Program PWSCF v.5.1.1 starts on 29Dec2015 at 6:22: 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 32 9 1585 942 147 Max 46 33 10 1588 971 152 Sum 2177 1549 437 76117 45769 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.7503 a.u. unit-cell volume = 1242.3916 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.750273 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 3 for Ni read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 76117 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 244, 100) NL pseudopotentials 0.61 Mb ( 122, 328) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1588) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 244, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 1.00 Mb ( 328, 2, 100) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 83.99796, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 54.8 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 68.0 secs total energy = -567.05493746 Ry Harris-Foulkes estimate = -568.38190609 Ry estimated scf accuracy < 2.78887023 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 3.2 total cpu time spent up to now is 78.4 secs total energy = -567.17080876 Ry Harris-Foulkes estimate = -568.92633047 Ry estimated scf accuracy < 9.31973235 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 2.3 total cpu time spent up to now is 87.4 secs total energy = -568.07901537 Ry Harris-Foulkes estimate = -568.10309387 Ry estimated scf accuracy < 0.08244820 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-05, avg # of iterations = 3.8 total cpu time spent up to now is 99.4 secs total energy = -568.10091301 Ry Harris-Foulkes estimate = -568.10343005 Ry estimated scf accuracy < 0.01218327 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 5.9 total cpu time spent up to now is 111.6 secs total energy = -568.10193240 Ry Harris-Foulkes estimate = -568.10221099 Ry estimated scf accuracy < 0.00098147 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 4.6 total cpu time spent up to now is 124.3 secs total energy = -568.10213423 Ry Harris-Foulkes estimate = -568.10216215 Ry estimated scf accuracy < 0.00023062 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 131.2 secs total energy = -568.10212917 Ry Harris-Foulkes estimate = -568.10214597 Ry estimated scf accuracy < 0.00006392 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 2.8 total cpu time spent up to now is 140.9 secs total energy = -568.10213996 Ry Harris-Foulkes estimate = -568.10214571 Ry estimated scf accuracy < 0.00001806 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 2.0 total cpu time spent up to now is 148.6 secs total energy = -568.10214290 Ry Harris-Foulkes estimate = -568.10214312 Ry estimated scf accuracy < 0.00000085 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 159.8 secs total energy = -568.10214314 Ry Harris-Foulkes estimate = -568.10214319 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 1.4 total cpu time spent up to now is 166.9 secs total energy = -568.10214316 Ry Harris-Foulkes estimate = -568.10214316 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 2.7 total cpu time spent up to now is 177.