element(s): ['C', 'Ti'] AFLOW prototype label: A5B8_hR13_166_abd_ch Parameter names: ['a', 'c/a', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2276867', '2.422663', '0.24443192', '0.24984004', '0.76168252'] model name: Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0. 0.5 ] [0. 0. 0.24443192] [0.82938584 0.17061416 0.4204542 ]] spacegroup = 166 cell = [[6.2277, 0, 0], [-3.11385, 5.3933464071483, 0], [0, 0, 15.0876]] ========================================= Step Time Energy fmax BFGS: 0 16:55:48 -271.346232 1.2055 BFGS: 1 16:55:49 -271.400861 1.1990 BFGS: 2 16:55:49 -271.546563 1.1752 BFGS: 3 16:55:49 -271.680882 1.1476 BFGS: 4 16:55:49 -271.807481 1.1174 BFGS: 5 16:55:49 -271.928246 1.0850 BFGS: 6 16:55:49 -272.044186 1.0509 BFGS: 7 16:55:49 -272.155839 1.0153 BFGS: 8 16:55:49 -272.263474 0.9785 BFGS: 9 16:55:49 -272.367195 0.9404 BFGS: 10 16:55:49 -272.467008 0.9014 BFGS: 11 16:55:49 -272.562851 0.8613 BFGS: 12 16:55:49 -272.654624 0.8204 BFGS: 13 16:55:50 -272.742202 0.7786 BFGS: 14 16:55:50 -272.825445 0.7360 BFGS: 15 16:55:50 -272.904206 0.6926 BFGS: 16 16:55:50 -272.978336 0.6485 BFGS: 17 16:55:50 -273.047688 0.6037 BFGS: 18 16:55:50 -273.112117 0.5582 BFGS: 19 16:55:50 -273.171483 0.5120 BFGS: 20 16:55:50 -273.225650 0.4651 BFGS: 21 16:55:50 -273.274490 0.4176 BFGS: 22 16:55:50 -273.317879 0.3694 BFGS: 23 16:55:50 -273.355699 0.3206 BFGS: 24 16:55:50 -273.387838 0.2712 BFGS: 25 16:55:50 -273.414189 0.2211 BFGS: 26 16:55:51 -273.434653 0.1704 BFGS: 27 16:55:51 -273.449139 0.1191 BFGS: 28 16:55:51 -273.457577 0.0673 BFGS: 29 16:55:51 -273.460019 0.0994 BFGS: 30 16:55:51 -273.460218 0.0999 BFGS: 31 16:55:51 -273.462779 0.0930 BFGS: 32 16:55:51 -273.463606 0.0832 BFGS: 33 16:55:51 -273.465631 0.0654 BFGS: 34 16:55:51 -273.467902 0.0567 BFGS: 35 16:55:51 -273.470279 0.0344 BFGS: 36 16:55:51 -273.471262 0.0391 BFGS: 37 16:55:51 -273.471518 0.0309 BFGS: 38 16:55:51 -273.471614 0.0204 BFGS: 39 16:55:51 -273.471688 0.0070 BFGS: 40 16:55:51 -273.471713 0.0018 BFGS: 41 16:55:51 -273.471716 0.0005 BFGS: 42 16:55:51 -273.471717 0.0001 BFGS: 43 16:55:51 -273.471717 0.0000 BFGS: 44 16:55:51 -273.471717 0.0000 BFGS: 45 16:55:51 -273.471717 0.0000 BFGS: 46 16:55:52 -273.471717 0.0000 BFGS: 47 16:55:52 -273.471717 0.0000 BFGS: 48 16:55:52 -273.471717 0.0000 Minimization converged after 48 steps. Maximum force component: 4.186790793896853e-09 eV/Angstrom Maximum stress component: 3.4917266263118094e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.05043393e-32 4.87871403e-33 1.06915273e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.70517614e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.21642726e-17 0.00000000e+00 2.46079945e-01] [3.42716769e-17 8.23401978e-17 7.53920055e-01] [6.66666667e-01 3.33333333e-01 5.79413279e-01] [6.66666667e-01 3.33333333e-01 8.72533880e-02] [3.33333333e-01 6.66666667e-01 9.12746612e-01] [3.33333333e-01 6.66666667e-01 4.20586721e-01] [8.31399054e-01 1.68600946e-01 4.18765852e-01] [8.31399054e-01 6.62798108e-01 4.18765852e-01] [3.37201892e-01 1.68600946e-01 