element(s): ['C', 'Ti'] AFLOW prototype label: AB2_cF48_227_c_e Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7654', '0.75532897'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Ti'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.88032897 0.88032897 0.88032897]] spacegroup = 227 cell = [[8.7654, 0, 0], [0, 8.7654, 0], [0, 0, 8.7654]] ========================================= Step Time Energy fmax BFGS: 0 17:19:24 -331.878432 1.2458 BFGS: 1 17:19:24 -331.946179 1.2282 BFGS: 2 17:19:24 -332.127467 1.1839 BFGS: 3 17:19:24 -332.300204 1.1430 BFGS: 4 17:19:25 -332.466971 1.1047 BFGS: 5 17:19:25 -332.629098 1.0682 BFGS: 6 17:19:25 -332.787276 1.0333 BFGS: 7 17:19:25 -332.941849 0.9994 BFGS: 8 17:19:25 -333.092954 0.9665 BFGS: 9 17:19:25 -333.240609 0.9343 BFGS: 10 17:19:25 -333.384756 0.9026 BFGS: 11 17:19:25 -333.525294 0.8713 BFGS: 12 17:19:26 -333.662093 0.8404 BFGS: 13 17:19:26 -333.795014 0.8096 BFGS: 14 17:19:26 -333.923908 0.7789 BFGS: 15 17:19:26 -334.048632 0.7483 BFGS: 16 17:19:26 -334.169040 0.7176 BFGS: 17 17:19:26 -334.284996 0.6869 BFGS: 18 17:19:26 -334.396369 0.6561 BFGS: 19 17:19:26 -334.503034 0.6251 BFGS: 20 17:19:26 -334.604872 0.5939 BFGS: 21 17:19:27 -334.701773 0.5625 BFGS: 22 17:19:27 -334.793628 0.5308 BFGS: 23 17:19:27 -334.880337 0.4989 BFGS: 24 17:19:27 -334.961804 0.4667 BFGS: 25 17:19:27 -335.037934 0.4341 BFGS: 26 17:19:27 -335.108638 0.4013 BFGS: 27 17:19:27 -335.173830 0.3681 BFGS: 28 17:19:27 -335.233424 0.3345 BFGS: 29 17:19:27 -335.287338 0.3006 BFGS: 30 17:19:27 -335.335492 0.2663 BFGS: 31 17:19:28 -335.377805 0.2316 BFGS: 32 17:19:28 -335.414200 0.1965 BFGS: 33 17:19:28 -335.444597 0.1610 BFGS: 34 17:19:28 -335.468922 0.1251 BFGS: 35 17:19:28 -335.487097 0.0888 BFGS: 36 17:19:28 -335.499048 0.0520 BFGS: 37 17:19:28 -335.504700 0.0148 BFGS: 38 17:19:28 -335.505182 0.0007 BFGS: 39 17:19:28 -335.505182 0.0005 BFGS: 40 17:19:29 -335.505182 0.0002 BFGS: 41 17:19:29 -335.505182 0.0001 BFGS: 42 17:19:29 -335.505182 0.0000 BFGS: 43 17:19:29 -335.505182 0.0000 BFGS: 44 17:19:29 -335.505182 0.0000 BFGS: 45 17:19:29 -335.505182 0.0000 Minimization converged after 45 steps. Maximum force component: 5.537373530962114e-10 eV/Angstrom Maximum stress component: 1.0960506949164636e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', '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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.125 0.125 0.125 ] [0.875 0.375 0.625 ] [0.375 0.625 0.875 ] [0.625 0.875 0.375 ] [0.375 0.875 0.625 ] [0.875 0.625 0.375 ] [0.625 0.375 0.875 ] [0.125 0.625 0.625 ] [0.875 0.875 0.125 ] [0.375 0.125 0.375 ] [0.375 0.375 0.125 ] [0.875 0.125 0.875 ] [0.625 0.125 0.625 ] [0.125 0.875 0.875 ] [0.125 0.375 0.375 ] [0.625 0.625 0.125 ] [0.87772227 0.87772227 0.87772227] [0.12227773 0.62227773 0.37772227] [0.62227773 0.37772227 0.12227773] [0.37772227 0.12227773 0.62227773] [0.62772227 0.12772227 0.87227773] [0.37227773 0.37227773 0.37227773] [0.12772227 0.87227773 0.62772227] [0.87227773 0.62772227 0.12772227] [0.12772227 0.62772227 0.87227773] [0.62772227 0.87227773 0.12772227] [0.87227773 