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -5.6133 -5.6133 -3.7454 -3.7454 -3.7454 -3.7454 -3.7439 -3.7439 -0.7596 -0.7596 -0.7551 -0.7551 -0.7551 -0.7551 0.3270 0.3270 4.1674 4.1674 4.1674 4.1674 4.1772 4.1772 4.7519 4.7519 4.8007 4.8007 4.8007 4.8007 5.3102 5.3102 5.3667 5.3667 5.3667 5.3667 5.4029 5.4029 5.4029 5.4029 6.1385 6.1385 6.4238 6.4238 6.4238 6.4238 6.4485 6.4485 6.7962 6.7962 6.7962 6.7962 7.7813 7.7813 7.8416 7.8416 7.8416 7.8416 8.0391 8.0391 8.0391 8.0391 8.0696 8.0696 8.1408 8.1408 8.1408 8.1408 8.2462 8.2462 8.2658 8.2658 8.2658 8.2658 8.3063 8.3063 8.3849 8.3849 8.3849 8.3849 8.3907 8.3907 9.7016 9.7016 9.7016 9.7016 9.7342 9.7342 11.3994 11.3994 11.9679 11.9679 11.9679 11.9679 12.0271 12.0271 12.9901 12.9901 12.9901 12.9901 13.9307 13.9308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 5694 PWs) bands (ev): -5.4103 -5.4103 -4.1614 -4.1609 -3.7029 -3.7020 -3.6509 -3.6509 -0.9664 -0.9627 -0.6750 -0.6739 -0.3629 -0.3591 0.0249 0.0265 3.7431 3.7517 3.8224 3.8244 3.9178 3.9302 4.4727 4.4812 4.6154 4.6290 4.7462 4.7561 5.3619 5.3765 5.5541 5.5647 5.6706 5.6712 5.7656 5.7946 5.8167 5.8180 6.1940 6.2080 6.3891 6.4148 6.4781 6.5333 6.8544 6.8833 7.0448 7.0595 7.2784 7.2823 7.4342 7.4489 7.4569 7.4604 7.9399 7.9509 7.9688 7.9745 8.0301 8.0313 8.0866 8.1139 8.1170 8.1272 8.1601 8.1813 8.1885 8.2286 8.2496 8.2653 8.3534 8.3655 8.3990 8.4193 8.4478 8.4668 8.6269 8.6526 8.9036 8.9079 9.7376 9.7417 9.8823 9.8832 10.0044 10.0226 11.2671 11.2773 11.6612 11.6672 11.8847 11.9280 12.1714 12.1922 12.5903 12.5943 12.8711 12.8795 13.4468 13.4623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 5702 PWs) bands (ev): -4.8556 -4.8556 -4.8555 -4.8555 -3.6404 -3.6404 -3.6395 -3.6395 -0.7568 -0.7568 -0.7522 -0.7522 -0.2505 -0.2505 -0.2452 -0.2452 3.4717 3.4717 3.4749 3.4749 3.9847 3.9847 3.9923 3.9923 4.6205 4.6205 4.6396 4.6396 5.5759 5.5759 5.5945 5.5945 5.7521 5.7521 5.7662 5.7662 6.5121 6.5121 6.5205 6.5205 6.6453 6.6453 6.6808 6.6808 7.0619 7.0619 7.0903 7.0903 7.2894 7.2894 7.3009 7.3009 7.7636 7.7636 7.7824 7.7824 7.9822 7.9822 8.0006 8.0006 8.1087 8.1087 8.1636 8.1636 8.1903 8.1903 8.1954 8.1954 8.3417 8.3417 8.4040 8.4040 8.5846 8.5846 8.5975 8.5975 8.6685 8.6685 8.7194 8.7194 10.0582 10.0582 10.0618 10.0618 10.8294 10.8294 10.8410 10.8410 11.4180 11.4180 11.4266 11.4266 12.5049 12.5049 12.5284 12.5284 12.8399 12.8399 12.9185 12.9185 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 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 5700 PWs) bands (ev): -5.2166 -5.2165 -4.1656 -4.1648 -3.9083 -3.9077 -3.6669 -3.6664 -1.0826 -1.0801 -0.5792 -0.5762 -0.3569 -0.3547 -0.1465 -0.1424 3.5074 3.5217 3.5906 3.6007 4.1377 4.1608 4.3984 