element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 10:41:47 -4.975121 1.717054 BFGS: 1 10:41:47 -5.070246 0.892246 BFGS: 2 10:41:47 -5.110788 0.150579 BFGS: 3 10:41:47 -5.112136 0.017144 BFGS: 4 10:41:47 -5.112154 0.000394 BFGS: 5 10:41:47 -5.112154 0.000001 BFGS: 6 10:41:47 -5.112154 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0660234814953757e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.8754019454856727, 1.8811826388291163e-33, 2.3728472226292e-33], [-6.088302896095715e-33, 1.8754019454856727, 2.2074340533412055e-19], [-3.635555568477522e-33, 2.207434053341277e-19, 1.8754019454856727]]) forces = [[0. 0. 0.]] stress = [-1.06602348e-11 -1.06602348e-11 -1.06602348e-11 -1.34559475e-27 1.85394463e-47 -4.29633405e-61] energy per atom = -5.112154271974423 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0