0.12772227 0.62772227] [0.62227773 0.12227773 0.37772227] [0.12227773 0.37772227 0.62227773] [0.37772227 0.62227773 0.12227773] [0.87772227 0.37772227 0.37772227] [0.12227773 0.12227773 0.87772227] [0.62227773 0.87772227 0.62227773] [0.62772227 0.62772227 0.37227773] [0.37227773 0.87227773 0.87227773] [0.12772227 0.37227773 0.12772227] [0.12772227 0.12772227 0.37227773] [0.62772227 0.37227773 0.62772227] [0.62227773 0.62227773 0.87772227] [0.12227773 0.87772227 0.12227773] [0.37772227 0.87772227 0.37772227] [0.87772227 0.12227773 0.12227773] [0.87227773 0.37227773 0.87227773] [0.37227773 0.62772227 0.62772227] [0.37227773 0.12772227 0.12772227] [0.87772227 0.62227773 0.62227773] [0.37772227 0.37772227 0.87772227] [0.87227773 0.87227773 0.37227773]] cellpar = Cell([[8.429879507166826, -1.1583920100945355e-32, 5.776631890647016e-32], [2.6156428455086856e-33, 8.429879507166826, -1.514117147104863e-17], [-4.7094408778476585e-32, -1.5141171471048618e-17, 8.429879507166826]]) forces = [[ 2.07812574e-31 -2.77083432e-31 -1.90494860e-31] [ 2.77083432e-31 -1.03906287e-31 6.92708581e-32] [ 2.59765718e-32 -1.55859431e-31 2.28593832e-30] [-9.52474299e-32 2.25130289e-31 2.77083432e-31] [-4.84896007e-31 -6.92708581e-31 -1.03906287e-31] [ 3.46354291e-31 6.92708581e-32 5.54166865e-31] [-1.90494860e-31 5.19531436e-32 4.90307793e-31] [ 1.38541716e-31 -3.46354291e-31 -2.77083432e-31] [-7.61979439e-31 -5.88802294e-31 -2.25130289e-31] [-6.06120008e-31 2.77083432e-31 4.15625149e-31] [ 4.15625149e-31 -9.52474299e-32 -1.73177145e-32] [ 2.77083432e-31 6.92708581e-32 -1.14296916e-30] [ 3.11718862e-31 -2.07812574e-31 -2.07812574e-31] [-3.63672005e-31 1.90494860e-31 -1.61298275e-30] [-3.46354291e-32 1.34212288e-31 7.27344010e-31] [ 4.84896007e-31 -3.11718862e-31 -3.03060004e-31] [-5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 5.53737353e-10] [-5.53737353e-10 5.53737353e-10 5.53737353e-10] [-5.53737353e-10 -5.53737353e-10 5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 5.53737353e-10] [-5.53737353e-10 5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [-5.53737353e-10 -5.53737353e-10 5.53737353e-10] [-5.53737353e-10 5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 5.53737353e-10] [-5.53737353e-10 5.53737353e-10 5.53737353e-10] [-5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 5.53737353e-10] [-5.53737353e-10 -5.53737353e-10 5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 5.53737353e-10] [-5.53737353e-10 5.53737353e-10 -5.53737353e-10] [-5.53737353e-10 -5.53737353e-10 5.53737353e-10] [-5.53737353e-10 5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 5.53737353e-10] [-5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [-5.53737353e-10 5.53737353e-10 5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [-5.53737353e-10 5.53737353e-10 5.53737353e-10] [-5.53737353e-10 -5.53737353e-10 -5.53737353e-10] [ 5.53737353e-10 5.53737353e-10 5.53737353e-10]] stress = [-1.09605069e-10 -1.09605069e-10 -1.09605069e-10 1.21886996e-26 9.34295407e-58 -2.74587296e-59] energy per atom = -6.9896912984377595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0