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 15:02:23 -68.337926 3.907209 BFGS: 1 15:02:23 -69.086579 2.868743 BFGS: 2 15:02:23 -69.663976 1.965265 BFGS: 3 15:02:23 -70.097895 1.856466 BFGS: 4 15:02:23 -70.370688 1.960532 BFGS: 5 15:02:23 -70.528972 1.958120 BFGS: 6 15:02:23 -70.645293 1.909299 BFGS: 7 15:02:23 -70.745548 1.850068 BFGS: 8 15:02:23 -70.838347 1.768620 BFGS: 9 15:02:23 -70.926300 1.671402 BFGS: 10 15:02:23 -71.010446 1.562309 BFGS: 11 15:02:23 -71.091218 1.444036 BFGS: 12 15:02:23 -71.168850 1.329800 BFGS: 13 15:02:23 -71.245315 1.253922 BFGS: 14 15:02:23 -71.322305 1.177482 BFGS: 15 15:02:23 -71.399544 1.100203 BFGS: 16 15:02:23 -71.476660 1.021821 BFGS: 17 15:02:23 -71.553227 0.942090 BFGS: 18 15:02:23 -71.628786 0.900718 BFGS: 19 15:02:23 -71.702859 0.878862 BFGS: 20 15:02:23 -71.774967 0.848361 BFGS: 21 15:02:23 -71.844640 0.809870 BFGS: 22 15:02:23 -71.911427 0.763974 BFGS: 23 15:02:23 -71.974903 0.731003 BFGS: 24 15:02:23 -72.034678 0.721470 BFGS: 25 15:02:23 -72.090395 0.710770 BFGS: 26 15:02:23 -72.141738 0.698366 BFGS: 27 15:02:23 -72.188432 0.683576 BFGS: 28 15:02:23 -72.230247 0.665512 BFGS: 29 15:02:23 -72.266339 0.635112 BFGS: 30 15:02:23 -72.294799 0.590332 BFGS: 31 15:02:23 -72.316802 0.541942 BFGS: 32 15:02:23 -72.333738 0.488548 BFGS: 33 15:02:23 -72.347366 0.428312 BFGS: 34 15:02:23 -72.359721 0.430593 BFGS: 35 15:02:23 -72.372704 0.407709 BFGS: 36 15:02:23 -72.387592 0.340613 BFGS: 37 15:02:23 -72.404831 0.374291 BFGS: 38 15:02:23 -72.420137 0.461556 BFGS: 39 15:02:23 -72.432092 0.513918 BFGS: 40 15:02:23 -72.444619 0.534555 BFGS: 41 15:02:23 -72.459693 0.517304 BFGS: 42 15:02:23 -72.464802 0.280376 BFGS: 43 15:02:23 -72.477618 0.186842 BFGS: 44 15:02:23 -72.483123 0.102251 BFGS: 45 15:02:23 -72.484370 0.039211 BFGS: 46 15:02:23 -72.484691 0.018107 BFGS: 47 15:02:23 -72.484797 0.016336 BFGS: 48 15:02:23 -72.484861 0.009191 BFGS: 49 15:02:23 -72.484877 0.005967 BFGS: 50 15:02:23 -72.484882 0.004941 BFGS: 51 15:02:23 -72.484886 0.003109 BFGS: 52 15:02:23 -72.484888 0.001117 BFGS: 53 15:02:23 -72.484889 0.000540 BFGS: 54 15:02:23 -72.484889 0.000381 BFGS: 55 15:02:23 -72.484889 0.000273 BFGS: 56 15:02:23 -72.484889 0.000092 BFGS: 57 15:02:23 -72.484889 0.000025 BFGS: 58 15:02:23 -72.484889 0.000004 BFGS: 59 15:02:23 -72.484889 0.000000 BFGS: 60 15:02:23 -72.484889 0.000000 BFGS: 61 15:02:23 -72.484889 0.000000 Minimization converged after 61 steps. Maximum force component: 5.370443388588667e-10 eV/Angstrom Maximum stress component: 3.440123290206038e-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] [1.42851263e-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] [0.00000000e+00 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] [3.22514828e-37 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, -1.1877016043757657e-36, 0.0], [-1.4728409456218767e-36, 12.215132055581854, 0.0], [0.0, 0.0, 4.029687949089597]]) forces = [[-3.09458167e-47 2.56651771e-10 0.00000000e+00] [ 3.09458167e-47 -2.56651771e-10 0.00000000e+00] [-3.09458167e-47 2.56651771e-10 0.00000000e+00] [ 1.09137375e-32 -2.56651771e-10 0.00000000e+00] [-1.36562385e-47 1.13259180e-10 0.00000000e+00] [ 1.36562385e-47 -1.13259180e-10 0.00000000e+00] [-2.18274750e-32 1.13259180e-10 0.00000000e+00] [ 1.09137375e-32 -1.13259180e-10 0.00000000e+00] [ 6.47541826e-47 -5.37044339e-10 -9.93394776e-32] [-1.09137375e-32 5.37044339e-10 1.98678955e-31] [ 6.47541826e-47 -5.37044339e-10 -1.98678955e-31] [-6.47541826e-47 5.37044339e-10 1.98678955e-31]] stress = [ 2.33160377e-11 1.10672422e-11 -3.44012329e-11 0.00000000e+00 0.00000000e+00 2.84911027e-34] energy per atom = -6.040407411525602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0