element(s): ['C', 'O'] AFLOW prototype label: AB2_oC12_64_a_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3891', '0.93438608', '1.3091054', '0.8226447', '0.10836104'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.8226447 0.10836104]] spacegroup = 64 cell = [[5.3891, 0, 0], [0, 5.0355, 0], [0, 0, 7.0549]] ========================================= Step Time Energy fmax BFGS: 0 13:26:13 -59.097054 27.696597 BFGS: 1 13:26:13 -68.756512 12.918397 BFGS: 2 13:26:13 -70.212191 4.087404 BFGS: 3 13:26:13 -70.273696 2.570729 BFGS: 4 13:26:13 -70.321042 0.176019 BFGS: 5 13:26:13 -70.321672 0.110501 BFGS: 6 13:26:13 -70.324115 0.340462 BFGS: 7 13:26:13 -70.329680 0.775337 BFGS: 8 13:26:13 -70.338339 1.149514 BFGS: 9 13:26:13 -70.347569 1.308470 BFGS: 10 13:26:13 -70.357699 1.310376 BFGS: 11 13:26:13 -70.368268 1.188340 BFGS: 12 13:26:13 -70.378309 0.980165 BFGS: 13 13:26:13 -70.386765 0.740452 BFGS: 14 13:26:13 -70.393151 0.519431 BFGS: 15 13:26:13 -70.397609 0.339460 BFGS: 16 13:26:13 -70.400490 0.198068 BFGS: 17 13:26:13 -70.402084 0.081842 BFGS: 18 13:26:13 -70.402583 0.039135 BFGS: 19 13:26:13 -70.402661 0.040803 BFGS: 20 13:26:13 -70.402842 0.076432 BFGS: 21 13:26:13 -70.403253 0.128613 BFGS: 22 13:26:13 -70.404212 0.200938 BFGS: 23 13:26:13 -70.405128 0.254776 BFGS: 24 13:26:13 -70.407776 0.235043 BFGS: 25 13:26:13 -70.410475 0.030358 BFGS: 26 13:26:13 -70.411179 0.182190 BFGS: 27 13:26:13 -70.411345 0.058237 BFGS: 28 13:26:14 -70.411413 0.026560 BFGS: 29 13:26:14 -70.411454 0.020022 BFGS: 30 13:26:14 -70.411496 0.025763 BFGS: 31 13:26:14 -70.411591 0.028602 BFGS: 32 13:26:14 -70.411794 0.025346 BFGS: 33 13:26:14 -70.412227 0.023022 BFGS: 34 13:26:14 -70.412880 0.043602 BFGS: 35 13:26:14 -70.413794 0.132463 BFGS: 36 13:26:14 -70.414668 0.196024 BFGS: 37 13:26:14 -70.415605 0.190114 BFGS: 38 13:26:14 -70.416641 0.137813 BFGS: 39 13:26:14 -70.417109 0.107530 BFGS: 40 13:26:14 -70.417256 0.021594 BFGS: 41 13:26:14 -70.417325 0.075239 BFGS: 42 13:26:14 -70.417391 0.003409 BFGS: 43 13:26:14 -70.417411 0.001077 BFGS: 44 13:26:14 -70.417414 0.002665 BFGS: 45 13:26:14 -70.417415 0.001758 BFGS: 46 13:26:14 -70.417416 0.001036 BFGS: 47 13:26:14 -70.417416 0.002208 BFGS: 48 13:26:14 -70.417418 0.004764 BFGS: 49 13:26:14 -70.417421 0.008448 BFGS: 50 13:26:14 -70.417426 0.013893 BFGS: 51 13:26:14 -70.417435 0.020238 BFGS: 52 13:26:14 -70.417447 0.023990 BFGS: 53 13:26:14 -70.417456 0.018850 BFGS: 54 13:26:14 -70.417457 0.005876 BFGS: 55 13:26:14 -70.417456 0.000164 BFGS: 56 13:26:14 -70.417456 0.000099 BFGS: 57 13:26:14 -70.417456 0.000005 BFGS: 58 13:26:14 -70.417456 0.000000 BFGS: 59 13:26:14 -70.417456 0.000000 Minimization converged after 59 steps. Maximum force component: 3.2287531676071752e-09 eV/Angstrom Maximum stress component: 9.954722655570462e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 8.04239896e-01 1.02094749e-01] [0.00000000e+00 6.95760104e-01 6.02094749e-01] [2.35593799e-33 3.04239896e-01 3.97905251e-01] [3.33776294e-33 1.95760104e-01 8.97905251e-01] [5.00000000e-01 3.04239896e-01 1.02094749e-01] [5.00000000e-01 1.95760104e-01 6.02094749e-01] [5.00000000e-01 8.04239896e-01 3.97905251e-01] [5.00000000e-01 6.95760104e-01 8.97905251e-01]] cellpar = Cell([[5.8503281915609, 6.771618192012276e-35, 0.0], [3.390645517396903e-35, 5.333169181508299, 0.0], [0.0, 0.0, 7.0260934033623546]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.25346445e-33 3.22875317e-09 -2.34870442e-09] [-2.05273020e-44 -3.22875317e-09 -2.34870442e-09] [-2.25346445e-33 3.22875317e-09 2.34870442e-09] [-6.76039335e-33 -3.22875317e-09 2.34870442e-09] [ 1.69009834e-33 3.22875317e-09 -2.34870442e-09] [-2.18102923e-44 -3.22875317e-09 -2.34870442e-09] [-2.25346445e-33 3.22875317e-09 2.34870442e-09] [-6.76039335e-33 -3.22875317e-09 2.34870442e-09]] stress = [-3.09102981e-11 9.95472266e-11 3.59901267e-11 0.00000000e+00 0.00000000e+00 3.95052550e-34] energy per atom = -5.775735454752826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0