4.4059 4.5821 4.5915 4.8530 4.8652 4.9526 4.9646 5.4730 5.4879 5.7848 5.7885 5.9231 5.9387 6.1438 6.1554 6.2739 6.2993 6.6001 6.6415 6.7553 6.7991 6.9596 6.9672 7.1672 7.1908 7.4597 7.4797 7.5149 7.5428 7.5493 7.5800 7.9513 7.9717 7.9854 8.0029 8.0104 8.0333 8.0735 8.0982 8.1138 8.1292 8.1598 8.1824 8.2452 8.2588 8.2825 8.2956 8.3517 8.3831 8.4437 8.4701 8.5639 8.6055 8.6563 8.6749 8.9434 8.9758 9.8797 9.8974 9.9481 9.9722 10.3752 10.4041 11.2065 11.2162 11.4440 11.4544 11.5585 11.5626 11.8806 11.9205 12.2550 12.2685 12.7268 12.7567 13.2686 13.3003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 5716 PWs) bands (ev): -4.6988 -4.6988 -4.6984 -4.6984 -3.7959 -3.7959 -3.7950 -3.7950 -0.8998 -0.8998 -0.8961 -0.8961 -0.2747 -0.2747 -0.2714 -0.2714 3.7006 3.7006 3.7073 3.7073 3.8658 3.8658 3.8850 3.8850 4.3749 4.3749 4.3919 4.3919 5.5345 5.5345 5.5418 5.5418 6.1945 6.1945 6.2105 6.2105 6.4187 6.4187 6.4349 6.4349 6.7440 6.7440 6.7990 6.7990 7.0631 7.0631 7.0842 7.0842 7.6974 7.6974 7.7128 7.7128 7.8050 7.8050 7.8298 7.8298 7.9338 7.9338 7.9509 7.9509 8.1091 8.1091 8.1611 8.1611 8.2190 8.2190 8.2776 8.2776 8.3847 8.3847 8.4094 8.4094 8.5142 8.5142 8.5524 8.5524 8.8368 8.8368 8.8909 8.8909 10.0975 10.0975 10.1102 10.1102 10.6389 10.6389 10.6683 10.6683 11.2731 11.2731 11.3010 11.3010 11.7866 11.7866 11.8001 11.8001 13.0341 13.0341 13.0923 13.0923 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 0.9987 0.9987 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 5712 PWs) bands (ev): -4.4150 -4.4150 -4.4150 -4.4150 -4.0849 -4.0849 -4.0849 -4.0849 -1.0336 -1.0336 -1.0336 -1.0336 -0.2569 -0.2569 -0.2569 -0.2569 3.4933 3.4933 3.4933 3.4933 3.6205 3.6205 3.6205 3.6205 5.0751 5.0751 5.0751 5.0751 5.4795 5.4795 5.4795 5.4795 6.4057 6.4057 6.4057 6.4057 6.4516 6.4516 6.4516 6.4516 6.9703 6.9703 6.9703 6.9703 7.1159 7.1159 7.1159 7.1159 7.5556 7.5556 7.5556 7.5556 7.6368 7.6368 7.6368 7.6368 8.0074 8.0074 8.0074 8.0074 8.0695 8.0695 8.0695 8.0695 8.2940 8.2940 8.2940 8.2940 8.3334 8.3334 8.3334 8.3334 8.8226 8.8226 8.8226 8.8226 8.9348 8.9348 8.9348 8.9348 10.4181 10.4181 10.4181 10.4181 10.5990 10.5990 10.5990 10.5990 11.1074 11.1074 11.1074 11.1074 11.4467 11.4467 11.4467 11.4467 13.1203 13.1203 13.1203 13.1203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 5692 PWs) bands (ev): -5.0336 -5.0336 -4.1349 -4.1341 -3.9654 -3.9647 -3.7741 -3.7736 -1.2045 -1.2029 -0.6413 -0.6388 -0.4375 -0.4372 -0.3174 -0.3145 3.5253 3.5270 3.6402 3.6444 3.9231 3.9375 4.4664 4.4683 4.6396 4.6455 5.1536 5.1905 5.2710 5.2723 5.4392 5.4435 5.8180 5.8291 5.8982 5.9022 5.9101 5.9178 6.5328 6.5506 6.8574 6.8762 6.9204 6.9710 7.0543 7.0676 7.2497 7.2803 7.4334 7.4502 7.5083 7.5139 7.7863 7.8428 7.8508 7.9217 7.9923 8.0115 8.0151 8.0346 8.0424 8.0591 8.0866 8.0962 8.1228 8.1389 8.1486 8.1676 8.3618 8.3744 8.3905 8.4003 8.4565 8.4694 8.5948 8.6131 8.7572 8.7775 8.7892 8.8221 9.9046 9.9200 10.2319 10.2402 