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 16:59:34 -132.082397 8.7162 BFGS: 1 16:59:34 -133.766169 5.9393 BFGS: 2 16:59:34 -134.815031 5.5041 BFGS: 3 16:59:35 -135.692621 4.4115 BFGS: 4 16:59:35 -135.751655 7.2094 BFGS: 5 16:59:35 -136.790796 1.6370 BFGS: 6 16:59:35 -136.896516 1.2541 BFGS: 7 16:59:35 -136.950277 4.7032 BFGS: 8 16:59:35 -136.953930 1.7662 BFGS: 9 16:59:35 -137.002944 3.7369 BFGS: 10 16:59:35 -136.625651 5.5805 BFGS: 11 16:59:35 -137.172600 2.5239 BFGS: 12 16:59:35 -137.207128 0.8255 BFGS: 13 16:59:36 -137.204174 1.0106 BFGS: 14 16:59:36 -137.212847 0.2645 BFGS: 15 16:59:36 -137.214099 0.2181 BFGS: 16 16:59:36 -137.218889 0.3378 BFGS: 17 16:59:36 -137.221227 0.3349 BFGS: 18 16:59:36 -137.223080 0.3508 BFGS: 19 16:59:36 -137.225315 0.2846 BFGS: 20 16:59:36 -137.228037 0.2647 BFGS: 21 16:59:36 -137.229750 0.1969 BFGS: 22 16:59:36 -137.230304 0.0718 BFGS: 23 16:59:36 -137.230464 0.0671 BFGS: 24 16:59:37 -137.230564 0.0492 BFGS: 25 16:59:37 -137.230631 0.0364 BFGS: 26 16:59:37 -137.230676 0.0219 BFGS: 27 16:59:37 -137.230703 0.0167 BFGS: 28 16:59:37 -137.230716 0.0157 BFGS: 29 16:59:37 -137.230721 0.0129 BFGS: 30 16:59:37 -137.230725 0.0090 BFGS: 31 16:59:37 -137.230732 0.0151 BFGS: 32 16:59:37 -137.230744 0.0264 BFGS: 33 16:59:37 -137.230759 0.0279 BFGS: 34 16:59:37 -137.230768 0.0150 BFGS: 35 16:59:38 -137.230770 0.0032 BFGS: 36 16:59:38 -137.230770 0.0002 BFGS: 37 16:59:38 -137.230770 0.0000 BFGS: 38 16:59:38 -137.230770 0.0000 BFGS: 39 16:59:38 -137.230770 0.0000 BFGS: 40 16:59:38 -137.230770 0.0000 BFGS: 41 16:59:38 -137.230770 0.0000 BFGS: 42 16:59:38 -137.230770 0.0000 BFGS: 43 16:59:38 -137.230770 0.0000 Minimization converged after 43 steps. Maximum force component: 2.3429301500647326e-09 eV/Angstrom Maximum stress component: 5.702264938700947e-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, 1.6504058399615508e-35, 0.0], [-3.142270457474154e-35, 2.575683214457944, 0.0], [0.0, 0.0, 4.239976609396193]]) forces = [[ 1.74278896e-09 2.03185579e-30 -2.20598436e-09] [-1.74278896e-09 -2.03185579e-30 -2.20598436e-09] [-1.74278896e-09 -2.03185579e-30 2.20598436e-09] [ 1.74278896e-09 2.03185579e-30 2.20598436e-09] [ 1.66408138e-09 3.04778369e-30 -1.01260514e-09] [-1.66408138e-09 -2.53981974e-30 -1.01260514e-09] [-1.66408138e-09 1.01592790e-30 1.01260514e-09] [ 1.66408138e-09 3.01094934e-45 1.01260514e-09] [-2.21631572e-09 -1.01592790e-30 2.28620998e-10] [ 2.21631572e-09 4.01014904e-45 2.28620998e-10] [ 2.21631572e-09 1.01592790e-30 -2.28620998e-10] [-2.21631572e-09 -2.03185579e-30 -2.28620998e-10] [ 2.10702984e-09 3.81240978e-45 -2.34293015e-09] [-2.10702984e-09 -3.81240978e-45 -2.34293015e-09] [-2.10702984e-09 -3.81240978e-45 2.34293015e-09] [ 2.10702984e-09 3.81240978e-45 2.34293015e-09]] stress = [2.73684057e-11 5.70226494e-11 2.14735440e-12 0.00000000e+00 0.00000000e+00 2.78417656e-46] energy per atom = -8.474031677240061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0