element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 15:02:13 -44.438056 1.267084 BFGS: 1 15:02:13 -44.480838 1.090325 BFGS: 2 15:02:13 -44.564525 0.569257 BFGS: 3 15:02:13 -44.593669 0.083221 BFGS: 4 15:02:13 -44.593768 0.083298 BFGS: 5 15:02:13 -44.597926 0.086466 BFGS: 6 15:02:13 -44.601848 0.089671 BFGS: 7 15:02:13 -44.606874 0.092406 BFGS: 8 15:02:13 -44.611313 0.095258 BFGS: 9 15:02:13 -44.615788 0.097999 BFGS: 10 15:02:13 -44.620186 0.123667 BFGS: 11 15:02:13 -44.624227 0.166732 BFGS: 12 15:02:14 -44.627860 0.215243 BFGS: 13 15:02:14 -44.626075 0.284318 BFGS: 14 15:02:14 -44.633944 0.222130 BFGS: 15 15:02:14 -44.640396 0.191321 BFGS: 16 15:02:14 -44.646537 0.168736 BFGS: 17 15:02:14 -44.652539 0.149924 BFGS: 18 15:02:14 -44.658429 0.133609 BFGS: 19 15:02:14 -44.664202 0.119202 BFGS: 20 15:02:14 -44.669832 0.106988 BFGS: 21 15:02:14 -44.675281 0.103679 BFGS: 22 15:02:14 -44.680500 0.099075 BFGS: 23 15:02:14 -44.685426 0.092964 BFGS: 24 15:02:14 -44.689983 0.085112 BFGS: 25 15:02:14 -44.694083 0.075265 BFGS: 26 15:02:14 -44.697622 0.063124 BFGS: 27 15:02:14 -44.700480 0.048362 BFGS: 28 15:02:14 -44.702517 0.030788 BFGS: 29 15:02:14 -44.703576 0.021326 BFGS: 30 15:02:14 -44.703687 0.015062 BFGS: 31 15:02:15 -44.703694 0.013857 BFGS: 32 15:02:15 -44.703705 0.008384 BFGS: 33 15:02:15 -44.703711 0.002515 BFGS: 34 15:02:15 -44.703712 0.000292 BFGS: 35 15:02:15 -44.703712 0.000089 BFGS: 36 15:02:15 -44.703712 0.000016 BFGS: 37 15:02:15 -44.703712 0.000007 BFGS: 38 15:02:15 -44.703712 0.000006 BFGS: 39 15:02:15 -44.703712 0.000003 BFGS: 40 15:02:15 -44.703712 0.000002 BFGS: 41 15:02:15 -44.703712 0.000000 BFGS: 42 15:02:15 -44.703712 0.000000 BFGS: 43 15:02:15 -44.703712 0.000000 Minimization converged after 43 steps. Maximum force component: 3.283889035337584e-09 eV/Angstrom Maximum stress component: 6.156236997730324e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.34809335e-31 1.50653182e-30 3.33257478e-01] [0.00000000e+00 1.00000000e+00 6.66742522e-01] [6.66666667e-01 3.33333333e-01 6.66590811e-01] [6.66666667e-01 3.33333333e-01 7.58552509e-05] [3.33333333e-01 6.66666667e-01 9.99924145e-01] [3.33333333e-01 6.66666667e-01 3.33409189e-01]] cellpar = Cell([[2.418530035185452, -3.981506713391481e-17, -5.126724339631333e-16], [-1.209265017592726, 2.0945084502862743, -1.9973818484687872e-15], [-2.873179263063539e-15, -1.4055208722523285e-14, 9.88128281848117]]) forces = [[-9.54854167e-25 -4.67102862e-24 3.28388904e-09] [ 9.54853425e-25 4.67102917e-24 -3.28388904e-09] [-9.54854273e-25 -4.67102771e-24 3.28388904e-09] [ 9.54854697e-25 4.67102844e-24 -3.28388904e-09] [-9.54855545e-25 -4.67102771e-24 3.28388904e-09] [ 9.54857559e-25 4.67102715e-24 -3.28388904e-09]] stress = [-6.15623700e-10 -6.15623700e-10 -4.84290438e-12 -8.80878666e-25 -1.80031403e-25 1.09530622e-25] energy per atom = -7.4506187238998995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0