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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 16:58:32 -125.133571 15.4450 BFGS: 1 16:58:32 -127.835873 9.5353 BFGS: 2 16:58:32 -129.437089 6.3580 BFGS: 3 16:58:32 -131.199070 5.9519 BFGS: 4 16:58:32 -131.957058 9.0825 BFGS: 5 16:58:32 -133.019179 5.8865 BFGS: 6 16:58:32 -132.427676 6.6112 BFGS: 7 16:58:33 -133.097334 6.2123 BFGS: 8 16:58:33 -132.764420 7.1625 BFGS: 9 16:58:33 -133.256194 1.5835 BFGS: 10 16:58:33 -133.222195 2.7837 BFGS: 11 16:58:33 -133.277727 0.9439 BFGS: 12 16:58:33 -133.280692 0.6310 BFGS: 13 16:58:33 -133.283359 0.2342 BFGS: 14 16:58:33 -133.287458 0.3111 BFGS: 15 16:58:33 -133.291017 0.4329 BFGS: 16 16:58:33 -133.296208 0.3202 BFGS: 17 16:58:33 -133.299444 0.1498 BFGS: 18 16:58:34 -133.301372 0.1467 BFGS: 19 16:58:34 -133.302635 0.1741 BFGS: 20 16:58:34 -133.303640 0.1402 BFGS: 21 16:58:34 -133.304328 0.0704 BFGS: 22 16:58:34 -133.304635 0.0565 BFGS: 23 16:58:34 -133.304726 0.0370 BFGS: 24 16:58:34 -133.304755 0.0161 BFGS: 25 16:58:34 -133.304762 0.0035 BFGS: 26 16:58:34 -133.304763 0.0020 BFGS: 27 16:58:34 -133.304763 0.0017 BFGS: 28 16:58:34 -133.304764 0.0014 BFGS: 29 16:58:35 -133.304764 0.0027 BFGS: 30 16:58:35 -133.304764 0.0039 BFGS: 31 16:58:35 -133.304765 0.0035 BFGS: 32 16:58:35 -133.304765 0.0017 BFGS: 33 16:58:35 -133.304765 0.0006 BFGS: 34 16:58:35 -133.304765 0.0001 BFGS: 35 16:58:35 -133.304765 0.0000 BFGS: 36 16:58:35 -133.304765 0.0000 BFGS: 37 16:58:35 -133.304765 0.0000 BFGS: 38 16:58:35 -133.304765 0.0000 BFGS: 39 16:58:35 -133.304765 0.0000 BFGS: 40 16:58:35 -133.304765 0.0000 BFGS: 41 16:58:36 -133.304765 0.0000 Minimization converged after 41 steps. Maximum force component: 5.500135125457668e-09 eV/Angstrom Maximum stress component: 3.657328380725208e-10 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 = [[0.79850506 0.25 0.08277359] [0.70149494 0.75 0.58277359] [0.20149494 0.75 0.91722641] [0.29850506 0.25 0.41722641] [0.19684924 0.25 0.70393046] [0.30315076 0.75 0.20393046] [0.80315076 0.75 0.29606954] [0.69684924 0.25 0.79606954] [0.52448392 0.25 0.91332466] [0.97551608 0.75 0.41332466] [0.47551608 0.75 0.08667534] [0.02448392 0.25 0.58667534] [0.4611522 0.25 0.56767622] [0.0388478 0.75 0.06767622] [0.5388478 0.75 0.43232378] [0.9611522 0.25 0.93232378]] cellpar = Cell([[9.110278077209744, -2.1430066699062114e-35, 0.0], [-4.874111120233133e-35, 2.5581242092306704, 0.0], [0.0, 0.0, 4.243731135127001]]) forces = [[-2.30690508e-09 1.26125261e-30 1.44701585e-09] [ 2.30690508e-09 -1.51350313e-30 1.44701585e-09] [ 2.30690508e-09 -1.00900209e-30 -1.44701585e-09] [-2.30690508e-09 -5.04501045e-31 -1.44701585e-09] [ 5.34070589e-10 -7.56751567e-31 -7.22581552e-11] [-5.34070589e-10 -1.51350313e-30 -7.22581552e-11] [-5.34070589e-10 1.26125261e-30 7.22581552e-11] [ 5.34070589e-10 -1.51350313e-30 7.22581552e-11] [-1.64584305e-09 -2.01800418e-30 4.14722097e-09] [ 1.64584305e-09 -1.00900209e-30 4.14722097e-09] [ 1.64584305e-09 -2.01800418e-30 -4.14722097e-09] [-1.64584305e-09 -1.00900209e-30 -4.14722097e-09] [-3.72198367e-09 -1.00900209e-30 5.50013513e-09] [ 3.72198367e-09 -1.00900209e-30 5.50013513e-09] [ 3.72198367e-09 -2.01800418e-30 -5.50013513e-09] [-3.72198367e-09 1.00900209e-30 -5.50013513e-09]] stress = [2.04717381e-10 1.55279403e-10 3.65732838e-10 0.00000000e+00 0.00000000e+00 3.38491036e-32] energy per atom = -8.223311779546924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0