Program PWSCF v.5.4.0 starts on 15Mar2017 at 13: 1:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 55 14 3043 2472 340 Max 64 56 15 3047 2493 348 Sum 4579 3981 1061 219239 178657 24797 bravais-lattice index = 14 lattice parameter (alat) = 16.9558 a.u. unit-cell volume = 4235.1879 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 174.00 number of Kohn-Sham states= 208 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 211.0000 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)= 16.955814 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.322700 celldm(5)= 0.322700 celldm(6)= 0.322700 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.322700 0.946501 0.000000 ) a(3) = ( 0.322700 0.230919 0.917900 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.340940 -0.265792 ) b(2) = ( 0.000000 1.056523 -0.265792 ) b(3) = ( 0.000000 0.000000 1.089443 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops., with inversion, found 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3631476), wk = 0.0740741 k( 3) = ( 0.0000000 0.3521742 -0.0885974), wk = 0.0740741 k( 4) = ( 0.0000000 0.3521742 0.2745502), wk = 0.0740741 k( 5) = ( 0.0000000 0.3521742 -0.4517450), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1136467 -0.0885974), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1136467 0.2745502), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1136467 -0.4517450), wk = 0.0740741 k( 9) = ( 0.3333333 0.2385275 -0.1771948), wk = 0.0740741 k( 10) = ( 0.3333333 0.2385275 0.1859528), wk = 0.0740741 k( 11) = ( 0.3333333 0.2385275 -0.5403424), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4658209 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4658209 0.3631476), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4658209 -0.3631476), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 219239 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 178657 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.01 Mb ( 634, 208) NL pseudopotentials 2.96 Mb ( 317, 612) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 3044) G-vector shells 0.02 Mb ( 2672) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.05 Mb ( 634, 832) Each subspace H/S matrix 0.29 Mb ( 138, 138) Each matrix 3.88 Mb ( 612, 2, 208) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 173.98620, renormalised to 174.00000 Starting wfc are 234 randomized atomic wfcs total cpu time spent up to now is 16.2 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 6.1 total cpu time spent up to now is 85.4 secs total energy = -1252.71253781 Ry Harris-Foulkes estimate = -1252.93747624 Ry estimated scf accuracy < 0.30312163 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 5.1 total cpu time spent up to now is 128.6 secs total energy = -1252.70738612 Ry Harris-Foulkes estimate = -1252.92420013 Ry estimated scf accuracy < 0.52350335 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 5.0 total cpu time spent up to now is 178.4 secs total energy = -1249.70615568 Ry Harris-Foulkes estimate = -1254.01016942 Ry estimated scf accuracy < 696.51092605 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 4.0 total cpu time spent up to now is 221.0 secs total energy = -1252.82509307 Ry Harris-Foulkes estimate = -1252.83424381 Ry estimated scf accuracy < 0.09956158 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 254.2 secs total energy = -1252.76016084 Ry Harris-Foulkes estimate = -1252.90454713 Ry estimated scf accuracy < 8.04776623 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 286.6 secs total energy = -1252.83836193 Ry Harris-Foulkes estimate = -1252.83975758 Ry estimated scf accuracy < 0.03205180 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.0 total cpu time spent up to now is 318.2 secs total energy = -1252.82515907 Ry Harris-Foulkes estimate = -1252.85301459 Ry estimated scf accuracy < 1.40846601 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.9 total cpu time spent up to now is 349.6 secs total energy = -1252.83929497 Ry Harris-Foulkes estimate = -1252.83957724 Ry estimated scf accuracy < 0.01037652 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 375.7 secs total energy = -1252.83937764 Ry Harris-Foulkes estimate = -1252.83943375 Ry estimated scf accuracy < 0.00610457 