element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_oC12_65_acg_h Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523'] model name: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0.5 ] [0.67226996 0. 0. ] [0.84252523 0. 0.5 ]] spacegroup = 65 cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]] ========================================= Step Time Energy fmax BFGS: 0 13:54:07 -52.945562 1.0232 BFGS: 1 13:54:07 -52.967793 1.0023 BFGS: 2 13:54:07 -53.037934 0.9303 BFGS: 3 13:54:07 -53.100197 0.8565 BFGS: 4 13:54:07 -53.154704 0.7197 BFGS: 5 13:54:07 -53.197699 0.5159 BFGS: 6 13:54:07 -53.229489 0.3123 BFGS: 7 13:54:07 -53.251224 0.3125 BFGS: 8 13:54:07 -53.264789 0.3544 BFGS: 9 13:54:07 -53.272888 0.3648 BFGS: 10 13:54:07 -53.284169 0.3395 BFGS: 11 13:54:07 -53.301975 0.4206 BFGS: 12 13:54:07 -53.315677 0.3663 BFGS: 13 13:54:07 -53.326001 0.2434 BFGS: 14 13:54:07 -53.330343 0.2719 BFGS: 15 13:54:07 -53.339937 0.2853 BFGS: 16 13:54:07 -53.348419 0.2410 BFGS: 17 13:54:07 -53.353235 0.1698 BFGS: 18 13:54:07 -53.355271 0.1245 BFGS: 19 13:54:07 -53.357029 0.0999 BFGS: 20 13:54:07 -53.359773 0.1163 BFGS: 21 13:54:07 -53.361472 0.0746 BFGS: 22 13:54:07 -53.362253 0.0129 BFGS: 23 13:54:07 -53.362290 0.0041 BFGS: 24 13:54:07 -53.362293 0.0046 BFGS: 25 13:54:07 -53.362293 0.0045 BFGS: 26 13:54:07 -53.362296 0.0023 BFGS: 27 13:54:07 -53.362297 0.0007 BFGS: 28 13:54:07 -53.362297 0.0001 BFGS: 29 13:54:07 -53.362297 0.0000 BFGS: 30 13:54:07 -53.362297 0.0000 BFGS: 31 13:54:07 -53.362297 0.0000 BFGS: 32 13:54:07 -53.362297 0.0000 BFGS: 33 13:54:07 -53.362297 0.0000 Minimization converged after 33 steps. Maximum force component: 1.580540692682625e-09 eV/Angstrom Maximum stress component: 5.859649671341698e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.72153189e-01 1.87748488e-36 0.00000000e+00] [3.27846811e-01 0.00000000e+00 1.63384383e-36] [1.72153189e-01 5.00000000e-01 4.02428727e-37] [8.27846811e-01 5.00000000e-01 1.53006977e-36] [8.50146190e-01 0.00000000e+00 5.00000000e-01] [1.49853810e-01 0.00000000e+00 5.00000000e-01] [3.50146190e-01 5.00000000e-01 5.00000000e-01] [6.49853810e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.666924113293, 1.946663323868187e-36, 0.0], [-1.7431996126014593e-36, 4.007769469993373, 0.0], [0.0, 0.0, 3.9898151997577362]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.56057812e-09 2.60387413e-46 0.00000000e+00] [-1.56057812e-09 -2.60387413e-46 0.00000000e+00] [ 1.56057812e-09 2.60387413e-46 0.00000000e+00] [-1.56057812e-09 -2.60387413e-46 0.00000000e+00] [ 1.58054069e-09 2.63718232e-46 0.00000000e+00] [-1.58054069e-09 -2.63718232e-46 0.00000000e+00] [ 1.58054069e-09 2.63718232e-46 0.00000000e+00] [-1.58054069e-09 -2.63718232e-46 0.00000000e+00]] stress = [-2.32119813e-11 5.85964967e-11 -3.19236968e-11 0.00000000e+00 0.00000000e+00 -1.31036904e-47] energy per atom = -4.446858104498962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0