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_TiSiC__MO_751442731010_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 12:11:21 -271.346232 1.205466 BFGS: 1 12:11:22 -271.400861 1.199021 BFGS: 2 12:11:22 -271.546563 1.175182 BFGS: 3 12:11:22 -271.680882 1.147646 BFGS: 4 12:11:22 -271.807481 1.117398 BFGS: 5 12:11:23 -271.928246 1.085031 BFGS: 6 12:11:23 -272.044186 1.050926 BFGS: 7 12:11:23 -272.155839 1.015344 BFGS: 8 12:11:24 -272.263474 0.978471 BFGS: 9 12:11:24 -272.367195 0.940444 BFGS: 10 12:11:24 -272.467008 0.901369 BFGS: 11 12:11:24 -272.562851 0.861326 BFGS: 12 12:11:25 -272.654624 0.820383 BFGS: 13 12:11:25 -272.742202 0.778590 BFGS: 14 12:11:25 -272.825445 0.735992 BFGS: 15 12:11:25 -272.904206 0.692625 BFGS: 16 12:11:26 -272.978336 0.648517 BFGS: 17 12:11:26 -273.047688 0.603692 BFGS: 18 12:11:26 -273.112117 0.558172 BFGS: 19 12:11:27 -273.171483 0.511973 BFGS: 20 12:11:27 -273.225650 0.465107 BFGS: 21 12:11:27 -273.274490 0.417588 BFGS: 22 12:11:28 -273.317879 0.369423 BFGS: 23 12:11:28 -273.355699 0.320619 BFGS: 24 12:11:28 -273.387838 0.271181 BFGS: 25 12:11:28 -273.414189 0.221113 BFGS: 26 12:11:29 -273.434653 0.170417 BFGS: 27 12:11:29 -273.449139 0.119092 BFGS: 28 12:11:30 -273.457577 0.067332 BFGS: 29 12:11:30 -273.460019 0.099379 BFGS: 30 12:11:30 -273.460218 0.099858 BFGS: 31 12:11:31 -273.462779 0.092995 BFGS: 32 12:11:31 -273.463606 0.083220 BFGS: 33 12:11:31 -273.465631 0.065413 BFGS: 34 12:11:32 -273.467902 0.056689 BFGS: 35 12:11:32 -273.470279 0.034370 BFGS: 36 12:11:32 -273.471262 0.039105 BFGS: 37 12:11:33 -273.471518 0.030916 BFGS: 38 12:11:33 -273.471614 0.020358 BFGS: 39 12:11:33 -273.471688 0.007006 BFGS: 40 12:11:34 -273.471713 0.001769 BFGS: 41 12:11:34 -273.471716 0.000480 BFGS: 42 12:11:35 -273.471717 0.000078 BFGS: 43 12:11:35 -273.471717 0.000003 BFGS: 44 12:11:36 -273.471717 0.000000 BFGS: 45 12:11:36 -273.471717 0.000000 BFGS: 46 12:11:36 -273.471717 0.000000 BFGS: 47 12:11:37 -273.471717 0.000000 BFGS: 48 12:11:37 -273.471717 0.000000 Minimization converged after 48 steps. Maximum force component: 4.186782913441614e-09 eV/Angstrom Maximum stress component: 3.491596624714719e-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 1.19835641e-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([[5.992821833200884, 1.0240939081625581e-17, -1.4125504061829178e-16], [-2.996410916600441, 5.189935947905989, -2.6505044704666053e-16], [-7.63658767817916e-16, -9.22334127664938e-16, 14.871228045813783]]) forces = [[ 2.35466090e-47 2.27452087e-31 4.88805434e-31] [ 1.96979286e-31 1.13726044e-31 -1.19985859e-47] [ 1.31319524e-31 2.27452087e-31 6.51740579e-31] [-3.93958571e-31 -2.27452087e-31 -9.77610868e-31] [-6.56597619e-32 -3.41178131e-31 -2.60696232e-30] [-3.93958571e-31 -2.27452087e-31 -9.77610868e-31] [-5.25278095e-31 9.09808349e-31 -3.25870289e-30] [-6.56597619e-31 2.27452087e-31 -6.51740579e-31] [ 1.01772631e-30 -3.41178131e-31 5.21392463e-30] [ 1.05055619e-30 -9.09808349e-31 -8.14675723e-31] [ 8.36695204e-48 1.01054630e-47 -1.62935145e-31] [ 6.56597619e-32 -1.13726044e-31 -6.02860035e-30] [-5.25278095e-31 9.09808349e-31 -3.25870289e-30] [-5.25278095e-31 3.95242212e-47 -6.51740579e-31] [ 1.05055619e-30 -3.21579554e-46 5.21392463e-30] [ 5.95662322e-26 7.19425763e-26 -1.15996591e-09] [-5.95658382e-26 -7.19430312e-26 1.15996591e-09] [ 5.95662322e-26 7.19423488e-26 -1.15996591e-09] [-5.95662978e-26 -7.19424626e-26 1.15996591e-09] [ 5.95663635e-26 7.19423488e-26 -1.15996591e-09] [-5.95664620e-26 -7.19424057e-26 1.15996591e-09] [ 3.62586036e-09 -2.09339146e-09 3.66440293e-09] [ 8.92994902e-25 4.18678291e-09 3.66440293e-09] [-3.62586036e-09 -2.09339146e-09 3.66440293e-09] [-3.62586036e-09 2.09339146e-09 -3.66440293e-09] [ 3.62586036e-09 2.09339146e-09 -3.66440293e-09] [-8.92994902e-25 -4.18678291e-09 -3.66440293e-09] [ 3.62586036e-09 -2.09339146e-09 3.66440293e-09] [ 1.20281653e-24 4.18678291e-09 3.66440293e-09] [-3.62586036e-09 -2.09339146e-09 3.66440293e-09] [-3.62586036e-09 2.09339146e-09 -3.66440293e-09] [ 3.62586036e-09 2.09339146e-09 -3.66440293e-09] [-7.89226222e-25 -4.18678291e-09 -3.66440293e-09] [ 3.62586036e-09 -2.09339146e-09 3.66440293e-09] [ 8.92994902e-25 4.18678291e-09 3.66440293e-09] [-3.62586036e-09 -2.09339146e-09 3.66440293e-09] [-3.62586036e-09 2.09339146e-09 -3.66440293e-09] [ 3.62586036e-09 2.09339146e-09 -3.66440293e-09] [-1.30658521e-24 -4.18678291e-09 -3.66440293e-09]] stress = [-2.05871989e-11 -2.05871989e-11 3.49159662e-11 2.07403148e-25 7.12723849e-26 -2.56396999e-27] energy per atom = -7.012095297519967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0