element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:42:36 -67.801392 3.6632 BFGS: 1 16:42:36 -68.340301 3.5227 BFGS: 2 16:42:36 -68.858330 3.3848 BFGS: 3 16:42:36 -69.355889 3.2497 BFGS: 4 16:42:36 -69.833380 3.1173 BFGS: 5 16:42:36 -70.291199 2.9874 BFGS: 6 16:42:36 -70.729734 2.8601 BFGS: 7 16:42:36 -71.149369 2.7354 BFGS: 8 16:42:36 -71.550481 2.6132 BFGS: 9 16:42:36 -71.933439 2.4934 BFGS: 10 16:42:36 -72.298607 2.3760 BFGS: 11 16:42:36 -72.646344 2.2609 BFGS: 12 16:42:36 -72.977002 2.1482 BFGS: 13 16:42:36 -73.290927 2.0378 BFGS: 14 16:42:36 -73.588459 1.9297 BFGS: 15 16:42:36 -73.869935 1.8237 BFGS: 16 16:42:36 -74.135682 1.7199 BFGS: 17 16:42:36 -74.386025 1.6183 BFGS: 18 16:42:36 -74.621282 1.5188 BFGS: 19 16:42:36 -74.841766 1.4213 BFGS: 20 16:42:36 -75.047786 1.3259 BFGS: 21 16:42:36 -75.239643 1.2325 BFGS: 22 16:42:36 -75.417635 1.1411 BFGS: 23 16:42:36 -75.582056 1.0515 BFGS: 24 16:42:36 -75.733192 0.9639 BFGS: 25 16:42:36 -75.871326 0.8782 BFGS: 26 16:42:36 -75.996736 0.7943 BFGS: 27 16:42:36 -76.109696 0.7122 BFGS: 28 16:42:36 -76.210475 0.6318 BFGS: 29 16:42:36 -76.299335 0.5533 BFGS: 30 16:42:37 -76.376538 0.4764 BFGS: 31 16:42:37 -76.442337 0.4012 BFGS: 32 16:42:37 -76.496985 0.3277 BFGS: 33 16:42:37 -76.540726 0.2558 BFGS: 34 16:42:37 -76.573805 0.1855 BFGS: 35 16:42:37 -76.596458 0.1168 BFGS: 36 16:42:37 -76.608920 0.0496 BFGS: 37 16:42:37 -76.611716 0.0010 BFGS: 38 16:42:37 -76.611717 0.0000 BFGS: 39 16:42:37 -76.611717 0.0000 Minimization converged after 39 steps. Maximum force component: 2.872078948356383e-31 eV/Angstrom Maximum stress component: 1.6650031825781672e-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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.3771706133467045, 5.727484094110422e-33, 1.4624917361180325e-33], [-3.3328484195325104e-33, 5.3771706133467045, 1.7773697596925558e-17], [-1.3991740034547714e-33, 1.7773697596925558e-17, 5.3771706133467045]]) forces = [[ 1.98836235e-31 -1.10953471e-32 -3.31393725e-32] [-1.65696862e-31 -1.54650405e-31 -4.14242156e-32] [ 1.43603947e-31 -8.83716599e-32 -8.83716599e-32] [ 5.52322875e-32 1.15987804e-31 7.45635881e-32] [ 3.31393725e-32 -7.87060096e-32 -1.93313006e-32] [ 1.13226189e-31 -1.15987804e-31 -1.46365562e-31] [ 7.73252025e-32 7.73252025e-32 -1.10464575e-32] [ 1.69839284e-31 -5.70514940e-51 -1.72600898e-33] [ 1.10464575e-32 -4.83282515e-32 -2.20929150e-32] [-1.32557490e-31 2.09882692e-31 -2.87207895e-31] [-1.10464575e-31 -6.62787450e-32 -3.31393725e-32] [-2.76161437e-32 -4.69474443e-32 5.52322875e-32] [ 2.54068522e-31 -2.48545294e-32 3.31393725e-32] [-1.85028163e-31 -2.76161437e-33 1.32557490e-31] [-7.73252025e-32 -1.65696862e-31 -2.48545294e-31] [ 1.87789777e-31 2.19077737e-49 6.62787450e-32]] stress = [-1.66500318e-10 -1.66500318e-10 -1.66500318e-10 1.01160225e-27 -1.34859486e-59 -1.92303266e-59] energy per atom = -4.788232291594558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0