element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:10:27 -132.082397 8.716189 BFGS: 1 16:10:27 -133.766169 5.939314 BFGS: 2 16:10:27 -134.815031 5.504143 BFGS: 3 16:10:27 -135.692621 4.411502 BFGS: 4 16:10:27 -135.751655 7.209426 BFGS: 5 16:10:27 -136.790796 1.636955 BFGS: 6 16:10:27 -136.896516 1.254081 BFGS: 7 16:10:27 -136.950277 4.703161 BFGS: 8 16:10:28 -136.953930 1.766220 BFGS: 9 16:10:28 -137.002944 3.736880 BFGS: 10 16:10:28 -136.625651 5.580547 BFGS: 11 16:10:28 -137.172600 2.523860 BFGS: 12 16:10:28 -137.207128 0.825476 BFGS: 13 16:10:28 -137.204174 1.010612 BFGS: 14 16:10:28 -137.212847 0.264479 BFGS: 15 16:10:28 -137.214099 0.218106 BFGS: 16 16:10:28 -137.218889 0.337755 BFGS: 17 16:10:28 -137.221227 0.334865 BFGS: 18 16:10:28 -137.223080 0.350768 BFGS: 19 16:10:28 -137.225315 0.284572 BFGS: 20 16:10:29 -137.228037 0.264682 BFGS: 21 16:10:29 -137.229750 0.196913 BFGS: 22 16:10:29 -137.230304 0.071767 BFGS: 23 16:10:29 -137.230464 0.067050 BFGS: 24 16:10:29 -137.230564 0.049205 BFGS: 25 16:10:29 -137.230631 0.036404 BFGS: 26 16:10:29 -137.230676 0.021938 BFGS: 27 16:10:30 -137.230703 0.016678 BFGS: 28 16:10:30 -137.230716 0.015669 BFGS: 29 16:10:30 -137.230721 0.012852 BFGS: 30 16:10:30 -137.230725 0.008953 BFGS: 31 16:10:30 -137.230732 0.015095 BFGS: 32 16:10:30 -137.230744 0.026381 BFGS: 33 16:10:30 -137.230759 0.027884 BFGS: 34 16:10:30 -137.230768 0.015006 BFGS: 35 16:10:30 -137.230770 0.003238 BFGS: 36 16:10:31 -137.230770 0.000169 BFGS: 37 16:10:31 -137.230770 0.000011 BFGS: 38 16:10:31 -137.230770 0.000002 BFGS: 39 16:10:31 -137.230770 0.000001 BFGS: 40 16:10:31 -137.230770 0.000000 BFGS: 41 16:10:31 -137.230770 0.000000 BFGS: 42 16:10:31 -137.230770 0.000000 BFGS: 43 16:10:31 -137.230770 0.000000 Minimization converged after 43 steps. Maximum force component: 2.3427148385578004e-09 eV/Angstrom Maximum stress component: 5.6989931921645983e-11 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 = [[0.80112836 0.25 0.08275519] [0.69887164 0.75 0.58275519] [0.19887164 0.75 0.91724481] [0.30112836 0.25 0.41724481] [0.19326764 0.25 0.70236567] [0.30673236 0.75 0.20236567] [0.80673236 0.75 0.29763433] [0.69326764 0.25 0.79763433] [0.52617749 0.25 0.91091871] [0.97382251 0.75 0.41091871] [0.47382251 0.75 0.08908129] [0.02617749 0.25 0.58908129] [0.46029294 0.25 0.56704379] [0.03970706 0.75 0.06704379] [0.53970706 0.75 0.43295621] [0.96029294 0.25 0.93295621]] cellpar = Cell([[9.121407622852846, 4.888783905213354e-35, 0.0], [6.61542837387409e-36, 2.575683214457944, 0.0], [0.0, 0.0, 4.239976609396192]]) forces = [[ 1.74245313e-09 1.01592790e-30 -2.20587078e-09] [-1.74245313e-09 -3.04778369e-30 -2.20587078e-09] [-1.74245313e-09 1.01592790e-30 2.20587078e-09] [ 1.74245313e-09 -3.04778369e-30 2.20587078e-09] [ 1.66383572e-09 -5.07963948e-30 -1.01269132e-09] [-1.66383572e-09 -3.04778369e-30 -1.01269132e-09] [-1.66383572e-09 3.04778369e-30 1.01269132e-09] [ 1.66383572e-09 1.01592790e-30 1.01269132e-09] [-2.21608041e-09 -1.18774850e-44 2.28719148e-10] [ 2.21608041e-09 1.18774850e-44 2.28719148e-10] [ 2.21608041e-09 1.18774850e-44 -2.28719148e-10] [-2.21608041e-09 -1.18774850e-44 -2.28719148e-10] [ 2.10711297e-09 2.03185579e-30 -2.34271484e-09] [-2.10711297e-09 -3.04778369e-30 -2.34271484e-09] [-2.10711297e-09 -1.12934543e-44 2.34271484e-09] [ 2.10711297e-09 1.01592790e-30 2.34271484e-09]] stress = [2.73374944e-11 5.69899319e-11 2.11090218e-12 0.00000000e+00 0.00000000e+00 1.67886636e-32] energy per atom = -8.474031677240077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0