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 401.9 secs total energy = -1252.83932542 Ry Harris-Foulkes estimate = -1252.83950526 Ry estimated scf accuracy < 0.01235740 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 428.1 secs total energy = -1252.83939863 Ry Harris-Foulkes estimate = -1252.83941028 Ry estimated scf accuracy < 0.00273759 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 1.9 total cpu time spent up to now is 455.3 secs total energy = -1252.83927046 Ry Harris-Foulkes estimate = -1252.83942471 Ry estimated scf accuracy < 0.00411020 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 482.5 secs total energy = -1252.83932162 Ry Harris-Foulkes estimate = -1252.83944724 Ry estimated scf accuracy < 0.00449544 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 509.5 secs total energy = -1252.83927886 Ry Harris-Foulkes estimate = -1252.83948170 Ry estimated scf accuracy < 0.00990723 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 535.9 secs total energy = -1252.83937782 Ry Harris-Foulkes estimate = -1252.83938584 Ry estimated scf accuracy < 0.00024760 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 562.3 secs total energy = -1252.83938115 Ry Harris-Foulkes estimate = -1252.83938474 Ry estimated scf accuracy < 0.00013362 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 589.1 secs total energy = -1252.83937829 Ry Harris-Foulkes estimate = -1252.83938758 Ry estimated scf accuracy < 0.00044273 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 615.9 secs total energy = -1252.83938224 Ry Harris-Foulkes estimate = -1252.83938348 Ry estimated scf accuracy < 0.00003906 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 642.3 secs total energy = -1252.83938256 Ry Harris-Foulkes estimate = -1252.83938360 Ry estimated scf accuracy < 0.00003258 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 669.8 secs total energy = -1252.83938270 Ry Harris-Foulkes estimate = -1252.83938322 Ry estimated scf accuracy < 0.00001576 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 696.1 secs total energy = -1252.83938248 Ry Harris-Foulkes estimate = -1252.83938345 Ry estimated scf accuracy < 0.00002616 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 724.2 secs total energy = -1252.83938201 Ry Harris-Foulkes estimate = -1252.83938414 Ry estimated scf accuracy < 0.00009983 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 752.5 secs total energy = -1252.83938304 Ry Harris-Foulkes estimate = -1252.83938307 Ry estimated scf accuracy < 0.00000060 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.9 total cpu time spent up to now is 784.6 secs total energy = -1252.83938278 Ry Harris-Foulkes estimate = -1252.83938335 Ry estimated scf accuracy < 0.00002698 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.6 total cpu time spent up to now is 815.4 secs total energy = -1252.83938304 Ry Harris-Foulkes estimate = -1252.83938309 Ry estimated scf accuracy < 0.00000175 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 843.0 secs total energy = -1252.83938304 Ry Harris-Foulkes estimate = -1252.83938309 Ry estimated scf accuracy < 0.00000170 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 872.3 secs total energy = -1252.83938296 Ry Harris-Foulkes estimate = -1252.83938317 Ry estimated scf accuracy < 0.00000994 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 902.4 secs total energy = -1252.83938295 Ry Harris-Foulkes estimate = -1252.83938319 Ry estimated scf accuracy < 0.00001193 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 931.8 secs total energy = -1252.83938306 Ry Harris-Foulkes estimate = -1252.83938307 Ry estimated scf accuracy < 0.00000021 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.7 total cpu time spent up to now is 963.8 secs total energy = -1252.83938300 Ry Harris-Foulkes estimate = -1252.83938313 Ry estimated scf accuracy < 0.00000614 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.7 total cpu time spent up to now is 995.0 secs total energy = -1252.83938306 Ry Harris-Foulkes estimate = -1252.83938308 Ry estimated scf accuracy < 0.00000105 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1022.5 secs total energy = -1252.83938303 Ry Harris-Foulkes estimate = -1252.83938307 Ry estimated scf accuracy < 0.00000052 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1058.5 