element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oC12_63_2c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5905', '3.8478206', '1.0027016', '0.55838833', '0.25006444', '0.89642822'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Ti'] representative atom coordinates = [[0. 0.55838833 0.25 ] [0. 0.25006444 0.25 ] [0. 0.89642822 0.25 ]] spacegroup = 63 cell = [[3.5905, 0, 0], [0, 13.8156, 0], [0, 0, 3.6002]] ========================================= Step Time Energy fmax BFGS: 0 14:05:28 -68.337926 3.907209 BFGS: 1 14:05:28 -69.086579 2.868743 BFGS: 2 14:05:28 -69.663976 1.965265 BFGS: 3 14:05:28 -70.097895 1.856466 BFGS: 4 14:05:28 -70.370688 1.960532 BFGS: 5 14:05:28 -70.528972 1.958120 BFGS: 6 14:05:28 -70.645293 1.909299 BFGS: 7 14:05:28 -70.745548 1.850068 BFGS: 8 14:05:28 -70.838347 1.768620 BFGS: 9 14:05:28 -70.926300 1.671402 BFGS: 10 14:05:28 -71.010446 1.562309 BFGS: 11 14:05:28 -71.091218 1.444036 BFGS: 12 14:05:28 -71.168850 1.329800 BFGS: 13 14:05:28 -71.245315 1.253922 BFGS: 14 14:05:28 -71.322305 1.177482 BFGS: 15 14:05:28 -71.399544 1.100203 BFGS: 16 14:05:29 -71.476660 1.021821 BFGS: 17 14:05:29 -71.553227 0.942090 BFGS: 18 14:05:29 -71.628786 0.900718 BFGS: 19 14:05:29 -71.702859 0.878862 BFGS: 20 14:05:29 -71.774967 0.848361 BFGS: 21 14:05:29 -71.844640 0.809870 BFGS: 22 14:05:29 -71.911427 0.763974 BFGS: 23 14:05:29 -71.974903 0.731003 BFGS: 24 14:05:29 -72.034678 0.721470 BFGS: 25 14:05:29 -72.090395 0.710770 BFGS: 26 14:05:29 -72.141738 0.698366 BFGS: 27 14:05:29 -72.188432 0.683576 BFGS: 28 14:05:29 -72.230247 0.665512 BFGS: 29 14:05:29 -72.266339 0.635112 BFGS: 30 14:05:29 -72.294799 0.590332 BFGS: 31 14:05:29 -72.316802 0.541942 BFGS: 32 14:05:29 -72.333738 0.488548 BFGS: 33 14:05:29 -72.347366 0.428312 BFGS: 34 14:05:29 -72.359721 0.430593 BFGS: 35 14:05:29 -72.372704 0.407709 BFGS: 36 14:05:29 -72.387592 0.340613 BFGS: 37 14:05:29 -72.404831 0.374291 BFGS: 38 14:05:29 -72.420137 0.461556 BFGS: 39 14:05:29 -72.432092 0.513918 BFGS: 40 14:05:29 -72.444619 0.534555 BFGS: 41 14:05:29 -72.459693 0.517304 BFGS: 42 14:05:29 -72.464802 0.280376 BFGS: 43 14:05:29 -72.477618 0.186842 BFGS: 44 14:05:29 -72.483123 0.102251 BFGS: 45 14:05:29 -72.484370 0.039211 BFGS: 46 14:05:29 -72.484691 0.018107 BFGS: 47 14:05:29 -72.484797 0.016336 BFGS: 48 14:05:29 -72.484861 0.009191 BFGS: 49 14:05:29 -72.484877 0.005967 BFGS: 50 14:05:29 -72.484882 0.004941 BFGS: 51 14:05:29 -72.484886 0.003109 BFGS: 52 14:05:29 -72.484888 0.001117 BFGS: 53 14:05:29 -72.484889 0.000540 BFGS: 54 14:05:29 -72.484889 0.000381 BFGS: 55 14:05:29 -72.484889 0.000273 BFGS: 56 14:05:29 -72.484889 0.000092 BFGS: 57 14:05:29 -72.484889 0.000025 BFGS: 58 14:05:29 -72.484889 0.000004 BFGS: 59 14:05:29 -72.484889 0.000000 BFGS: 60 14:05:29 -72.484889 0.000000 BFGS: 61 14:05:29 -72.484889 0.000000 Minimization converged after 61 steps. Maximum force component: 5.37043426618782e-10 eV/Angstrom Maximum stress component: 3.4402087535984346e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 5.73994334e-01 2.50000000e-01] [2.38328572e-35 4.26005666e-01 7.50000000e-01] [5.00000000e-01 7.39943338e-02 2.50000000e-01] [5.00000000e-01 9.26005666e-01 7.50000000e-01] [0.00000000e+00 2.47035549e-01 2.50000000e-01] [6.81639789e-36 7.52964451e-01 7.50000000e-01] [5.00000000e-01 7.47035549e-01 2.50000000e-01] [5.00000000e-01 2.52964451e-01 7.50000000e-01] [0.00000000e+00 9.04103107e-01 2.50000000e-01] [0.00000000e+00 9.58968926e-02 7.50000000e-01] [5.00000000e-01 4.04103107e-01 2.50000000e-01] [5.00000000e-01 5.95896893e-01 7.50000000e-01]] cellpar = Cell([[3.5417103035082445, 4.603895231795427e-36, 0.0], [-3.235566733486762e-36, 12.215132055581854, 0.0], [0.0, 0.0, 4.029687949089596]]) forces = [[-1.09137375e-32 2.56645539e-10 0.00000000e+00] [ 6.79807444e-47 -2.56645539e-10 -1.98678955e-31] [-6.79807444e-47 2.56645539e-10 0.00000000e+00] [ 6.79807444e-47 -2.56645539e-10 0.00000000e+00] [-3.00045146e-47 1.13275089e-10 0.00000000e+00] [ 3.00045146e-47 -1.13275089e-10 0.00000000e+00] [-3.00045146e-47 1.13275089e-10 0.00000000e+00] [ 3.00045146e-47 -1.13275089e-10 0.00000000e+00] [-1.30964850e-31 -5.37043427e-10 1.98678955e-31] [-8.73098999e-32 5.37043427e-10 -1.98678955e-31] [ 8.73098999e-32 -5.37043427e-10 1.98678955e-31] [-1.30964850e-31 5.37043427e-10 -1.98678955e-31]] stress = [ 2.33153346e-11 1.10666757e-11 -3.44020875e-11 0.00000000e+00 0.00000000e+00 -2.86932031e-47] energy per atom = -6.0404074115256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0