element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 -110.426005 2.298000 BFGS: 1 09:37:16 -110.483402 2.065609 BFGS: 2 09:37:16 -110.581613 0.568065 BFGS: 3 09:37:16 -110.588488 0.538276 BFGS: 4 09:37:16 -110.615894 0.390893 BFGS: 5 09:37:16 -110.637171 0.353906 BFGS: 6 09:37:16 -110.654103 0.303281 BFGS: 7 09:37:16 -110.664461 0.156972 BFGS: 8 09:37:16 -110.666069 0.062528 BFGS: 9 09:37:16 -110.666307 0.060330 BFGS: 10 09:37:16 -110.666650 0.058070 BFGS: 11 09:37:16 -110.667117 0.069512 BFGS: 12 09:37:16 -110.667947 0.083204 BFGS: 13 09:37:16 -110.668571 0.053587 BFGS: 14 09:37:16 -110.668785 0.017173 BFGS: 15 09:37:16 -110.668813 0.015557 BFGS: 16 09:37:16 -110.668821 0.014160 BFGS: 17 09:37:16 -110.668839 0.010870 BFGS: 18 09:37:16 -110.668865 0.009152 BFGS: 19 09:37:16 -110.668889 0.006703 BFGS: 20 09:37:16 -110.668898 0.002215 BFGS: 21 09:37:16 -110.668900 0.000492 BFGS: 22 09:37:16 -110.668900 0.000167 BFGS: 23 09:37:16 -110.668900 0.000182 BFGS: 24 09:37:16 -110.668900 0.000184 BFGS: 25 09:37:16 -110.668900 0.000163 BFGS: 26 09:37:16 -110.668900 0.000132 BFGS: 27 09:37:16 -110.668900 0.000104 BFGS: 28 09:37:16 -110.668900 0.000039 BFGS: 29 09:37:16 -110.668900 0.000005 BFGS: 30 09:37:16 -110.668900 0.000001 BFGS: 31 09:37:16 -110.668900 0.000000 BFGS: 32 09:37:16 -110.668900 0.000000 BFGS: 33 09:37:16 -110.668900 0.000000 BFGS: 34 09:37:16 -110.668900 0.000000 Minimization converged after 34 steps. Maximum force component: 2.7383672412950596e-09 eV/Angstrom Maximum stress component: 1.9903826061906215e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.05586067 0. 0.11992647] [0.94413933 0. 0.88007353] [0.55586067 0.5 0.11992647] [0.44413933 0.5 0.88007353] [0.55735632 0. 0.34512226] [0.44264368 0. 0.65487774] [0.05735632 0.5 0.34512226] [0.94264368 0.5 0.65487774] [0.21543502 0. 0.94392052] [0.78456498 0. 0.05607948] [0.71543502 0.5 0.94392052] [0.28456498 0.5 0.05607948] [0.72848164 0. 0.4196212 ] [0.27151836 0. 0.5803788 ] [0.22848164 0.5 0.4196212 ] [0.77151836 0.5 0.5803788 ]] cellpar = Cell([[9.193511782242325, 1.777197034826609e-23, 0.07401294357878442], [1.560551756960823e-21, 2.559057690541964, 1.9941024696433935e-19], [0.5408920364535857, 3.2831543184737558e-19, 4.135012985075157]]) forces = [[ 1.13865861e-12 -1.90933151e-28 -2.40219947e-09] [-1.13865861e-12 1.90933151e-28 2.40219947e-09] [ 1.13865861e-12 -1.90933151e-28 -2.40219947e-09] [-1.13865861e-12 1.90933151e-28 2.40219947e-09] [-7.42946184e-10 2.18125783e-28 2.73836724e-09] [ 7.42946184e-10 -2.18141555e-28 -2.73836724e-09] [-7.42946184e-10 2.18125783e-28 2.73836724e-09] [ 7.42946184e-10 -2.18125783e-28 -2.73836724e-09] [-1.57816778e-09 1.14081093e-28 1.42263445e-09] [ 1.57816778e-09 -1.14088979e-28 -1.42263445e-09] [-1.57816778e-09 1.14088979e-28 1.42263445e-09] [ 1.57816778e-09 -1.14081093e-28 -1.42263445e-09] [-2.97475704e-10 -4.51672952e-29 -5.70655953e-10] [ 2.97475704e-10 4.52303808e-29 5.70655953e-10] [-2.97475704e-10 -4.51672952e-29 -5.70655953e-10] [ 2.97475704e-10 4.52461522e-29 5.70655953e-10]] stress = [-6.57695773e-11 -5.50680602e-11 1.99038261e-10 1.33641605e-32 -2.58622651e-11 3.78433459e-32] energy per atom = -6.916806223102768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0