element(s): ['C', 'Si'] AFLOW prototype label: AB_hP8_186_ab_ab Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.9436728e-04] [3.3333333e-01 6.6666667e-01 7.4957521e-01] [0.0000000e+00 0.0000000e+00 1.8764075e-01] [3.3333333e-01 6.6666667e-01 9.3758968e-01]] spacegroup = 186 cell = [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]] ========================================= Step Time Energy fmax BFGS: 0 15:56:38 -18.398407 21.6391 BFGS: 1 15:56:38 -21.469819 19.8296 BFGS: 2 15:56:38 -24.019413 18.4001 BFGS: 3 15:56:38 -26.436157 16.4877 BFGS: 4 15:56:38 -28.554696 15.1470 BFGS: 5 15:56:38 -30.441585 13.7656 BFGS: 6 15:56:38 -32.156526 12.5802 BFGS: 7 15:56:38 -33.682838 11.3306 BFGS: 8 15:56:38 -35.067619 10.2907 BFGS: 9 15:56:38 -36.326381 10.0028 BFGS: 10 15:56:38 -37.493131 10.0568 BFGS: 11 15:56:38 -38.635590 10.1486 BFGS: 12 15:56:38 -39.767357 10.1869 BFGS: 13 15:56:38 -40.902076 10.1476 BFGS: 14 15:56:38 -42.031273 10.0299 BFGS: 15 15:56:38 -43.145761 9.8286 BFGS: 16 15:56:38 -44.235254 9.5311 BFGS: 17 15:56:38 -45.287673 9.1139 BFGS: 18 15:56:38 -46.288649 8.5411 BFGS: 19 15:56:38 -47.222253 7.7609 BFGS: 20 15:56:38 -48.073187 6.6975 BFGS: 21 15:56:38 -48.823068 5.2325 BFGS: 22 15:56:38 -49.418027 3.2011 BFGS: 23 15:56:38 -49.688893 0.8705 BFGS: 24 15:56:38 -49.707696 0.5811 BFGS: 25 15:56:38 -49.726780 0.9244 BFGS: 26 15:56:38 -49.737601 1.4520 BFGS: 27 15:56:38 -49.832481 3.0389 BFGS: 28 15:56:38 -50.143640 5.1118 BFGS: 29 15:56:38 -50.231232 3.4730 BFGS: 30 15:56:38 -50.367398 4.1265 BFGS: 31 15:56:38 -50.440266 3.8354 BFGS: 32 15:56:38 -50.491822 3.2559 BFGS: 33 15:56:38 -50.500129 3.2467 BFGS: 34 15:56:38 -50.545063 3.5431 BFGS: 35 15:56:38 -50.562391 3.7600 BFGS: 36 15:56:38 -50.642209 4.5146 BFGS: 37 15:56:38 -50.750738 5.1169 BFGS: 38 15:56:38 -50.897028 5.5724 BFGS: 39 15:56:38 -51.058397 5.9338 BFGS: 40 15:56:38 -51.247871 5.6194 BFGS: 41 15:56:38 -51.471380 4.8405 BFGS: 42 15:56:38 -51.705243 3.7095 BFGS: 43 15:56:38 -51.893035 2.1150 BFGS: 44 15:56:38 -51.996432 1.7193 BFGS: 45 15:56:38 -52.000679 1.5978 BFGS: 46 15:56:38 -52.014908 0.0526 BFGS: 47 15:56:38 -52.014974 0.0145 BFGS: 48 15:56:38 -52.014979 0.0024 BFGS: 49 15:56:38 -52.014979 0.0010 BFGS: 50 15:56:38 -52.014979 0.0000 BFGS: 51 15:56:38 -52.014979 0.0000 BFGS: 52 15:56:38 -52.014979 0.0000 Minimization converged after 52 steps. Maximum force component: 2.6690042398413993e-09 eV/Angstrom Maximum stress component: 1.1382241243997721e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.54490674e-34 9.99979453e-01] [2.53922518e-34 0.00000000e+00 4.99979453e-01] [3.33333333e-01 6.66666667e-01 7.49990918e-01] [6.66666667e-01 3.33333333e-01 2.49990918e-01] [6.38299507e-36 0.00000000e+00 1.87535157e-01] [0.00000000e+00 3.33497895e-35 6.87535157e-01] [3.33333333e-01 6.66666667e-01 9.37494480e-01] [6.66666667e-01 3.33333333e-01 4.37494480e-01]] cellpar = Cell([[3.5260807458440877, -1.7192111309983117e-17, -6.846823849562246e-36], [-1.7630403729220439, 3.053675501696162, -1.0310091699759031e-35], [-1.3118567193466923e-36, 2.0436568207994638e-35, 11.51376187871694]]) forces = [[-1.04309522e-30 2.00743768e-31 -2.66900424e-09] [ 2.31798937e-31 -4.01487537e-31 -2.66900424e-09] [-9.27195750e-31 1.09960802e-45 6.16961426e-10] [ 1.15899469e-31 -2.00743768e-31 6.16961426e-10] [-8.64745111e-47 1.34713053e-45 7.58960117e-10] [-4.63597875e-31 1.34939090e-45 7.58960117e-10] [ 9.27195750e-31 2.29067178e-45 1.29308892e-09] [-4.63597875e-31 8.02975074e-31 1.29308892e-09]] stress = [-2.95901656e-12 -2.95901656e-12 -1.13822412e-10 -1.09755583e-44 -3.84789016e-45 -3.23751544e-28] energy per atom = -6.501872340125087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0