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 13:32:31 -59.097054 27.6966 BFGS: 1 13:32:31 -68.756512 12.9184 BFGS: 2 13:32:31 -70.212191 4.0874 BFGS: 3 13:32:31 -70.273696 2.5707 BFGS: 4 13:32:31 -70.321042 0.1760 BFGS: 5 13:32:31 -70.321672 0.1105 BFGS: 6 13:32:31 -70.324115 0.3405 BFGS: 7 13:32:31 -70.329680 0.7753 BFGS: 8 13:32:31 -70.338339 1.1495 BFGS: 9 13:32:31 -70.347569 1.3085 BFGS: 10 13:32:31 -70.357699 1.3104 BFGS: 11 13:32:31 -70.368268 1.1883 BFGS: 12 13:32:31 -70.378309 0.9802 BFGS: 13 13:32:31 -70.386765 0.7405 BFGS: 14 13:32:31 -70.393151 0.5194 BFGS: 15 13:32:31 -70.397609 0.3395 BFGS: 16 13:32:31 -70.400490 0.1981 BFGS: 17 13:32:31 -70.402084 0.0818 BFGS: 18 13:32:31 -70.402583 0.0391 BFGS: 19 13:32:31 -70.402661 0.0408 BFGS: 20 13:32:31 -70.402842 0.0764 BFGS: 21 13:32:32 -70.403253 0.1286 BFGS: 22 13:32:32 -70.404212 0.2009 BFGS: 23 13:32:32 -70.405128 0.2548 BFGS: 24 13:32:32 -70.407776 0.2350 BFGS: 25 13:32:32 -70.410475 0.0304 BFGS: 26 13:32:32 -70.411179 0.1822 BFGS: 27 13:32:32 -70.411345 0.0582 BFGS: 28 13:32:32 -70.411413 0.0266 BFGS: 29 13:32:32 -70.411454 0.0200 BFGS: 30 13:32:32 -70.411496 0.0258 BFGS: 31 13:32:32 -70.411591 0.0286 BFGS: 32 13:32:32 -70.411794 0.0253 BFGS: 33 13:32:32 -70.412227 0.0230 BFGS: 34 13:32:32 -70.412880 0.0436 BFGS: 35 13:32:32 -70.413794 0.1325 BFGS: 36 13:32:32 -70.414668 0.1960 BFGS: 37 13:32:32 -70.415605 0.1901 BFGS: 38 13:32:32 -70.416641 0.1378 BFGS: 39 13:32:32 -70.417109 0.1075 BFGS: 40 13:32:32 -70.417256 0.0216 BFGS: 41 13:32:32 -70.417325 0.0752 BFGS: 42 13:32:32 -70.417391 0.0034 BFGS: 43 13:32:32 -70.417411 0.0011 BFGS: 44 13:32:32 -70.417414 0.0027 BFGS: 45 13:32:32 -70.417415 0.0018 BFGS: 46 13:32:32 -70.417416 0.0010 BFGS: 47 13:32:32 -70.417416 0.0022 BFGS: 48 13:32:32 -70.417418 0.0048 BFGS: 49 13:32:32 -70.417421 0.0084 BFGS: 50 13:32:32 -70.417426 0.0139 BFGS: 51 13:32:32 -70.417435 0.0202 BFGS: 52 13:32:32 -70.417447 0.0240 BFGS: 53 13:32:32 -70.417456 0.0189 BFGS: 54 13:32:32 -70.417457 0.0059 BFGS: 55 13:32:32 -70.417456 0.0002 BFGS: 56 13:32:32 -70.417456 0.0001 BFGS: 57 13:32:32 -70.417456 0.0000 BFGS: 58 13:32:32 -70.417456 0.0000 BFGS: 59 13:32:32 -70.417456 0.0000 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