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 16:42:45 -68.337926 3.9072 BFGS: 1 16:42:45 -69.086579 2.8687 BFGS: 2 16:42:45 -69.663976 1.9653 BFGS: 3 16:42:45 -70.097895 1.8565 BFGS: 4 16:42:45 -70.370688 1.9605 BFGS: 5 16:42:45 -70.528972 1.9581 BFGS: 6 16:42:45 -70.645293 1.9093 BFGS: 7 16:42:45 -70.745548 1.8501 BFGS: 8 16:42:45 -70.838347 1.7686 BFGS: 9 16:42:45 -70.926300 1.6714 BFGS: 10 16:42:45 -71.010446 1.5623 BFGS: 11 16:42:45 -71.091218 1.4440 BFGS: 12 16:42:45 -71.168850 1.3298 BFGS: 13 16:42:45 -71.245315 1.2539 BFGS: 14 16:42:45 -71.322305 1.1775 BFGS: 15 16:42:45 -71.399544 1.1002 BFGS: 16 16:42:45 -71.476660 1.0218 BFGS: 17 16:42:45 -71.553227 0.9421 BFGS: 18 16:42:45 -71.628786 0.9007 BFGS: 19 16:42:45 -71.702859 0.8789 BFGS: 20 16:42:45 -71.774967 0.8484 BFGS: 21 16:42:45 -71.844640 0.8099 BFGS: 22 16:42:45 -71.911427 0.7640 BFGS: 23 16:42:45 -71.974903 0.7310 BFGS: 24 16:42:45 -72.034678 0.7215 BFGS: 25 16:42:45 -72.090395 0.7108 BFGS: 26 16:42:45 -72.141738 0.6984 BFGS: 27 16:42:45 -72.188432 0.6836 BFGS: 28 16:42:45 -72.230247 0.6655 BFGS: 29 16:42:45 -72.266339 0.6351 BFGS: 30 16:42:45 -72.294799 0.5903 BFGS: 31 16:42:45 -72.316802 0.5419 BFGS: 32 16:42:45 -72.333738 0.4885 BFGS: 33 16:42:45 -72.347366 0.4283 BFGS: 34 16:42:45 -72.359721 0.4306 BFGS: 35 16:42:45 -72.372704 0.4077 BFGS: 36 16:42:45 -72.387592 0.3406 BFGS: 37 16:42:45 -72.404831 0.3743 BFGS: 38 16:42:45 -72.420137 0.4616 BFGS: 39 16:42:45 -72.432092 0.5139 BFGS: 40 16:42:45 -72.444619 0.5346 BFGS: 41 16:42:45 -72.459693 0.5173 BFGS: 42 16:42:45 -72.464802 0.2804 BFGS: 43 16:42:45 -72.477618 0.1868 BFGS: 44 16:42:45 -72.483123 0.1023 BFGS: 45 16:42:45 -72.484370 0.0392 BFGS: 46 16:42:45 -72.484691 0.0181 BFGS: 47 16:42:45 -72.484797 0.0163 BFGS: 48 16:42:45 -72.484861 0.0092 BFGS: 49 16:42:45 -72.484877 0.0060 BFGS: 50 16:42:45 -72.484882 0.0049 BFGS: 51 16:42:45 -72.484886 0.0031 BFGS: 52 16:42:45 -72.484888 0.0011 BFGS: 53 16:42:45 -72.484889 0.0005 BFGS: 54 16:42:45 -72.484889 0.0004 BFGS: 55 16:42:45 -72.484889 0.0003 BFGS: 56 16:42:45 -72.484889 0.0001 BFGS: 57 16:42:45 -72.484889 0.0000 BFGS: 58 16:42:45 -72.484889 0.0000 BFGS: 59 16:42:45 -72.484889 0.0000 BFGS: 60 16:42:45 -72.484889 0.0000 BFGS: 61 16:42:45 -72.484889 0.0000 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