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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 12:50:14 -331.878432 1.245816 BFGS: 1 12:50:15 -331.946179 1.228194 BFGS: 2 12:50:16 -332.127467 1.183891 BFGS: 3 12:50:16 -332.300204 1.143031 BFGS: 4 12:50:17 -332.466971 1.104688 BFGS: 5 12:50:18 -332.629098 1.068247 BFGS: 6 12:50:18 -332.787276 1.033274 BFGS: 7 12:50:19 -332.941849 0.999449 BFGS: 8 12:50:19 -333.092954 0.966523 BFGS: 9 12:50:20 -333.240609 0.934300 BFGS: 10 12:50:21 -333.384756 0.902619 BFGS: 11 12:50:21 -333.525294 0.871345 BFGS: 12 12:50:22 -333.662093 0.840364 BFGS: 13 12:50:23 -333.795014 0.809581 BFGS: 14 12:50:23 -333.923908 0.778912 BFGS: 15 12:50:24 -334.048632 0.748285 BFGS: 16 12:50:24 -334.169040 0.717640 BFGS: 17 12:50:25 -334.284996 0.686922 BFGS: 18 12:50:26 -334.396369 0.656086 BFGS: 19 12:50:26 -334.503034 0.625092 BFGS: 20 12:50:27 -334.604872 0.593904 BFGS: 21 12:50:28 -334.701773 0.562492 BFGS: 22 12:50:28 -334.793628 0.530831 BFGS: 23 12:50:29 -334.880337 0.498897 BFGS: 24 12:50:29 -334.961804 0.466669 BFGS: 25 12:50:30 -335.037934 0.434130 BFGS: 26 12:50:31 -335.108638 0.401264 BFGS: 27 12:50:31 -335.173830 0.368057 BFGS: 28 12:50:32 -335.233424 0.334496 BFGS: 29 12:50:32 -335.287338 0.300569 BFGS: 30 12:50:33 -335.335492 0.266266 BFGS: 31 12:50:34 -335.377805 0.231578 BFGS: 32 12:50:34 -335.414200 0.196494 BFGS: 33 12:50:35 -335.444597 0.161008 BFGS: 34 12:50:36 -335.468922 0.125109 BFGS: 35 12:50:36 -335.487097 0.088790 BFGS: 36 12:50:37 -335.499048 0.052039 BFGS: 37 12:50:37 -335.504700 0.014841 BFGS: 38 12:50:38 -335.505182 0.000699 BFGS: 39 12:50:39 -335.505182 0.000526 BFGS: 40 12:50:39 -335.505182 0.000216 BFGS: 41 12:50:40 -335.505182 0.000061 BFGS: 42 12:50:40 -335.505182 0.000008 BFGS: 43 12:50:41 -335.505182 0.000002 BFGS: 44 12:50:41 -335.505182 0.000000 BFGS: 45 12:50:42 -335.505182 0.000000 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