element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:53 -56.703134 6.0807 BFGS: 1 16:42:53 -57.672489 2.3947 BFGS: 2 16:42:53 -57.800653 2.4313 BFGS: 3 16:42:53 -57.942196 1.2962 BFGS: 4 16:42:53 -58.019034 1.1441 BFGS: 5 16:42:53 -58.112715 1.0850 BFGS: 6 16:42:53 -58.196477 1.0449 BFGS: 7 16:42:53 -58.269512 0.9702 BFGS: 8 16:42:53 -58.325801 0.8723 BFGS: 9 16:42:53 -58.363436 0.7620 BFGS: 10 16:42:53 -58.387392 0.6430 BFGS: 11 16:42:53 -58.404129 0.5416 BFGS: 12 16:42:53 -58.419778 0.5986 BFGS: 13 16:42:53 -58.437311 0.5806 BFGS: 14 16:42:53 -58.456797 0.4787 BFGS: 15 16:42:53 -58.475247 0.2668 BFGS: 16 16:42:53 -58.480543 0.1200 BFGS: 17 16:42:53 -58.481314 0.0465 BFGS: 18 16:42:53 -58.481427 0.0429 BFGS: 19 16:42:53 -58.481467 0.0372 BFGS: 20 16:42:53 -58.481558 0.0236 BFGS: 21 16:42:53 -58.481616 0.0203 BFGS: 22 16:42:53 -58.481638 0.0075 BFGS: 23 16:42:53 -58.481640 0.0012 BFGS: 24 16:42:53 -58.481640 0.0001 BFGS: 25 16:42:53 -58.481640 0.0000 BFGS: 26 16:42:53 -58.481640 0.0000 BFGS: 27 16:42:53 -58.481640 0.0000 BFGS: 28 16:42:53 -58.481640 0.0000 BFGS: 29 16:42:53 -58.481640 0.0000 Minimization converged after 29 steps. Maximum force component: 5.140186123964164e-10 eV/Angstrom Maximum stress component: 1.557777066708026e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.93667507e-01 0.00000000e+00 4.59796452e-35] [4.06332493e-01 0.00000000e+00 0.00000000e+00] [9.36675072e-02 5.00000000e-01 5.32792815e-35] [9.06332493e-01 5.00000000e-01 0.00000000e+00] [6.93317458e-01 1.34006353e-36 5.00000000e-01] [3.06682542e-01 2.16408510e-35 5.00000000e-01] [1.93317458e-01 5.00000000e-01 5.00000000e-01] [8.06682542e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.00335840639544, -1.5466298681069444e-35, 0.0], [1.2353883455346442e-36, 2.497838936115086, 0.0], [0.0, 0.0, 2.6024445677287886]]) forces = [[-2.86363194e-10 -1.53941210e-32 0.00000000e+00] [ 2.86363194e-10 7.69706049e-33 0.00000000e+00] [-2.86363194e-10 -1.53941210e-32 0.00000000e+00] [ 2.86363194e-10 -5.53390023e-46 0.00000000e+00] [ 5.14018612e-10 -9.93328673e-46 0.00000000e+00] [-5.14018612e-10 9.93328673e-46 0.00000000e+00] [ 5.14018612e-10 -9.93328673e-46 0.00000000e+00] [-5.14018612e-10 9.93328673e-46 0.00000000e+00]] stress = [-1.55777707e-10 8.96580450e-11 5.04397849e-11 0.00000000e+00 0.00000000e+00 8.13642780e-47] energy per atom = -7.310204999511735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0