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_PlummerTucker_2019_TiAlC__MO_736419017411_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 15:41:26 -271.346232 1.205466 BFGS: 1 15:41:27 -271.400861 1.199021 BFGS: 2 15:41:27 -271.546563 1.175182 BFGS: 3 15:41:27 -271.680882 1.147646 BFGS: 4 15:41:27 -271.807481 1.117398 BFGS: 5 15:41:27 -271.928246 1.085031 BFGS: 6 15:41:27 -272.044186 1.050926 BFGS: 7 15:41:27 -272.155839 1.015344 BFGS: 8 15:41:27 -272.263474 0.978471 BFGS: 9 15:41:27 -272.367195 0.940444 BFGS: 10 15:41:27 -272.467008 0.901369 BFGS: 11 15:41:27 -272.562851 0.861326 BFGS: 12 15:41:27 -272.654624 0.820383 BFGS: 13 15:41:27 -272.742202 0.778590 BFGS: 14 15:41:27 -272.825445 0.735992 BFGS: 15 15:41:27 -272.904206 0.692625 BFGS: 16 15:41:27 -272.978336 0.648517 BFGS: 17 15:41:27 -273.047688 0.603692 BFGS: 18 15:41:27 -273.112117 0.558172 BFGS: 19 15:41:27 -273.171483 0.511973 BFGS: 20 15:41:27 -273.225650 0.465107 BFGS: 21 15:41:27 -273.274490 0.417588 BFGS: 22 15:41:27 -273.317879 0.369423 BFGS: 23 15:41:27 -273.355699 0.320619 BFGS: 24 15:41:27 -273.387838 0.271181 BFGS: 25 15:41:27 -273.414189 0.221113 BFGS: 26 15:41:27 -273.434653 0.170417 BFGS: 27 15:41:27 -273.449139 0.119092 BFGS: 28 15:41:27 -273.457577 0.067332 BFGS: 29 15:41:27 -273.460019 0.099379 BFGS: 30 15:41:27 -273.460218 0.099858 BFGS: 31 15:41:27 -273.462779 0.092995 BFGS: 32 15:41:27 -273.463606 0.083220 BFGS: 33 15:41:27 -273.465631 0.065413 BFGS: 34 15:41:27 -273.467902 0.056689 BFGS: 35 15:41:27 -273.470279 0.034370 BFGS: 36 15:41:27 -273.471262 0.039105 BFGS: 37 15:41:27 -273.471518 0.030916 BFGS: 38 15:41:27 -273.471614 0.020358 BFGS: 39 15:41:27 -273.471688 0.007006 BFGS: 40 15:41:27 -273.471713 0.001769 BFGS: 41 15:41:27 -273.471716 0.000480 BFGS: 42 15:41:27 -273.471717 0.000078 BFGS: 43 15:41:27 -273.471717 0.000003 BFGS: 44 15:41:27 -273.471717 0.000000 BFGS: 45 15:41:27 -273.471717 0.000000 BFGS: 46 15:41:27 -273.471717 0.000000 BFGS: 47 15:41:27 -273.471717 0.000000 BFGS: 48 15:41:27 -273.471717 0.000000 Minimization converged after 48 steps. Maximum force component: 4.186775548440815e-09 eV/Angstrom Maximum stress component: 3.491559179646131e-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 3.41620637e-34 6.84775091e-33] [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] [4.07569376e-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([[5.992821833200885, 3.106230814455854e-17, -1.4125504061828687e-16], [-2.996410916600442, 5.189935947905987, -2.650504470466407e-16], [-7.636587678178893e-16, -9.223341276648607e-16, 14.87122804581379]]) forces = [[-1.67339041e-47 -2.02109260e-47 3.25870289e-31] [-1.67339041e-47 -2.02109260e-47 3.25870289e-31] [-1.67339041e-47 -2.02109260e-47 3.25870289e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.56597619e-32 -2.05512571e-47 3.25870289e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.93958571e-31 2.27452087e-31 -1.95522174e-30] [-2.62639048e-31 -4.54904174e-31 3.56131683e-47] [-6.56597619e-31 6.82356262e-31 8.47262752e-30] [-1.31319524e-31 2.27452087e-31 -4.23631376e-30] [ 1.96979286e-31 -6.05306786e-46 9.77610868e-30] [ 9.19236666e-31 -4.54904174e-31 -5.37685977e-30] [ 2.62639048e-31 4.54904174e-31 -1.95522174e-30] [-2.62639048e-31 -4.54904174e-31 3.56131683e-47] [-6.56597619e-31 6.82356262e-31 8.47262752e-30] [ 5.95660769e-26 7.19414924e-26 -1.15995394e-09] [-5.95658471e-26 -7.19411513e-26 1.15995394e-09] [ 5.95660769e-26 7.19417199e-26 -1.15995394e-09] [-5.95658635e-26 -7.19412650e-26 1.15995394e-09] [ 5.95656173e-26 7.19416062e-26 -1.15995394e-09] [-5.95664052e-26 -7.19411513e-26 1.15995394e-09] [ 3.62585398e-09 -2.09338777e-09 3.66439608e-09] [ 1.57699331e-24 4.18677555e-09 3.66439608e-09] [-3.62585398e-09 -2.09338777e-09 3.66439608e-09] [-3.62585398e-09 2.09338777e-09 -3.66439608e-09] [ 3.62585398e-09 2.09338777e-09 -3.66439608e-09] [-2.64007646e-26 -4.18677555e-09 -3.66439608e-09] [ 3.62585398e-09 -2.09338777e-09 3.66439608e-09] [ 3.36222392e-25 4.18677555e-09 3.66439608e-09] [-3.62585398e-09 -2.09338777e-09 3.66439608e-09] [-3.62585398e-09 2.09338777e-09 -3.66439608e-09] [ 3.62585398e-09 2.09338777e-09 -3.66439608e-09] [-1.47322463e-24 -4.18677555e-09 -3.66439608e-09] [ 3.62585398e-09 -2.09338777e-09 3.66439608e-09] [ 8.52096967e-25 4.18677555e-09 3.66439608e-09] [-3.62585398e-09 -2.09338777e-09 3.66439608e-09] [-3.62585398e-09 2.09338777e-09 -3.66439608e-09] [ 3.62585398e-09 2.09338777e-09 -3.66439608e-09] [-1.26568727e-24 -4.18677555e-09 -3.66439608e-09]] stress = [-2.05874120e-11 -2.05874120e-11 3.49155918e-11 2.07400892e-25 7.12715904e-26 -2.76344327e-28] energy per atom = -7.012095297519975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0