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 15:26:53 -59.097054 27.696597 BFGS: 1 15:26:53 -68.756512 12.918397 BFGS: 2 15:26:53 -70.212191 4.087404 BFGS: 3 15:26:53 -70.273696 2.570729 BFGS: 4 15:26:53 -70.321042 0.176019 BFGS: 5 15:26:54 -70.321672 0.110501 BFGS: 6 15:26:54 -70.324115 0.340462 BFGS: 7 15:26:54 -70.329680 0.775337 BFGS: 8 15:26:54 -70.338339 1.149514 BFGS: 9 15:26:54 -70.347569 1.308470 BFGS: 10 15:26:54 -70.357699 1.310376 BFGS: 11 15:26:54 -70.368268 1.188340 BFGS: 12 15:26:54 -70.378309 0.980165 BFGS: 13 15:26:54 -70.386765 0.740452 BFGS: 14 15:26:54 -70.393151 0.519431 BFGS: 15 15:26:54 -70.397609 0.339460 BFGS: 16 15:26:54 -70.400490 0.198068 BFGS: 17 15:26:54 -70.402084 0.081842 BFGS: 18 15:26:54 -70.402583 0.039135 BFGS: 19 15:26:54 -70.402661 0.040803 BFGS: 20 15:26:54 -70.402842 0.076432 BFGS: 21 15:26:54 -70.403253 0.128613 BFGS: 22 15:26:54 -70.404212 0.200938 BFGS: 23 15:26:54 -70.405128 0.254776 BFGS: 24 15:26:54 -70.407776 0.235043 BFGS: 25 15:26:54 -70.410475 0.030358 BFGS: 26 15:26:54 -70.411179 0.182190 BFGS: 27 15:26:54 -70.411345 0.058237 BFGS: 28 15:26:54 -70.411413 0.026560 BFGS: 29 15:26:54 -70.411454 0.020022 BFGS: 30 15:26:54 -70.411496 0.025763 BFGS: 31 15:26:54 -70.411591 0.028602 BFGS: 32 15:26:54 -70.411794 0.025346 BFGS: 33 15:26:54 -70.412227 0.023022 BFGS: 34 15:26:54 -70.412880 0.043602 BFGS: 35 15:26:54 -70.413794 0.132463 BFGS: 36 15:26:54 -70.414668 0.196024 BFGS: 37 15:26:54 -70.415605 0.190114 BFGS: 38 15:26:54 -70.416641 0.137813 BFGS: 39 15:26:54 -70.417109 0.107530 BFGS: 40 15:26:54 -70.417256 0.021594 BFGS: 41 15:26:54 -70.417325 0.075239 BFGS: 42 15:26:54 -70.417391 0.003409 BFGS: 43 15:26:54 -70.417411 0.001077 BFGS: 44 15:26:54 -70.417414 0.002665 BFGS: 45 15:26:54 -70.417415 0.001758 BFGS: 46 15:26:54 -70.417416 0.001036 BFGS: 47 15:26:54 -70.417416 0.002208 BFGS: 48 15:26:54 -70.417418 0.004764 BFGS: 49 15:26:54 -70.417421 0.008448 BFGS: 50 15:26:54 -70.417426 0.013893 BFGS: 51 15:26:54 -70.417435 0.020238 BFGS: 52 15:26:54 -70.417447 0.023990 BFGS: 53 15:26:54 -70.417456 0.018850 BFGS: 54 15:26:54 -70.417457 0.005876 BFGS: 55 15:26:54 -70.417456 0.000164 BFGS: 56 15:26:54 -70.417456 0.000099 BFGS: 57 15:26:55 -70.417456 0.000005 BFGS: 58 15:26:55 -70.417456 0.000000 BFGS: 59 15:26:55 -70.417456 0.000000 Minimization converged after 59 steps. Maximum force component: 3.229008934845388e-09 eV/Angstrom Maximum stress component: 9.95573134726317e-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 6.26448510e-53 5.00000000e-01] [0.00000000e+00 8.04239896e-01 1.02094749e-01] [3.54563649e-35 6.95760104e-01 6.02094749e-01] [0.00000000e+00 3.04239896e-01 3.97905251e-01] [0.00000000e+00 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([[5.850328191560929, 4.437263737437675e-36, 0.0], [-7.657931862822733e-35, 5.333169181508281, 0.0], [0.0, 0.0, 7.026093403362338]]) 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] [-4.63655466e-44 3.22900893e-09 -2.34887525e-09] [ 4.63655466e-44 -3.22900893e-09 -2.34887525e-09] [-2.25346445e-33 3.22900893e-09 2.34887525e-09] [ 4.63655466e-44 -3.22900893e-09 2.34887525e-09] [-4.63655466e-44 3.22900893e-09 -2.34887525e-09] [ 4.92635024e-44 -3.22900893e-09 -2.34887525e-09] [-4.63655466e-44 3.22900893e-09 2.34887525e-09] [ 4.63655466e-44 -3.22900893e-09 2.34887525e-09]] stress = [-3.09101255e-11 9.95573135e-11 3.59946996e-11 0.00000000e+00 0.00000000e+00 6.32084079e-33] energy per atom = -5.77573545475283 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0