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 09:04:34 -103.820657 1.054342 BFGS: 1 09:04:34 -103.957878 0.987184 BFGS: 2 09:04:34 -104.177602 0.769914 BFGS: 3 09:04:34 -104.221344 0.655847 BFGS: 4 09:04:34 -104.282046 0.484948 BFGS: 5 09:04:34 -104.339341 0.410020 BFGS: 6 09:04:34 -104.381147 0.248572 BFGS: 7 09:04:34 -104.389782 0.135961 BFGS: 8 09:04:34 -104.392069 0.140128 BFGS: 9 09:04:34 -104.394861 0.140560 BFGS: 10 09:04:34 -104.396624 0.125650 BFGS: 11 09:04:34 -104.397785 0.100672 BFGS: 12 09:04:34 -104.398503 0.080034 BFGS: 13 09:04:34 -104.399611 0.070291 BFGS: 14 09:04:34 -104.401211 0.071566 BFGS: 15 09:04:34 -104.402611 0.043737 BFGS: 16 09:04:34 -104.403122 0.015739 BFGS: 17 09:04:34 -104.403186 0.002316 BFGS: 18 09:04:34 -104.403188 0.000134 BFGS: 19 09:04:34 -104.403188 0.000015 BFGS: 20 09:04:34 -104.403188 0.000001 BFGS: 21 09:04:34 -104.403188 0.000000 BFGS: 22 09:04:34 -104.403188 0.000000 Minimization converged after 22 steps. Maximum force component: 5.703087737855969e-09 eV/Angstrom Maximum stress component: 4.821842848706786e-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 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.92912320e-01 2.50000000e-01] [6.07087680e-01 6.07087680e-01 2.50000000e-01] [6.07087680e-01 5.48614864e-33 7.50000000e-01] [0.00000000e+00 6.07087680e-01 7.50000000e-01] [3.92912320e-01 3.92912320e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.59392420e-36] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 6.60220688e-37] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [7.43674177e-01 2.14674743e-33 2.50000000e-01] [1.00000000e+00 7.43674177e-01 2.50000000e-01] [2.56325823e-01 2.56325823e-01 2.50000000e-01] [2.56325823e-01 2.80276022e-33 7.50000000e-01] [1.93501689e-16 2.56325823e-01 7.50000000e-01] [7.43674177e-01 7.43674177e-01 7.50000000e-01]] cellpar = Cell([[7.458797600474106, 4.980355069758069e-18, 3.680730249347268e-37], [-3.729398800237053, 6.459508203696987, 1.3184764244331035e-36], [9.360961248150904e-37, -9.482081611979069e-37, 5.131588135828035]]) forces = [[-1.20001096e-09 -8.01212890e-28 -5.92175427e-47] [ 6.00005482e-10 -1.03923998e-09 -2.12123488e-46] [ 6.00005482e-10 1.03923998e-09 2.71341031e-46] [ 1.20001096e-09 8.00735172e-28 5.92175427e-47] [-6.00005482e-10 1.03923998e-09 2.12123488e-46] [-6.00005482e-10 -1.03923998e-09 1.05419512e-32] [-4.59683893e-31 1.59239172e-31 -4.21678048e-32] [ 7.04848636e-31 -3.71558067e-31 2.10839024e-31] [ 6.12911857e-31 -2.12318895e-31 4.90200731e-31] [-1.83873557e-31 1.06159448e-31 -1.00148536e-31] [ 5.70308774e-09 3.80825263e-27 2.81433130e-46] [-2.85154387e-09 4.93901886e-09 1.00812318e-45] [-2.85154387e-09 -4.93901886e-09 2.10839024e-32] [-5.70308774e-09 -3.80814647e-27 -2.81433130e-46] [ 2.85154387e-09 -4.93901886e-09 -1.00812318e-45] [ 2.85154387e-09 4.93901886e-09 2.63548780e-32]] stress = [-4.82184285e-10 -4.82184285e-10 -2.54218098e-10 1.16513383e-32 4.72314487e-33 7.37650151e-26] energy per atom = -6.5251992325496015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0