element(s): ['C'] AFLOW prototype label: A_cI8_214_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1243'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 214 cell = [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]] ========================================= Step Time Energy fmax BFGS: 0 17:23:57 -58.685174 0.985162 BFGS: 1 17:23:57 -58.725396 0.920193 BFGS: 2 17:23:57 -58.846216 0.691214 BFGS: 3 17:23:57 -58.932896 0.464946 BFGS: 4 17:23:57 -58.985826 0.241190 BFGS: 5 17:23:57 -59.005369 0.019752 BFGS: 6 17:23:57 -59.005502 0.000106 BFGS: 7 17:23:57 -59.005502 0.000000 BFGS: 8 17:23:57 -59.005502 0.000000 Minimization converged after 8 steps. Maximum force component: 7.833711816023773e-31 eV/Angstrom Maximum stress component: 1.1412823557010373e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.875 0.375 0.125] [0.625 0.625 0.625] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([[4.236974713854937, 2.9851357503377907e-33, -5.084925634875693e-33], [-1.1691854996018848e-32, 4.236974713854937, -1.7135047843536953e-17], [-3.591554332995539e-33, -1.7135047843536953e-17, 4.236974713854937]]) forces = [[ 6.96329939e-32 3.48164970e-32 3.48164970e-32] [ 1.39265988e-31 2.78531976e-31 1.04449491e-31] [ 1.67554392e-31 5.22247454e-32 4.17797964e-31] [ 2.61123727e-31 4.17797964e-31 2.78531976e-31] [-7.83371182e-31 -1.39265988e-31 3.48164970e-32] [ 9.57453666e-32 6.96329939e-32 6.96329939e-32] [ 1.30561864e-32 -2.43715479e-31 -6.96329939e-32] [ 1.74082485e-31 2.78531976e-31 -4.17797964e-31]] stress = [-1.14128236e-14 -1.14128236e-14 -1.14128236e-14 -5.32696392e-32 -4.57738515e-34 -5.91925395e-51] energy per atom = -7.375687694255816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0