secs total energy = -1252.83938205 Ry Harris-Foulkes estimate = -1252.83938410 Ry estimated scf accuracy < 0.00010337 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1092.2 secs total energy = -1252.83938301 Ry Harris-Foulkes estimate = -1252.83938312 Ry estimated scf accuracy < 0.00000559 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1125.7 secs total energy = -1252.83938295 Ry Harris-Foulkes estimate = -1252.83938319 Ry estimated scf accuracy < 0.00001196 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1158.9 secs total energy = -1252.83938302 Ry Harris-Foulkes estimate = -1252.83938311 Ry estimated scf accuracy < 0.00000439 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1191.9 secs total energy = -1252.83938300 Ry Harris-Foulkes estimate = -1252.83938313 Ry estimated scf accuracy < 0.00000649 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1225.0 secs total energy = -1252.83938291 Ry Harris-Foulkes estimate = -1252.83938316 Ry estimated scf accuracy < 0.00000884 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1262.8 secs total energy = -1252.83938058 Ry Harris-Foulkes estimate = -1252.83938558 Ry estimated scf accuracy < 0.00025100 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1301.0 secs total energy = -1252.83938271 Ry Harris-Foulkes estimate = -1252.83938338 Ry estimated scf accuracy < 0.00003169 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1336.8 secs total energy = -1252.83938095 Ry Harris-Foulkes estimate = -1252.83938479 Ry estimated scf accuracy < 0.00017241 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1381.8 secs total energy = -1252.83936871 Ry Harris-Foulkes estimate = -1252.83939764 Ry estimated scf accuracy < 0.00145533 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1427.2 secs total energy = -1252.83938263 Ry Harris-Foulkes estimate = -1252.83938330 Ry estimated scf accuracy < 0.00002608 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1468.5 secs total energy = -1252.83937698 Ry Harris-Foulkes estimate = -1252.83938913 Ry estimated scf accuracy < 0.00060557 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1512.0 secs total energy = -1252.83937838 Ry Harris-Foulkes estimate = -1252.83938723 Ry estimated scf accuracy < 0.00041698 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1558.1 secs total energy = -1252.83936212 Ry Harris-Foulkes estimate = -1252.83940319 Ry estimated scf accuracy < 0.00201143 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1606.7 secs total energy = -1252.83934105 Ry Harris-Foulkes estimate = -1252.83942220 Ry estimated scf accuracy < 0.00391312 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1659.6 secs total energy = -1252.83926384 Ry Harris-Foulkes estimate = -1252.83950372 Ry estimated scf accuracy < 0.01206520 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1709.1 secs total energy = -1252.83936905 Ry Harris-Foulkes estimate = -1252.83939312 Ry estimated scf accuracy < 0.00102972 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1760.0 secs total energy = -1252.83924910 Ry Harris-Foulkes estimate = -1252.83951773 Ry estimated scf accuracy < 0.01346282 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1812.0 secs total energy = -1252.83933990 Ry Harris-Foulkes estimate = -1252.83942643 Ry estimated scf accuracy < 0.00436034 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1859.5 secs total energy = -1252.83932535 Ry Harris-Foulkes estimate = -1252.83938791 Ry estimated scf accuracy < 0.00049561 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 1913.0 secs total energy = -1252.83753115 Ry Harris-Foulkes estimate = -1252.84123996 Ry estimated scf accuracy < 0.18630131 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 1969.0 secs total energy = -1252.83872130 Ry Harris-Foulkes estimate = -1252.83999792 Ry estimated scf accuracy < 0.06190274 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2023.4 secs total energy = -1252.83757643 Ry Harris-Foulkes estimate = -1252.84119085 Ry estimated scf accuracy < 0.18152466 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2078.8 secs total energy = -1252.83870500 Ry Harris-Foulkes estimate = -1252.84005489 Ry estimated scf accuracy < 0.06761654 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2130.8 