element(s): ['C', 'H'] AFLOW prototype label: AB_cI16_199_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3206', '0.088952473', '0.44338402'] model name: Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H'] representative atom coordinates = [[0.08895247 0.08895247 0.08895247] [0.44338402 0.44338402 0.44338402]] spacegroup = 199 cell = [[4.3206, 0, 0], [0, 4.3206, 0], [0, 0, 4.3206]] ========================================= Step Time Energy fmax BFGS: 0 12:16:19 -64.359458 8.025568 BFGS: 1 12:16:19 -67.069748 4.650852 BFGS: 2 12:16:19 -69.000769 2.172642 BFGS: 3 12:16:20 -70.198101 1.676630 BFGS: 4 12:16:20 -70.653849 1.464258 BFGS: 5 12:16:20 -70.869442 1.312621 BFGS: 6 12:16:20 -71.014205 1.187144 BFGS: 7 12:16:21 -71.138996 1.075053 BFGS: 8 12:16:21 -71.258007 0.971233 BFGS: 9 12:16:22 -71.374947 0.873328 BFGS: 10 12:16:22 -71.490287 0.780045 BFGS: 11 12:16:23 -71.603304 0.690629 BFGS: 12 12:16:23 -71.712706 0.604553 BFGS: 13 12:16:23 -71.816866 0.521456 BFGS: 14 12:16:23 -71.913945 0.441147 BFGS: 15 12:16:24 -72.001984 0.392067 BFGS: 16 12:16:24 -72.078995 0.333698 BFGS: 17 12:16:24 -72.143050 0.267140 BFGS: 18 12:16:24 -72.192348 0.193401 BFGS: 19 12:16:24 -72.225244 0.116942 BFGS: 20 12:16:25 -72.240154 0.036087 BFGS: 21 12:16:25 -72.240887 0.009433 BFGS: 22 12:16:25 -72.240918 0.005509 BFGS: 23 12:16:25 -72.240955 0.001274 BFGS: 24 12:16:26 -72.240955 0.000437 BFGS: 25 12:16:26 -72.240955 0.000056 BFGS: 26 12:16:26 -72.240955 0.000007 BFGS: 27 12:16:27 -72.240955 0.000000 BFGS: 28 12:16:27 -72.240955 0.000000 BFGS: 29 12:16:27 -72.240955 0.000000 Minimization converged after 29 steps. Maximum force component: 2.2714997733015e-10 eV/Angstrom Maximum stress component: 1.0724649332977394e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.10222691 0.10222691 0.10222691] [0.39777309 0.89777309 0.60222691] [0.89777309 0.60222691 0.39777309] [0.60222691 0.39777309 0.89777309] [0.60222691 0.60222691 0.60222691] [0.89777309 0.39777309 0.10222691] [0.39777309 0.10222691 0.89777309] [0.10222691 0.89777309 0.39777309] [0.46828137 0.46828137 0.46828137] [0.03171863 0.53171863 0.96828137] [0.53171863 0.96828137 0.03171863] [0.96828137 0.03171863 0.53171863] [0.96828137 0.96828137 0.96828137] [0.53171863 0.03171863 0.46828137] [0.03171863 0.46828137 0.53171863] [0.46828137 0.53171863 0.03171863]] cellpar = Cell([4.5798771045387, 4.579877104538698, 4.5798771045387]) forces = [[ 1.46386135e-10 1.46386135e-10 1.46386135e-10] [-1.46386135e-10 -1.46386135e-10 1.46386135e-10] [-1.46386135e-10 1.46386135e-10 -1.46386135e-10] [ 1.46386135e-10 -1.46386135e-10 -1.46386135e-10] [ 1.46386135e-10 1.46386135e-10 1.46386135e-10] [-1.46386135e-10 -1.46386135e-10 1.46386135e-10] [-1.46386135e-10 1.46386135e-10 -1.46386135e-10] [ 1.46386135e-10 -1.46386135e-10 -1.46386135e-10] [-2.27149977e-10 -2.27149977e-10 -2.27149977e-10] [ 2.27149977e-10 2.27149977e-10 -2.27149977e-10] [ 2.27149977e-10 -2.27149977e-10 2.27149977e-10] [-2.27149977e-10 2.27149977e-10 2.27149977e-10] [-2.27149977e-10 -2.27149977e-10 -2.27149977e-10] [ 2.27149977e-10 2.27149977e-10 -2.27149977e-10] [ 2.27149977e-10 -2.27149977e-10 2.27149977e-10] [-2.27149977e-10 2.27149977e-10 2.27149977e-10]] stress = [-1.07246493e-11 -1.07246493e-11 -1.07246493e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.515059706295221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0