10.7108 10.7203 11.1498 11.1757 11.1790 11.1874 11.4893 11.4959 11.8630 11.8830 12.0679 12.0780 12.3803 12.3949 12.9347 12.9459 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 0.0374 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 5728 PWs) bands (ev): -4.5585 -4.5585 -4.5582 -4.5582 -3.8731 -3.8731 -3.8725 -3.8725 -1.0707 -1.0707 -1.0688 -1.0688 -0.4331 -0.4331 -0.4309 -0.4309 3.5538 3.5538 3.5654 3.5654 4.1823 4.1823 4.1983 4.1983 4.7153 4.7153 4.7309 4.7309 5.6014 5.6014 5.6085 5.6085 6.1313 6.1313 6.1370 6.1370 6.3646 6.3646 6.3791 6.3791 6.8573 6.8573 6.9038 6.9038 7.3397 7.3397 7.3517 7.3517 7.5948 7.5948 7.6266 7.6266 7.8222 7.8222 7.8485 7.8485 7.9976 7.9976 8.0180 8.0180 8.0864 8.0864 8.1416 8.1416 8.1780 8.1780 8.2253 8.2253 8.2859 8.2859 8.3182 8.3182 8.4732 8.4732 8.4847 8.4847 8.8084 8.8084 8.8595 8.8595 10.0970 10.0970 10.1041 10.1041 10.6861 10.6861 10.7074 10.7074 11.2518 11.2518 11.2893 11.2893 11.7614 11.7614 11.7806 11.7806 12.9097 12.9097 12.9458 12.9458 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 0.9987 0.9987 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 5716 PWs) bands (ev): -4.3133 -4.3133 -4.3130 -4.3130 -4.0624 -4.0624 -4.0620 -4.0620 -1.1705 -1.1705 -1.1704 -1.1704 -0.6412 -0.6412 -0.6408 -0.6408 3.7883 3.7883 3.7896 3.7896 3.9757 3.9757 3.9814 3.9814 5.2088 5.2088 5.2180 5.2180 5.4986 5.4986 5.5143 5.5143 6.2440 6.2440 6.2483 6.2483 6.2823 6.2823 6.2850 6.2850 7.2792 7.2792 7.2806 7.2806 7.4117 7.4117 7.4221 7.4221 7.6245 7.6245 7.6562 7.6562 7.6904 7.6904 7.7126 7.7126 7.9899 7.9899 8.0006 8.0006 8.0429 8.0429 8.0595 8.0595 8.2434 8.2434 8.2633 8.2633 8.2973 8.2973 8.3096 8.3096 8.6921 8.6921 8.6936 8.6936 8.7144 8.7144 8.7330 8.7330 10.0433 10.0433 10.0448 10.0448 10.1905 10.1905 10.1914 10.1914 11.3782 11.3782 11.4004 11.4004 11.5122 11.5122 11.5406 11.5406 13.0877 13.0877 13.1182 13.1185 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 0.4490 0.4490 0.4331 0.4331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5832 PWs) bands (ev): -4.1221 -4.1221 -4.1221 -4.1221 -4.1221 -4.1221 -4.1210 -4.1210 -1.1431 -1.1431 -1.1429 -1.1429 -1.1429 -1.1429 -1.1429 -1.1429 4.1729 4.1729 4.1825 4.1825 4.1825 4.1825 4.1825 4.1825 5.6318 5.6318 5.6712 5.6712 5.6712 5.6712 5.6712 5.6712 5.7925 5.7925 5.7955 5.7955 5.7955 5.7955 5.7955 5.7955 7.7703 7.7703 7.7703 7.7703 7.7703 7.7703 7.8476 7.8476 7.8622 7.8622 7.8832 7.8832 7.8832 7.8832 7.8832 7.8832 8.0988 8.0988 8.1344 8.1344 8.1344 8.1344 8.1344 8.1344 8.1648 8.1648 8.1648 8.1648 8.1648 8.1648 8.2337 8.2337 8.5037 8.5037 8.5447 8.5447 8.5447 8.5447 8.5447 8.5447 9.6429 9.6429 9.6429 9.6429 9.6429 9.6429 9.6773 9.6773 11.3334 11.3334 11.3334 11.3334 11.3334 11.3334 11.3566 11.3566 12.9884 12.9897 12.9948 12.9948 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 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 0.2500 ( 5716 PWs) bands (ev): -4.6991 -4.6991 -4.6989 -4.6989 -3.7944 -3.7944 -3.7937 -3.7937 -0.9345 -0.9345 -0.9320 -0.9320 -0.2198 -0.2198 -0.2156 -0.2156 3.2775 3.2775 3.2891 3.2891 4.1581 4.1581 4.1884 4.1884 4.8037 4.8037 4.8259 4.8259 5.2575 5.2575 5.2871 5.2871 6.1462 6.1462 6.1608 6.1608 6.4744 6.4744 6.4863 6.4863 6.6470 6.6470 6.6759 6.6759 7.1067 7.1067 7.1411 7.1411 7.4964 7.4964 7.5339 7.5339 7.8569 7.8569 7.8784 7.8784 8.0197 8.0197 8.0429 8.0429 8.1266 8.1266 8.1325 8.1325 8.1834 8.1834 8.2759 8.2759 8.3567 8.3567 8.4229 8.4229 8.5155 8.5155 8.5386 8.5386 8.7890 8.7890 8.8345 8.8345 10.1320 10.1320 10.1502 10.1502 10.7822 10.7822 10.8061 10.8061 11.3897 11.3897 11.4352 11.4352 11.9646 11.9646 12.0009 12.0009 12.8706 12.8706 12.9225 12.9225 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 0.9837 0.9837 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 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 10.1877 ev ! total energy = -568.10214316 Ry Harris-Foulkes estimate = -568.10214316 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.34460129 Ry hartree contribution = 130.52226920 Ry xc contribution = -233.62421314 Ry ewald contribution = -367.65523444 Ry smearing contrib. (-TS) = -0.00036350 Ry convergence has been achieved in 12 iterations Writing output data file NiAsS.save init_run : 8.48s CPU 25.54s WALL ( 1 calls) electrons : 118.24s CPU 122.48s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 5.67s WALL ( 1 calls) potinit : 0.42s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 97.11s CPU 98.43s WALL ( 12 calls) sum_band : 13.47s CPU 14.52s WALL ( 12 calls) v_of_rho : 0.33s CPU 1.62s WALL ( 13 calls) v_h : 0.01s CPU 0.14s WALL ( 13 calls) v_xc : 0.31s CPU 1.01s WALL ( 13 calls) newd : 7.04s CPU 7.38s WALL ( 13 calls) mix_rho : 0.74s CPU 1.67s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.20s WALL ( 275 calls) cegterg : 93.30s CPU 94.39s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.23s CPU 2.31s WALL ( 132 calls) addusdens : 1.95s CPU 2.01s WALL ( 12 calls) Called by *egterg: h_psi : 39.94s CPU 41.45s WALL ( 536 calls) s_psi : 8.95s CPU 8.96s WALL ( 536 calls) g_psi : 0.07s CPU 0.07s WALL ( 393 calls) cdiaghg : 30.26s CPU 30.33s WALL ( 525 calls) cegterg:over : 7.09s CPU 7.04s WALL ( 393 calls) cegterg:upda : 1.69s CPU 1.77s WALL ( 393 calls) cegterg:last : 0.97s CPU 1.00s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 23.62s CPU 24.45s WALL ( 536 calls) h_psi:vnl : 16.26s CPU 16.90s WALL ( 536 calls) add_vuspsi : 6.71s CPU 6.95s WALL ( 536 calls) General routines calbec : 13.26s CPU 13.53s WALL ( 668 calls) fft : 0.75s CPU 2.30s WALL ( 387 calls) ffts : 0.03s CPU 0.20s WALL ( 100 calls) fftw : 26.84s CPU 27.21s WALL ( 161276 calls) interpolate : 0.21s CPU 0.40s WALL ( 100 calls) Parallel routines fft_scatter : 18.56s CPU 18.58s WALL ( 161763 calls) PWSCF : 2m13.83s CPU 3m 5.80s WALL This run was terminated on: 6:25:13 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=