secs total energy = -1252.83898453 Ry Harris-Foulkes estimate = -1252.83978171 Ry estimated scf accuracy < 0.04003965 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2181.3 secs total energy = -1252.83919396 Ry Harris-Foulkes estimate = -1252.83951254 Ry estimated scf accuracy < 0.01303669 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2233.9 secs total energy = -1252.83727213 Ry Harris-Foulkes estimate = -1252.84151080 Ry estimated scf accuracy < 0.21387886 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2288.7 secs total energy = -1252.83914833 Ry Harris-Foulkes estimate = -1252.83959589 Ry estimated scf accuracy < 0.02171697 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2338.7 secs total energy = -1252.83630643 Ry Harris-Foulkes estimate = -1252.84009171 Ry estimated scf accuracy < 0.07101849 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 7.0 total cpu time spent up to now is 2408.1 secs total energy = -1252.72646172 Ry Harris-Foulkes estimate = -1252.93196481 Ry estimated scf accuracy < 12.78780961 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 8.0 total cpu time spent up to now is 2486.9 secs total energy = -1252.83626263 Ry Harris-Foulkes estimate = -1252.84201887 Ry estimated scf accuracy < 0.29164351 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 6.0 total cpu time spent up to now is 2548.5 secs total energy = -1252.83112070 Ry Harris-Foulkes estimate = -1252.84757170 Ry estimated scf accuracy < 0.83750937 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 6.0 total cpu time spent up to now is 2607.6 secs total energy = -1252.83752232 Ry Harris-Foulkes estimate = -1252.84104656 Ry estimated scf accuracy < 0.16881145 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 6.0 total cpu time spent up to now is 2666.0 secs total energy = -1252.83265539 Ry Harris-Foulkes estimate = -1252.84563319 Ry estimated scf accuracy < 0.63540429 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 7.0 total cpu time spent up to now is 2730.4 secs total energy = -1252.81905872 Ry Harris-Foulkes estimate = -1252.85579086 Ry estimated scf accuracy < 1.73155542 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 7.2 total cpu time spent up to now is 2804.7 secs total energy = -1252.66155581 Ry Harris-Foulkes estimate = -1252.97954890 Ry estimated scf accuracy < 20.66070246 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 8.0 total cpu time spent up to now is 2883.5 secs total energy = -1252.81940764 Ry Harris-Foulkes estimate = -1252.84680173 Ry estimated scf accuracy < 0.80240621 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 8.0 total cpu time spent up to now is 2966.1 secs total energy = -1251.58999162 Ry Harris-Foulkes estimate = -1253.46204648 Ry estimated scf accuracy < 206.80427468 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 10.0 total cpu time spent up to now is 3057.3 secs total energy = -1249.74246805 Ry Harris-Foulkes estimate = -1253.99464093 Ry estimated scf accuracy < 715.42300757 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 10.8 total cpu time spent up to now is 3152.1 secs total energy = -1252.79488775 Ry Harris-Foulkes estimate = -1252.85392034 Ry estimated scf accuracy < 3.68215087 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 9.0 total cpu time spent up to now is 3238.5 secs total energy = -1252.23953544 Ry Harris-Foulkes estimate = -1253.21701288 Ry estimated scf accuracy < 79.11589685 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 8.1 total cpu time spent up to now is 3321.5 secs total energy = -1252.41720724 Ry Harris-Foulkes estimate = -1253.08004595 Ry estimated scf accuracy < 41.46667174 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 10.9 negative rho (up, down): 1.039E-02 0.000E+00 total cpu time spent up to now is 3422.6 secs total energy = -1168.80874322 Ry Harris-Foulkes estimate = -1297.51885590 Ry estimated scf accuracy < 135716.33322900 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 13.0 negative rho (up, down): 1.329E-02 0.000E+00 total cpu time spent up to now is 3530.5 secs total energy = -1167.79750084 Ry Harris-Foulkes estimate = -1316.78814179 Ry estimated scf accuracy < 134793.53164773 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 16.1 negative rho (up, down): 4.051E-03 