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 17:11:32 -74.459089 1.426011 BFGS: 1 17:11:32 -74.652472 1.418579 BFGS: 2 17:11:32 -74.866442 1.338002 BFGS: 3 17:11:33 -74.977586 1.224690 BFGS: 4 17:11:33 -75.075392 1.099301 BFGS: 5 17:11:33 -75.173348 0.972394 BFGS: 6 17:11:33 -75.270649 0.998391 BFGS: 7 17:11:33 -75.363592 0.953865 BFGS: 8 17:11:33 -75.447527 0.850033 BFGS: 9 17:11:33 -75.517581 0.693549 BFGS: 10 17:11:33 -75.569031 0.486588 BFGS: 11 17:11:33 -75.597351 0.222470 BFGS: 12 17:11:33 -75.602218 0.215905 BFGS: 13 17:11:33 -75.603918 0.203477 BFGS: 14 17:11:33 -75.607127 0.142154 BFGS: 15 17:11:33 -75.608136 0.108814 BFGS: 16 17:11:33 -75.609043 0.079627 BFGS: 17 17:11:33 -75.609902 0.090406 BFGS: 18 17:11:33 -75.611280 0.118841 BFGS: 19 17:11:33 -75.612845 0.108191 BFGS: 20 17:11:33 -75.613990 0.055149 BFGS: 21 17:11:33 -75.614331 0.013780 BFGS: 22 17:11:33 -75.614366 0.001840 BFGS: 23 17:11:33 -75.614367 0.000444 BFGS: 24 17:11:33 -75.614367 0.000072 BFGS: 25 17:11:33 -75.614367 0.000010 BFGS: 26 17:11:33 -75.614367 0.000001 BFGS: 27 17:11:34 -75.614367 0.000000 BFGS: 28 17:11:34 -75.614367 0.000000 Minimization converged after 28 steps. Maximum force component: 2.1252851835178166e-09 eV/Angstrom Maximum stress component: 1.6721771101356772e-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 7.62190614e-35 2.50000000e-01] [8.18005712e-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] [0.00000000e+00 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([[2.973524560400004, -7.460539083055612e-18, -6.192806962168834e-34], [-1.486762280200002, 2.5751478080833587, -1.2386547743607852e-33], [-4.279542857127525e-33, -1.237568439268717e-32, 18.599457574492043]]) forces = [[-6.10858666e-32 2.11607649e-32 7.64186716e-32] [ 8.55202132e-32 -4.23215298e-32 7.63475861e-66] [-2.99320746e-31 1.79866502e-31 -1.29887767e-09] [ 4.39818239e-31 -8.46430596e-32 -1.29887767e-09] [ 3.90949546e-31 -3.38572238e-31 1.29887767e-09] [-2.44343466e-31 8.46430596e-32 1.29887767e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.44343466e-32 -4.23215298e-32 -2.12528518e-09] [-7.94116265e-32 2.22188032e-31 -2.12528518e-09] [ 1.71040426e-31 -4.23215298e-32 2.12528518e-09] [-2.44343466e-32 4.23215298e-32 2.12528518e-09]] stress = [-5.65623784e-11 -5.65623784e-11 1.67217711e-10 1.37251410e-33 -2.37726371e-33 5.62926580e-27] energy per atom = -6.301197285923236 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0