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 09:44:46 -132.082397 8.716189 BFGS: 1 09:44:46 -133.766169 5.939314 BFGS: 2 09:44:46 -134.815031 5.504143 BFGS: 3 09:44:46 -135.692621 4.411502 BFGS: 4 09:44:46 -135.751655 7.209426 BFGS: 5 09:44:47 -136.790796 1.636955 BFGS: 6 09:44:47 -136.896516 1.254081 BFGS: 7 09:44:47 -136.950277 4.703161 BFGS: 8 09:44:47 -136.953930 1.766220 BFGS: 9 09:44:47 -137.002944 3.736880 BFGS: 10 09:44:47 -136.625651 5.580547 BFGS: 11 09:44:47 -137.172600 2.523860 BFGS: 12 09:44:47 -137.207128 0.825476 BFGS: 13 09:44:47 -137.204174 1.010612 BFGS: 14 09:44:47 -137.212847 0.264479 BFGS: 15 09:44:48 -137.214099 0.218106 BFGS: 16 09:44:48 -137.218889 0.337755 BFGS: 17 09:44:48 -137.221227 0.334865 BFGS: 18 09:44:48 -137.223080 0.350768 BFGS: 19 09:44:48 -137.225315 0.284572 BFGS: 20 09:44:48 -137.228037 0.264682 BFGS: 21 09:44:48 -137.229750 0.196913 BFGS: 22 09:44:48 -137.230304 0.071767 BFGS: 23 09:44:48 -137.230464 0.067050 BFGS: 24 09:44:48 -137.230564 0.049205 BFGS: 25 09:44:48 -137.230631 0.036404 BFGS: 26 09:44:49 -137.230676 0.021938 BFGS: 27 09:44:49 -137.230703 0.016678 BFGS: 28 09:44:49 -137.230716 0.015669 BFGS: 29 09:44:49 -137.230721 0.012852 BFGS: 30 09:44:49 -137.230725 0.008953 BFGS: 31 09:44:49 -137.230732 0.015095 BFGS: 32 09:44:49 -137.230744 0.026381 BFGS: 33 09:44:49 -137.230759 0.027884 BFGS: 34 09:44:49 -137.230768 0.015006 BFGS: 35 09:44:49 -137.230770 0.003238 BFGS: 36 09:44:49 -137.230770 0.000169 BFGS: 37 09:44:50 -137.230770 0.000011 BFGS: 38 09:44:50 -137.230770 0.000002 BFGS: 39 09:44:50 -137.230770 0.000001 BFGS: 40 09:44:50 -137.230770 0.000000 BFGS: 41 09:44:50 -137.230770 0.000000 BFGS: 42 09:44:50 -137.230770 0.000000 BFGS: 43 09:44:50 -137.230770 0.000000 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