0.000E+00 total cpu time spent up to now is 3657.3 secs total energy = -1190.89540221 Ry Harris-Foulkes estimate = -1294.24401600 Ry estimated scf accuracy < 98754.55161623 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 13.5 negative rho (up, down): 1.600E-01 0.000E+00 total cpu time spent up to now is 3783.4 secs total energy = -1206.05419170 Ry Harris-Foulkes estimate = -1263.26352218 Ry estimated scf accuracy < 63143.89327400 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 11.6 negative rho (up, down): 1.709E-02 0.000E+00 total cpu time spent up to now is 3900.6 secs total energy = -1139.29057708 Ry Harris-Foulkes estimate = -1622.39953286 Ry estimated scf accuracy < 170435.09347969 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 13.5 negative rho (up, down): 1.769E-02 0.000E+00 total cpu time spent up to now is 4011.3 secs total energy = -1161.47530196 Ry Harris-Foulkes estimate = -1331.87735009 Ry estimated scf accuracy < 149133.63335367 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 15.4 negative rho (up, down): 2.723E+00 0.000E+00 total cpu time spent up to now is 4143.7 secs total energy = -1179.89234313 Ry Harris-Foulkes estimate = -1263.27937536 Ry estimated scf accuracy < 62432.96995337 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 12.2 negative rho (up, down): 1.634E+00 0.000E+00 total cpu time spent up to now is 4264.0 secs total energy = -1093.35757509 Ry Harris-Foulkes estimate = -2756.76077332 Ry estimated scf accuracy < 183239.12735627 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 13.3 negative rho (up, down): 1.791E+02 0.000E+00 total cpu time spent up to now is 4388.2 secs total energy = 9059.04335376 Ry Harris-Foulkes estimate = -2352.93387387 Ry estimated scf accuracy < 181769.64672170 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 33.8 negative rho (up, down): 7.178E+01 0.000E+00 total cpu time spent up to now is 4609.7 secs total energy = -9566.11376659 Ry Harris-Foulkes estimate = -68463.98131287 Ry estimated scf accuracy < 260155.37639394 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.23E-10, avg # of iterations = 21.9 negative rho (up, down): 6.591E+01 0.000E+00 total cpu time spent up to now is 4807.7 secs total energy = -4974.19023317 Ry Harris-Foulkes estimate = -29759.86166055 Ry estimated scf accuracy < 216835.00076578 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.23E-10, avg # of iterations = 25.4 negative rho (up, down): 4.940E+01 0.000E+00 total cpu time spent up to now is 5011.3 secs total energy = -4347.41982406 Ry Harris-Foulkes estimate = -27608.56974691 Ry estimated scf accuracy < 214394.79939315 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.23E-10, avg # of iterations = 32.0 negative rho (up, down): 8.177E+01 0.000E+00 total cpu time spent up to now is 5234.3 secs total energy = -1789.53777773 Ry Harris-Foulkes estimate = -21717.44153173 Ry estimated scf accuracy < 207556.55077659 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.23E-10, avg # of iterations = 19.6 negative rho (up, down): 6.443E+01 0.000E+00 total cpu time spent up to now is 5428.3 secs total energy = -2751.93711171 Ry Harris-Foulkes estimate = -33435.44115901 Ry estimated scf accuracy < 221033.82924931 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 25.2 negative rho (up, down): 4.167E+01 0.000E+00 total cpu time spent up to now is 5652.7 secs total energy = -1965.12296362 Ry Harris-Foulkes estimate = -27279.66574713 Ry estimated scf accuracy < 213822.23024206 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 33.4 negative rho (up, down): 1.253E+02 0.000E+00 total cpu time spent up to now is 5895.3 secs total energy = 3308.61963579 Ry Harris-Foulkes estimate = -19114.97214212 Ry estimated scf accuracy < 204352.15528125 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 19.1 negative rho (up, down): 1.204E+02 0.000E+00 total cpu time spent up to now is 6070.5 secs total energy = 566.97183483 Ry Harris-Foulkes estimate = -49408.21736248 Ry estimated scf accuracy < 238786.51337846 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 19.2 negative rho (up, down): 1.340E+02 0.000E+00 total cpu time spent up to now is 6259.2 secs total energy = 5620.21211042 Ry Harris-Foulkes estimate = -47683.45900957 Ry estimated scf