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 12:24:21 -103.820657 1.054342 BFGS: 1 12:24:21 -103.957878 0.987184 BFGS: 2 12:24:21 -104.177602 0.769914 BFGS: 3 12:24:21 -104.221344 0.655847 BFGS: 4 12:24:21 -104.282046 0.484948 BFGS: 5 12:24:21 -104.339341 0.410020 BFGS: 6 12:24:21 -104.381147 0.248572 BFGS: 7 12:24:21 -104.389782 0.135961 BFGS: 8 12:24:21 -104.392069 0.140128 BFGS: 9 12:24:21 -104.394861 0.140560 BFGS: 10 12:24:22 -104.396624 0.125650 BFGS: 11 12:24:22 -104.397785 0.100672 BFGS: 12 12:24:22 -104.398503 0.080034 BFGS: 13 12:24:22 -104.399611 0.070291 BFGS: 14 12:24:22 -104.401211 0.071566 BFGS: 15 12:24:22 -104.402611 0.043737 BFGS: 16 12:24:22 -104.403122 0.015739 BFGS: 17 12:24:22 -104.403186 0.002316 BFGS: 18 12:24:22 -104.403188 0.000134 BFGS: 19 12:24:22 -104.403188 0.000015 BFGS: 20 12:24:22 -104.403188 0.000001 BFGS: 21 12:24:23 -104.403188 0.000000 BFGS: 22 12:24:23 -104.403188 0.000000 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