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 16:39:45 -271.346232 1.205466 BFGS: 1 16:39:46 -271.400861 1.199021 BFGS: 2 16:39:46 -271.546563 1.175182 BFGS: 3 16:39:46 -271.680882 1.147646 BFGS: 4 16:39:46 -271.807481 1.117398 BFGS: 5 16:39:46 -271.928246 1.085031 BFGS: 6 16:39:47 -272.044186 1.050926 BFGS: 7 16:39:47 -272.155839 1.015344 BFGS: 8 16:39:47 -272.263474 0.978471 BFGS: 9 16:39:47 -272.367195 0.940444 BFGS: 10 16:39:48 -272.467008 0.901369 BFGS: 11 16:39:48 -272.562851 0.861326 BFGS: 12 16:39:48 -272.654624 0.820383 BFGS: 13 16:39:48 -272.742202 0.778590 BFGS: 14 16:39:49 -272.825445 0.735992 BFGS: 15 16:39:49 -272.904206 0.692625 BFGS: 16 16:39:49 -272.978336 0.648517 BFGS: 17 16:39:49 -273.047688 0.603692 BFGS: 18 16:39:50 -273.112117 0.558172 BFGS: 19 16:39:50 -273.171483 0.511973 BFGS: 20 16:39:50 -273.225650 0.465107 BFGS: 21 16:39:50 -273.274490 0.417588 BFGS: 22 16:39:51 -273.317879 0.369423 BFGS: 23 16:39:51 -273.355699 0.320619 BFGS: 24 16:39:51 -273.387838 0.271181 BFGS: 25 16:39:51 -273.414189 0.221113 BFGS: 26 16:39:51 -273.434653 0.170417 BFGS: 27 16:39:51 -273.449139 0.119092 BFGS: 28 16:39:51 -273.457577 0.067332 BFGS: 29 16:39:51 -273.460019 0.099379 BFGS: 30 16:39:51 -273.460218 0.099858 BFGS: 31 16:39:52 -273.462779 0.092995 BFGS: 32 16:39:52 -273.463606 0.083220 BFGS: 33 16:39:52 -273.465631 0.065413 BFGS: 34 16:39:52 -273.467902 0.056689 BFGS: 35 16:39:52 -273.470279 0.034370 BFGS: 36 16:39:52 -273.471262 0.039105 BFGS: 37 16:39:52 -273.471518 0.030916 BFGS: 38 16:39:53 -273.471614 0.020358 BFGS: 39 16:39:53 -273.471688 0.007006 BFGS: 40 16:39:53 -273.471713 0.001769 BFGS: 41 16:39:54 -273.471716 0.000480 BFGS: 42 16:39:54 -273.471717 0.000078 BFGS: 43 16:39:55 -273.471717 0.000003 BFGS: 44 16:39:55 -273.471717 0.000000 BFGS: 45 16:39:55 -273.471717 0.000000 BFGS: 46 16:39:56 -273.471717 0.000000 BFGS: 47 16:39:56 -273.471717 0.000000 BFGS: 48 16:39:57 -273.471717 0.000000 Minimization converged after 48 steps. Maximum force component: 4.186789998818427e-09 eV/Angstrom Maximum stress component: 3.491785290252601e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [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] [4.81672899e-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([[5.992821833200884, 3.1726837763107726e-17, -1.412550406182781e-16], [-2.996410916600441, 5.189935947905989, -2.6505044704662656e-16], [-7.636587678178718e-16, -9.223341276648088e-16, 14.871228045813796]]) forces = [[-6.56597619e-32 1.13726044e-31 -2.28109203e-30] [ 1.31319524e-31 2.09061499e-47 -3.25870289e-31] [ 1.17137329e-46 1.41476482e-46 -2.28109203e-30] [ 5.85686643e-47 7.07382409e-47 -1.14054601e-30] [-1.31319524e-31 -2.27452087e-31 -1.62935145e-30] [ 5.85686643e-47 7.07382409e-47 -1.14054601e-30] [-7.87917143e-31 1.36471252e-30 -6.96959785e-47] [-9.84896428e-31 -1.02353439e-30 4.23631376e-30] [-4.59618333e-31 -1.13726044e-31 3.25870289e-31] [ 3.34678082e-47 4.04218519e-47 -6.51740579e-31] [ 3.15166857e-30 -4.39474033e-47 9.77610868e-31] [ 9.84896428e-31 -7.96082305e-31 1.85338727e-30] [-7.87917143e-31 1.36471252e-30 -6.96959785e-47] [-1.05055619e-30 -9.09808349e-31 4.23631376e-30] [-5.25278095e-31 -2.29918217e-47 3.25870289e-31] [ 5.95665199e-26 7.19411865e-26 -1.15996001e-09] [-5.95663885e-26 -7.19420963e-26 1.15996001e-09] [ 5.95666840e-26 7.19416414e-26 -1.15996001e-09] [-5.95663229e-26 -7.19416414e-26 1.15996001e-09] [ 5.95665855e-26 7.19415276e-26 -1.15996001e-09] [-5.95663885e-26 -7.19418688e-26 1.15996001e-09] [ 3.62586650e-09 -2.09339500e-09 3.66441326e-09] [ 6.81968162e-25 4.18679000e-09 3.66441326e-09] [-3.62586650e-09 -2.09339500e-09 3.66441326e-09] [-3.62586650e-09 2.09339500e-09 -3.66441326e-09] [ 3.62586650e-09 2.09339500e-09 -3.66441326e-09] [-6.23249077e-26 -4.18679000e-09 -3.66441326e-09] [ 3.62586650e-09 -2.09339500e-09 3.66441326e-09] [-2.47496719e-25 4.18679000e-09 3.66441326e-09] [-3.62586650e-09 -2.09339500e-09 3.66441326e-09] [-3.62586650e-09 2.09339500e-09 -3.66441326e-09] [ 3.62586650e-09 2.09339500e-09 -3.66441326e-09] [-1.09555847e-24 -4.18679000e-09 -3.66441326e-09] [ 3.62586650e-09 -2.09339500e-09 3.66441326e-09] [ 7.85736841e-25 4.18679000e-09 3.66441326e-09] [-3.62586650e-09 -2.09339500e-09 3.66441326e-09] [-3.62586650e-09 2.09339500e-09 -3.66441326e-09] [ 3.62586650e-09 2.09339500e-09 -3.66441326e-09] [-6.23249077e-26 -4.18679000e-09 -3.66441326e-09]] stress = [-2.05868100e-11 -2.05868100e-11 3.49178529e-11 2.07414444e-25 7.12763053e-26 -2.14058734e-27] energy per atom = -7.012095297519968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0