4.18765852e-01] [1.68600946e-01 8.31399054e-01 5.81234148e-01] [6.62798108e-01 8.31399054e-01 5.81234148e-01] [1.68600946e-01 3.37201892e-01 5.81234148e-01] [4.98065720e-01 5.01934280e-01 7.52099185e-01] [4.98065720e-01 9.96131441e-01 7.52099185e-01] [3.86855903e-03 5.01934280e-01 7.52099185e-01] [8.35267613e-01 1.64732387e-01 9.14567482e-01] [3.29464774e-01 1.64732387e-01 9.14567482e-01] [8.35267613e-01 6.70535226e-01 9.14567482e-01] [1.64732387e-01 8.35267613e-01 8.54325182e-02] [1.64732387e-01 3.29464774e-01 8.54325182e-02] [6.70535226e-01 8.35267613e-01 8.54325182e-02] [5.01934280e-01 4.98065720e-01 2.47900815e-01] [9.96131441e-01 4.98065720e-01 2.47900815e-01] [5.01934280e-01 3.86855903e-03 2.47900815e-01]] cellpar = Cell([[5.992821833200888, 1.1454586725491493e-17, -1.4125504061828742e-16], [-2.996410916600443, 5.189935947905991, -2.650504470466465e-16], [-7.636587678178997e-16, -9.2233412766489e-16, 14.87122804581379]]) forces = [[-4.07888912e-47 -4.92641320e-47 7.94308830e-31] [ 1.67339041e-47 2.02109260e-47 -3.25870289e-31] [-4.18347602e-47 -5.05273149e-47 8.14675723e-31] [-2.30091181e-47 -2.77900232e-47 4.48071648e-31] [-1.67339041e-47 -2.02109260e-47 3.25870289e-31] [-1.67339041e-47 -2.02109260e-47 3.25870289e-31] [ 1.31319524e-31 1.13726044e-31 6.51740579e-31] [-7.87917143e-31 -5.20333275e-47 8.14675723e-31] [-6.23767738e-31 -1.13726044e-31 2.20582910e-47] [-2.62639048e-31 9.60345878e-48 -1.62935145e-31] [ 3.93958571e-31 5.68630218e-31 -8.14675723e-31] [-9.84896428e-32 1.70589065e-31 -7.33208151e-31] [-6.56597619e-32 1.13726044e-31 6.51740579e-31] [-7.87917143e-31 -4.19278645e-47 6.51740579e-31] [-5.25278095e-31 -1.00400841e-48 1.23811755e-47] [ 5.95665358e-26 7.19425293e-26 -1.15996607e-09] [-5.95663389e-26 -7.19427567e-26 1.15996607e-09] [ 5.95663389e-26 7.19423018e-26 -1.15996607e-09] [-5.95665687e-26 -7.19426999e-26 1.15996607e-09] [ 5.95667000e-26 7.19422450e-26 -1.15996607e-09] [-5.95662404e-26 -7.19426999e-26 1.15996607e-09] [ 3.62586719e-09 -2.09339540e-09 3.66441957e-09] [ 1.09164976e-24 4.18679079e-09 3.66441957e-09] [-3.62586719e-09 -2.09339540e-09 3.66441957e-09] [-3.62586719e-09 2.09339540e-09 -3.66441957e-09] [ 3.62586719e-09 2.09339540e-09 -3.66441957e-09] [-3.68237825e-25 -4.18679079e-09 -3.66441957e-09] [ 3.62586719e-09 -2.09339540e-09 3.66441957e-09] [-4.53524811e-26 4.18679079e-09 3.66441957e-09] [-3.62586719e-09 -2.09339540e-09 3.66441957e-09] [-3.62586719e-09 2.09339540e-09 -3.66441957e-09] [ 3.62586719e-09 2.09339540e-09 -3.66441957e-09] [-1.09164976e-24 -4.18679079e-09 -3.66441957e-09] [ 3.62586719e-09 -2.09339540e-09 3.66441957e-09] [ 4.72006504e-25 4.18679079e-09 3.66441957e-09] [-3.62586719e-09 -2.09339540e-09 3.66441957e-09] [-3.62586719e-09 2.09339540e-09 -3.66441957e-09] [ 3.62586719e-09 2.09339540e-09 -3.66441957e-09] [-4.72006504e-25 -4.18679079e-09 -3.66441957e-09]] stress = [-2.05856521e-11 -2.05856521e-11 3.49172663e-11 2.07411000e-25 7.12751338e-26 8.01939727e-27] energy per atom = -7.01209529751998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0