7752 13.0219 13.0219 13.5924 13.5924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1283-0.0898 ( 4289 PWs) bands (ev): -58.2448 -58.2448 -58.2448 -58.2448 -31.1121 -31.1121 -31.1120 -31.1120 -22.4404 -22.4404 -22.4403 -22.4403 -22.3666 -22.3666 -22.3665 -22.3665 -4.5480 -4.5480 -4.4187 -4.4187 -3.3509 -3.3509 -3.1393 -3.1393 3.8374 3.8374 4.3980 4.3980 6.9407 6.9407 6.9860 6.9860 7.2624 7.2624 7.6519 7.6519 7.6948 7.6948 7.9018 7.9018 8.3330 8.3330 8.3751 8.3751 8.6521 8.6521 8.9425 8.9425 10.3395 10.3395 10.5020 10.5020 12.5814 12.5814 12.6363 12.6363 12.8106 12.8106 12.8867 12.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2566-0.0898 ( 4314 PWs) bands (ev): -58.2422 -58.2422 -58.2421 -58.2421 -31.1243 -31.1243 -31.1242 -31.1242 -22.4632 -22.4632 -22.4631 -22.4631 -22.4033 -22.4033 -22.4032 -22.4032 -4.1117 -4.1117 -3.9906 -3.9906 -3.1530 -3.1530 -2.9748 -2.9748 4.3535 4.3535 4.8520 4.8520 5.8363 5.8363 5.8989 5.8989 6.6437 6.6437 6.9164 6.9164 7.7544 7.7544 7.8071 7.8071 7.9616 7.9616 8.0344 8.0344 8.3339 8.3339 8.7427 8.7427 9.6918 9.6918 9.7571 9.7571 12.2740 12.2740 12.5149 12.5149 12.5946 12.5946 12.7331 12.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0297 0.0297 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0898 ( 4331 PWs) bands (ev): -58.2391 -58.2391 -58.2391 -58.2391 -31.1382 -31.1382 -31.1381 -31.1381 -22.5183 -22.5183 -22.5183 -22.5183 -22.4143 -22.4143 -22.4142 -22.4142 -3.5382 -3.5382 -3.4390 -3.4390 -2.8992 -2.8992 -2.7737 -2.7737 4.4573 4.4573 4.6535 4.6535 5.1668 5.1668 5.3822 5.3822 5.9993 5.9993 6.0900 6.0900 7.2554 7.2554 7.3245 7.3245 7.9352 7.9352 8.1838 8.1838 8.4197 8.4197 8.5368 8.5368 9.1678 9.1678 9.3040 9.3040 12.4349 12.4349 12.5665 12.5665 12.6829 12.6829 12.8513 12.8513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0898 ( 4339 PWs) bands (ev): -58.2371 -58.2371 -58.2371 -58.2371 -31.1473 -31.1473 -31.1473 -31.1473 -22.5593 -22.5593 -22.5593 -22.5593 -22.4155 -22.4155 -22.4155 -22.4155 -3.0872 -3.0872 -3.0225 -3.0225 -2.7119 -2.7119 -2.6431 -2.6431 3.8393 3.8393 4.0030 4.0030 5.0551 5.0551 5.0821 5.0821 5.7470 5.7470 6.1144 6.1144 6.9758 6.9758 7.0472 7.0472 7.9015 7.9015 8.0240 8.0240 8.5580 8.5580 8.6559 8.6559 9.1678 9.1678 9.3194 9.3194 12.7236 12.7236 12.7428 12.7428 13.0947 13.0947 13.1548 13.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0898 ( 4314 PWs) bands (ev): -58.2401 -58.2401 -58.2401 -58.2401 -31.1347 -31.1347 -31.1324 -31.1324 -22.4958 -22.4958 -22.4900 -22.4900 -22.4196 -22.4196 -22.4170 -22.4170 -3.7423 -3.7423 -3.6277 -3.6277 -2.9854 -2.9854 -2.8391 -2.8391 4.6999 4.6999 5.0719 5.0719 5.2670 5.2670 5.4256 5.4256 6.2602 6.2602 6.3568 6.3568 7.0025 7.0025 7.2383 7.2383 7.7565 7.7565 7.9943 7.9943 8.4638 8.4638 8.6715 8.6715 9.4021 9.4021 9.6044 9.6044 11.9899 11.9899 12.3696 12.3696 12.7180 12.7180 12.8115 12.8115 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 0.9497 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0898 ( 4328 PWs) bands (ev): -58.2376 -58.2376 -58.2375 -58.2375 -31.1468 -31.1468 -31.1433 -31.1433 -22.5478 -22.5478 -22.5349 -22.5349 -22.4241 -22.4241 -22.4239 -22.4239 -3.2205 -3.2205 -3.1217 -3.1217 -2.7558 -2.7558 -2.6665 -2.6665 4.2311 4.2311 4.3856 4.3856 5.2008 5.2008 5.2558 5.2558 5.7081 5.7081 6.0169 6.0169 6.8538 6.8538 7.0027 7.0027 7.5954 7.5954 7.8395 7.8395 8.1775 8.1775 8.3070 8.3070 9.3554 9.3554 9.6287 9.6287 12.3610 12.3610 12.6302 12.6302 13.0047 13.0047 13.0409 13.0409 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 0.7594 0.7594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0898 ( 4320 PWs) bands (ev): -58.2362 -58.2362 -58.2362 -58.2362 -31.1544 -31.1544 -31.1477 -31.1477 -22.5658 -22.5658 -22.5349 -22.5349 -22.4479 -22.4479 -22.4406 -22.4406 -2.9374 -2.9374 -2.8060 -2.8060 -2.6162 -2.6162 -2.5695 -2.5695 4.3845 4.3845 4.5249 4.5249 4.9176 4.9176 5.0415 5.0415 5.7423 5.7423 5.9406 5.9406 6.3792 6.3792 6.5550 6.5550 6.8781 6.8781 7.0506 7.0506 7.9448 7.9448 8.1041 8.1041 9.7575 9.7575 10.0791 10.0791 12.2278 12.2278 12.3397 12.3397 13.0774 13.0774 13.2542 13.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6443 ev ! total energy = -364.85363981 Ry Harris-Foulkes estimate = -364.85363982 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.04920083 Ry hartree contribution = 82.40292298 Ry xc contribution = -107.65204044 Ry ewald contribution = -211.55502193 Ry smearing contrib. (-TS) = -0.00029960 Ry convergence has been achieved in 10 iterations Writing output data file TaSe2.save init_run : 1.14s CPU 1.24s WALL ( 1 calls) electrons : 36.92s CPU 37.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 1.02s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.48s CPU 32.12s WALL ( 11 calls) sum_band : 4.93s CPU 5.01s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.46s CPU 0.48s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 713 calls) cegterg : 30.26s CPU 30.80s WALL ( 341 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.86s WALL ( 341 calls) addusdens : 0.30s CPU 0.31s WALL ( 11 calls) Called by *egterg: h_psi : 18.48s CPU 18.84s WALL ( 1329 calls) s_psi : 1.08s CPU 1.04s WALL ( 1329 calls) g_psi : 0.07s CPU 0.05s WALL ( 957 calls) cdiaghg : 8.20s CPU 8.21s WALL ( 1267 calls) cegterg:over : 1.05s CPU 1.09s WALL ( 957 calls) cegterg:upda : 0.94s CPU 0.96s WALL ( 957 calls) cegterg:last : 0.28s CPU 0.35s WALL ( 341 calls) cdiaghg:chol : 0.56s CPU 0.48s WALL ( 1267 calls) cdiaghg:inve : 0.24s CPU 0.28s WALL ( 1267 calls) cdiaghg:para : 0.46s CPU 0.49s WALL ( 2534 calls) Called by h_psi: h_psi:vloc : 15.93s CPU 16.12s WALL ( 1329 calls) h_psi:vnl : 2.46s CPU 2.64s WALL ( 1329 calls) add_vuspsi : 1.30s CPU 1.24s WALL ( 1329 calls) General routines calbec : 1.59s CPU 1.83s WALL ( 1670 calls) fft : 0.09s CPU 0.09s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 17.72s CPU 18.03s WALL ( 256880 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 7.17s CPU 7.45s WALL ( 257303 calls) PWSCF : 40.95s CPU 43.65s WALL This run was terminated on: 21:13:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=