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_TiSiC__MO_751442731010_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 13:03:56 -331.878432 1.245816 BFGS: 1 13:03:57 -331.946179 1.228194 BFGS: 2 13:03:57 -332.127467 1.183891 BFGS: 3 13:03:57 -332.300204 1.143031 BFGS: 4 13:03:57 -332.466971 1.104688 BFGS: 5 13:03:57 -332.629098 1.068247 BFGS: 6 13:03:57 -332.787276 1.033274 BFGS: 7 13:03:57 -332.941849 0.999449 BFGS: 8 13:03:57 -333.092954 0.966523 BFGS: 9 13:03:57 -333.240609 0.934300 BFGS: 10 13:03:57 -333.384756 0.902619 BFGS: 11 13:03:57 -333.525294 0.871345 BFGS: 12 13:03:57 -333.662093 0.840364 BFGS: 13 13:03:57 -333.795014 0.809581 BFGS: 14 13:03:57 -333.923908 0.778912 BFGS: 15 13:03:57 -334.048632 0.748285 BFGS: 16 13:03:57 -334.169040 0.717640 BFGS: 17 13:03:57 -334.284996 0.686922 BFGS: 18 13:03:57 -334.396369 0.656086 BFGS: 19 13:03:57 -334.503034 0.625092 BFGS: 20 13:03:57 -334.604872 0.593904 BFGS: 21 13:03:57 -334.701773 0.562492 BFGS: 22 13:03:58 -334.793628 0.530831 BFGS: 23 13:03:58 -334.880337 0.498897 BFGS: 24 13:03:58 -334.961804 0.466669 BFGS: 25 13:03:58 -335.037934 0.434130 BFGS: 26 13:03:58 -335.108638 0.401264 BFGS: 27 13:03:58 -335.173830 0.368057 BFGS: 28 13:03:58 -335.233424 0.334496 BFGS: 29 13:03:58 -335.287338 0.300569 BFGS: 30 13:03:58 -335.335492 0.266266 BFGS: 31 13:03:58 -335.377805 0.231578 BFGS: 32 13:03:58 -335.414200 0.196494 BFGS: 33 13:03:58 -335.444597 0.161008 BFGS: 34 13:03:58 -335.468922 0.125109 BFGS: 35 13:03:58 -335.487097 0.088790 BFGS: 36 13:03:58 -335.499048 0.052039 BFGS: 37 13:03:58 -335.504700 0.014841 BFGS: 38 13:03:58 -335.505182 0.000699 BFGS: 39 13:03:58 -335.505182 0.000526 BFGS: 40 13:03:58 -335.505182 0.000216 BFGS: 41 13:03:58 -335.505182 0.000061 BFGS: 42 13:03:58 -335.505182 0.000008 BFGS: 43 13:03:58 -335.505182 0.000002 BFGS: 44 13:03:58 -335.505182 0.000000 BFGS: 45 13:03:58 -335.505182 0.000000 Minimization converged after 45 steps. Maximum force component: 5.537325366121985e-10 eV/Angstrom Maximum stress component: 1.096036009353634e-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([[8.429879507166829, -6.728339864879147e-34, -1.3803955536330573e-33], [3.1551879981651463e-32, 8.429879507166829, 2.5533225152037594e-17], [8.227324193260582e-33, 2.553322515203756e-17, 8.429879507166829]]) forces = [[ 1.03906287e-31 2.62267749e-49 8.65885726e-32] [-1.73177145e-31 1.03906287e-31 -2.42448003e-31] [ 1.29295356e-64 -1.73177145e-31 7.96614868e-31] [ 1.29882859e-32 6.92708581e-32 2.77083432e-31] [ 9.58719737e-64 2.65177504e-31 -3.46354291e-32] [ 6.92708581e-32 -3.46354291e-32 -6.92708581e-32] [-1.99153717e-31 -5.54166865e-31 1.03906287e-31] [-1.35212800e-64 -4.19628398e-49 -1.38541716e-31] [-3.46354291e-32 1.73177145e-32 1.90494860e-31] [ 1.38541716e-31 2.07812574e-31 -8.31250297e-31] [-6.92708581e-32 1.73177145e-31 -6.92708581e-32] [-3.12934820e-64 -1.55859431e-31 2.77083432e-31] [ 2.42369698e-64 6.92708581e-32 -1.73177145e-32] [ 8.22591440e-32 -2.94401147e-31 -1.73177145e-31] [ 1.21224002e-31 1.38541716e-31 6.92708581e-32] [ 8.65885726e-33 3.46354291e-32 -3.63672005e-31] [-5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 5.53732537e-10] [-5.53732537e-10 5.53732537e-10 5.53732537e-10] [-5.53732537e-10 -5.53732537e-10 5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 5.53732537e-10] [-5.53732537e-10 5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [-5.53732537e-10 -5.53732537e-10 5.53732537e-10] [-5.53732537e-10 5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 5.53732537e-10] [-5.53732537e-10 5.53732537e-10 5.53732537e-10] [-5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 5.53732537e-10] [-5.53732537e-10 -5.53732537e-10 5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 5.53732537e-10] [-5.53732537e-10 5.53732537e-10 -5.53732537e-10] [-5.53732537e-10 -5.53732537e-10 5.53732537e-10] [-5.53732537e-10 5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 5.53732537e-10] [-5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [-5.53732537e-10 5.53732537e-10 5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [-5.53732537e-10 5.53732537e-10 5.53732537e-10] [-5.53732537e-10 -5.53732537e-10 -5.53732537e-10] [ 5.53732537e-10 5.53732537e-10 5.53732537e-10]] stress = [-1.09603601e-10 -1.09603601e-10 -1.09603601e-10 1.67558897e-26 -2.61590278e-59 -2.05983311e-58] energy per atom = -6.989691298437752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0