element(s): ['Al', 'C', 'Ti'] AFLOW prototype label: AB2C3_hP12_194_b_f_af Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1215', '6.031267', '0.56976976', '0.12879416'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'C', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.06976976] [0. 0. 0. ] [0.33333333 0.66666667 0.62879416]] spacegroup = 194 cell = [[3.1215, 0, 0], [-1.56075, 2.7032982979131, 0], [0, 0, 18.8266]] ========================================= Step Time Energy fmax BFGS: 0 14:09:04 -74.459089 1.4260 BFGS: 1 14:09:04 -74.652472 1.4186 BFGS: 2 14:09:04 -74.866442 1.3380 BFGS: 3 14:09:04 -74.977586 1.2247 BFGS: 4 14:09:04 -75.075392 1.0993 BFGS: 5 14:09:04 -75.173348 0.9724 BFGS: 6 14:09:04 -75.270649 0.9984 BFGS: 7 14:09:04 -75.363592 0.9539 BFGS: 8 14:09:04 -75.447527 0.8500 BFGS: 9 14:09:04 -75.517581 0.6935 BFGS: 10 14:09:04 -75.569031 0.4866 BFGS: 11 14:09:04 -75.597351 0.2225 BFGS: 12 14:09:04 -75.602218 0.2159 BFGS: 13 14:09:04 -75.603918 0.2035 BFGS: 14 14:09:04 -75.607127 0.1422 BFGS: 15 14:09:04 -75.608136 0.1088 BFGS: 16 14:09:04 -75.609043 0.0796 BFGS: 17 14:09:04 -75.609902 0.0904 BFGS: 18 14:09:04 -75.611280 0.1188 BFGS: 19 14:09:04 -75.612845 0.1082 BFGS: 20 14:09:04 -75.613990 0.0551 BFGS: 21 14:09:04 -75.614331 0.0138 BFGS: 22 14:09:04 -75.614366 0.0018 BFGS: 23 14:09:04 -75.614367 0.0004 BFGS: 24 14:09:04 -75.614367 0.0001 BFGS: 25 14:09:04 -75.614367 0.0000 BFGS: 26 14:09:04 -75.614367 0.0000 BFGS: 27 14:09:04 -75.614367 0.0000 BFGS: 28 14:09:04 -75.614367 0.0000 Minimization converged after 28 steps. Maximum force component: 2.125253421598333e-09 eV/Angstrom Maximum stress component: 1.672186795385119e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 1.27455962e-34 2.50000000e-01] [9.99073474e-35 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 6.80680701e-02] [6.66666667e-01 3.33333333e-01 5.68068070e-01] [6.66666667e-01 3.33333333e-01 9.31931930e-01] [3.33333333e-01 6.66666667e-01 4.31931930e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.36284107e-48 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 6.32036098e-01] [6.66666667e-01 3.33333333e-01 1.32036098e-01] [6.66666667e-01 3.33333333e-01 3.67963902e-01] [3.33333333e-01 6.66666667e-01 8.67963902e-01]] cellpar = Cell([[2.9735245604000027, -7.759939295349702e-18, 5.174285862694525e-34], [-1.4867622802000013, 2.5751478080833574, 1.0351332323854136e-33], [3.5809897347232236e-33, 1.0340520768511554e-32, 18.599457574492057]]) forces = [[-6.10858666e-32 4.23215298e-32 1.06342032e-65] [ 6.71944532e-32 -3.17411474e-32 -4.25526919e-66] [ 3.90949546e-31 -3.38572238e-31 -1.29892598e-09] [-3.66515199e-31 2.96250709e-31 -1.29892598e-09] [-3.54298026e-31 3.59733003e-31 1.29892598e-09] [ 1.12397994e-30 -5.92501417e-31 1.29892598e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.93212160e-31 -3.38572238e-31 -2.12525342e-09] [-5.37555626e-31 2.53929179e-31 -2.12525342e-09] [-2.93212160e-31 3.38572238e-31 2.12525342e-09] [ 5.37555626e-31 -2.53929179e-31 2.12525342e-09]] stress = [-5.65635270e-11 -5.65635270e-11 1.67218680e-10 -2.74502779e-32 -6.23405395e-41 1.67315613e-26] energy per atom = -6.301197285923235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0