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 14:39:01 -64.359458 8.0256 BFGS: 1 14:39:01 -67.069748 4.6509 BFGS: 2 14:39:01 -69.000769 2.1726 BFGS: 3 14:39:01 -70.198101 1.6766 BFGS: 4 14:39:01 -70.653849 1.4643 BFGS: 5 14:39:01 -70.869442 1.3126 BFGS: 6 14:39:01 -71.014205 1.1871 BFGS: 7 14:39:01 -71.138996 1.0751 BFGS: 8 14:39:01 -71.258007 0.9712 BFGS: 9 14:39:02 -71.374947 0.8733 BFGS: 10 14:39:02 -71.490287 0.7800 BFGS: 11 14:39:02 -71.603304 0.6906 BFGS: 12 14:39:02 -71.712706 0.6046 BFGS: 13 14:39:02 -71.816866 0.5215 BFGS: 14 14:39:02 -71.913945 0.4411 BFGS: 15 14:39:02 -72.001984 0.3921 BFGS: 16 14:39:02 -72.078995 0.3337 BFGS: 17 14:39:02 -72.143050 0.2671 BFGS: 18 14:39:02 -72.192348 0.1934 BFGS: 19 14:39:02 -72.225244 0.1169 BFGS: 20 14:39:02 -72.240154 0.0361 BFGS: 21 14:39:02 -72.240887 0.0094 BFGS: 22 14:39:02 -72.240918 0.0055 BFGS: 23 14:39:02 -72.240955 0.0013 BFGS: 24 14:39:03 -72.240955 0.0004 BFGS: 25 14:39:03 -72.240955 0.0001 BFGS: 26 14:39:03 -72.240955 0.0000 BFGS: 27 14:39:03 -72.240955 0.0000 BFGS: 28 14:39:03 -72.240955 0.0000 BFGS: 29 14:39:03 -72.240955 0.0000 Minimization converged after 29 steps. Maximum force component: 2.2714601773057195e-10 eV/Angstrom Maximum stress component: 1.07244914497021e-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 = [[ 1.46387550e-10 1.46387550e-10 1.46387550e-10] [-1.46387550e-10 -1.46387550e-10 1.46387550e-10] [-1.46387550e-10 1.46387550e-10 -1.46387550e-10] [ 1.46387550e-10 -1.46387550e-10 -1.46387550e-10] [ 1.46387550e-10 1.46387550e-10 1.46387550e-10] [-1.46387550e-10 -1.46387550e-10 1.46387550e-10] [-1.46387550e-10 1.46387550e-10 -1.46387550e-10] [ 1.46387550e-10 -1.46387550e-10 -1.46387550e-10] [-2.27146018e-10 -2.27146018e-10 -2.27146018e-10] [ 2.27146018e-10 2.27146018e-10 -2.27146018e-10] [ 2.27146018e-10 -2.27146018e-10 2.27146018e-10] [-2.27146018e-10 2.27146018e-10 2.27146018e-10] [-2.27146018e-10 -2.27146018e-10 -2.27146018e-10] [ 2.27146018e-10 2.27146018e-10 -2.27146018e-10] [ 2.27146018e-10 -2.27146018e-10 2.27146018e-10] [-2.27146018e-10 2.27146018e-10 2.27146018e-10]] stress = [-1.07244914e-11 -1.07244914e-11 -1.07244914e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.515059706295223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0