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 14:57:44 -67.801392 3.663241 BFGS: 1 14:57:44 -68.340301 3.522667 BFGS: 2 14:57:44 -68.858330 3.384843 BFGS: 3 14:57:44 -69.355889 3.249723 BFGS: 4 14:57:45 -69.833380 3.117263 BFGS: 5 14:57:45 -70.291199 2.987418 BFGS: 6 14:57:45 -70.729734 2.860148 BFGS: 7 14:57:45 -71.149369 2.735407 BFGS: 8 14:57:45 -71.550481 2.613156 BFGS: 9 14:57:45 -71.933439 2.493353 BFGS: 10 14:57:45 -72.298607 2.375956 BFGS: 11 14:57:45 -72.646344 2.260928 BFGS: 12 14:57:45 -72.977002 2.148227 BFGS: 13 14:57:45 -73.290927 2.037817 BFGS: 14 14:57:45 -73.588459 1.929657 BFGS: 15 14:57:45 -73.869935 1.823712 BFGS: 16 14:57:45 -74.135682 1.719944 BFGS: 17 14:57:45 -74.386025 1.618316 BFGS: 18 14:57:45 -74.621282 1.518793 BFGS: 19 14:57:45 -74.841766 1.421340 BFGS: 20 14:57:45 -75.047786 1.325922 BFGS: 21 14:57:45 -75.239643 1.232504 BFGS: 22 14:57:45 -75.417635 1.141054 BFGS: 23 14:57:45 -75.582056 1.051537 BFGS: 24 14:57:45 -75.733192 0.963922 BFGS: 25 14:57:45 -75.871326 0.878176 BFGS: 26 14:57:45 -75.996736 0.794267 BFGS: 27 14:57:45 -76.109696 0.712165 BFGS: 28 14:57:45 -76.210475 0.631839 BFGS: 29 14:57:45 -76.299335 0.553257 BFGS: 30 14:57:45 -76.376538 0.476392 BFGS: 31 14:57:45 -76.442337 0.401213 BFGS: 32 14:57:45 -76.496985 0.327692 BFGS: 33 14:57:45 -76.540726 0.255800 BFGS: 34 14:57:45 -76.573805 0.185509 BFGS: 35 14:57:45 -76.596458 0.116792 BFGS: 36 14:57:45 -76.608920 0.049622 BFGS: 37 14:57:45 -76.611716 0.000978 BFGS: 38 14:57:45 -76.611717 0.000008 BFGS: 39 14:57:45 -76.611717 0.000000 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