element(s): ['Si', 'Ti'] AFLOW prototype label: A3B5_hP16_193_g_dg Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5533', '0.69480889', '0.6093398', '0.24980657'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti', 'Ti'] representative atom coordinates = [[0.3906602 0. 0.25 ] [0.33333333 0.66666667 0. ] [0.75019343 0. 0.25 ]] spacegroup = 193 cell = [[7.5533, 0, 0], [-3.77665, 6.541349682405, 0], [0, 0, 5.2481]] ========================================= Step Time Energy fmax BFGS: 0 16:06:23 -103.820657 1.0543 BFGS: 1 16:06:23 -103.957878 0.9872 BFGS: 2 16:06:23 -104.177602 0.7699 BFGS: 3 16:06:23 -104.221344 0.6558 BFGS: 4 16:06:23 -104.282046 0.4849 BFGS: 5 16:06:23 -104.339341 0.4100 BFGS: 6 16:06:23 -104.381147 0.2486 BFGS: 7 16:06:23 -104.389782 0.1360 BFGS: 8 16:06:23 -104.392069 0.1401 BFGS: 9 16:06:23 -104.394861 0.1406 BFGS: 10 16:06:24 -104.396624 0.1257 BFGS: 11 16:06:24 -104.397785 0.1007 BFGS: 12 16:06:24 -104.398503 0.0800 BFGS: 13 16:06:24 -104.399611 0.0703 BFGS: 14 16:06:24 -104.401211 0.0716 BFGS: 15 16:06:24 -104.402611 0.0437 BFGS: 16 16:06:24 -104.403122 0.0157 BFGS: 17 16:06:24 -104.403186 0.0023 BFGS: 18 16:06:24 -104.403188 0.0001 BFGS: 19 16:06:24 -104.403188 0.0000 BFGS: 20 16:06:24 -104.403188 0.0000 BFGS: 21 16:06:24 -104.403188 0.0000 BFGS: 22 16:06:24 -104.403188 0.0000 Minimization converged after 22 steps. Maximum force component: 5.70311244105392e-09 eV/Angstrom Maximum stress component: 4.821817689820905e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.92912320e-01 4.27854731e-33 2.50000000e-01] [1.00000000e+00 3.92912320e-01 2.50000000e-01] [6.07087680e-01 6.07087680e-01 2.50000000e-01] [6.07087680e-01 1.72939542e-33 7.50000000e-01] [1.00000000e+00 6.07087680e-01 7.50000000e-01] [3.92912320e-01 3.92912320e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.72726886e-36] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 4.99650149e-37] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [7.43674177e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.43674177e-01 2.50000000e-01] [2.56325823e-01 2.56325823e-01 2.50000000e-01] [2.56325823e-01 0.00000000e+00 7.50000000e-01] [1.04193217e-16 2.56325823e-01 7.50000000e-01] [7.43674177e-01 7.43674177e-01 7.50000000e-01]] cellpar = Cell([[7.4587976004741074, 1.8031403271734697e-18, -6.22062405957144e-38], [-3.7293988002370537, 6.459508203696994, -2.995012608995103e-37], [-5.359971682320705e-37, -8.669472943936797e-37, 5.131588135828035]]) forces = [[-1.20002965e-09 -2.90103308e-28 1.00082261e-47] [ 6.00014825e-10 -1.03925616e-09 -4.21678048e-32] [ 6.00014825e-10 1.03925616e-09 4.21678048e-32] [ 1.20002965e-09 2.89890989e-28 1.68671219e-31] [-6.00014825e-10 1.03925616e-09 -3.16258536e-32] [-6.00014825e-10 -1.03925616e-09 -3.65673932e-32] [ 7.35494228e-31 -6.36956686e-31 2.10839024e-31] [-8.73399396e-31 4.51177653e-31 2.10839024e-31] [ 1.22582371e-31 2.96338940e-50 -1.02233482e-69] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.70311244e-09 1.37870909e-27 -1.26503414e-31] [-2.85155622e-09 4.93904025e-09 5.27097560e-32] [-2.85155622e-09 -4.93904025e-09 -1.05419512e-31] [-5.70311244e-09 -1.37913373e-27 -8.43356096e-32] [ 2.85155622e-09 -4.93904025e-09 2.10839024e-31] [ 2.85155622e-09 4.93904025e-09 -6.32517072e-32]] stress = [-4.82181769e-10 -4.82181769e-10 -2.54217408e-10 -9.29628055e-34 -1.61016302e-33 -3.90346773e-26] energy per atom = -6.525199232549595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0