accuracy < 237699.45453098 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 22.0 negative rho (up, down): 1.720E+00 0.000E+00 total cpu time spent up to now is 6480.1 secs total energy = -1035.55557277 Ry Harris-Foulkes estimate = -53202.74844096 Ry estimated scf accuracy < 243149.69600020 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.23E-10, avg # of iterations = 31.3 negative rho (up, down): 4.694E+01 0.000E+00 total cpu time spent up to now is 6699.5 secs total energy = -467.41874505 Ry Harris-Foulkes estimate = -3852.20330967 Ry estimated scf accuracy < 184759.11729354 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.23E-10, avg # of iterations = 20.4 negative rho (up, down): 4.497E+01 0.000E+00 total cpu time spent up to now is 6891.0 secs total energy = -424.75175973 Ry Harris-Foulkes estimate = -21688.74105057 Ry estimated scf accuracy < 206843.72883961 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 22.8 negative rho (up, down): 8.153E+01 0.000E+00 total cpu time spent up to now is 7112.9 secs total energy = 922.58570320 Ry Harris-Foulkes estimate = -20680.96904132 Ry estimated scf accuracy < 206086.19974261 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.23E-10, avg # of iterations = 30.9 negative rho (up, down): 4.188E+01 0.000E+00 total cpu time spent up to now is 7357.0 secs total energy = -957.38740759 Ry Harris-Foulkes estimate = -33750.21353842 Ry estimated scf accuracy < 221364.55984941 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 31.4 negative rho (up, down): 6.762E+01 0.000E+00 total cpu time spent up to now is 7602.6 secs total energy = 2145.81666536 Ry Harris-Foulkes estimate = -19410.13367492 Ry estimated scf accuracy < 204568.59043479 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 31.2 negative rho (up, down): 1.402E+02 0.000E+00 total cpu time spent up to now is 7872.5 secs total energy = 6684.11822733 Ry Harris-Foulkes estimate = -28158.91858593 Ry estimated scf accuracy < 215448.44892618 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 30.4 negative rho (up, down): 3.262E+01 0.000E+00 total cpu time spent up to now is 8148.2 secs total energy = -4049.98878946 Ry Harris-Foulkes estimate = -54964.69969462 Ry estimated scf accuracy < 245172.20761358 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl2AgI3.save init_run : 16.74s CPU 11.23s WALL ( 1 calls) electrons : 9922.66s CPU 8132.47s WALL ( 1 calls) Called by init_run: wfcinit : 14.44s CPU 9.75s WALL ( 1 calls) potinit : 0.24s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 8856.25s CPU 7575.29s WALL ( 101 calls) sum_band : 965.63s CPU 499.94s WALL ( 101 calls) v_of_rho : 5.05s CPU 2.59s WALL ( 101 calls) v_h : 0.86s CPU 0.43s WALL ( 101 calls) v_xc : 4.19s CPU 2.15s WALL ( 101 calls) newd : 84.60s CPU 46.61s WALL ( 101 calls) mix_rho : 5.66s CPU 2.94s WALL ( 101 calls) Called by c_bands: init_us_2 : 10.68s CPU 5.68s WALL ( 2842 calls) cegterg : 8686.61s CPU 7487.43s WALL ( 1587 calls) Called by sum_band: sum_band:bec : 108.97s CPU 55.30s WALL ( 1414 calls) addusdens : 26.13s CPU 16.22s WALL ( 101 calls) Called by *egterg: h_psi : 5517.99s CPU 4326.59s WALL ( 13783 calls) s_psi : 467.90s CPU 466.98s WALL ( 13783 calls) g_psi : 6.40s CPU 6.57s WALL ( 12182 calls) cdiaghg : 1630.28s CPU 1636.35s WALL ( 13755 calls) cegterg:over : 440.46s CPU 440.51s WALL ( 12182 calls) cegterg:upda : 296.08s CPU 296.88s WALL ( 12182 calls) cegterg:last : 214.52s CPU 214.53s WALL ( 3327 calls) cdiaghg:chol : 76.66s CPU 77.42s WALL ( 13755 calls) cdiaghg:inve : 66.20s CPU 66.57s WALL ( 13755 calls) cdiaghg:para : 137.76s CPU 139.72s WALL ( 27510 calls) Called by h_psi: h_psi:vloc : 4741.25s CPU 3548.11s WALL ( 13783 calls) h_psi:vnl : 763.04s CPU 764.87s WALL ( 13783 calls) add_vuspsi : 391.31s CPU 393.68s WALL ( 13783 calls) General routines calbec : 526.25s CPU 449.90s WALL ( 15197 calls) fft : 15.25s CPU 8.01s WALL ( 3133 calls) ffts : 2.84s CPU 1.48s WALL ( 808 calls) fftw : 5222.55s CPU 3742.02s WALL ( 8151812 calls) interpolate : 5.92s CPU 3.09s WALL ( 808 calls) davcio : 0.02s CPU 0.57s WALL ( 32 calls) Parallel routines fft_scatter : 2824.98s CPU 2459.79s WALL ( 8155753 calls) PWSCF : 2h45m CPU 2h15m WALL This run was terminated on: 15:17:12 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=