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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 16:26:16 -59.097054 27.696597 BFGS: 1 16:26:16 -68.756512 12.918397 BFGS: 2 16:26:16 -70.212191 4.087404 BFGS: 3 16:26:16 -70.273696 2.570729 BFGS: 4 16:26:17 -70.321042 0.176019 BFGS: 5 16:26:17 -70.321672 0.110501 BFGS: 6 16:26:17 -70.324115 0.340462 BFGS: 7 16:26:17 -70.329680 0.775337 BFGS: 8 16:26:17 -70.338339 1.149514 BFGS: 9 16:26:17 -70.347569 1.308470 BFGS: 10 16:26:18 -70.357699 1.310376 BFGS: 11 16:26:18 -70.368268 1.188340 BFGS: 12 16:26:18 -70.378309 0.980165 BFGS: 13 16:26:18 -70.386765 0.740452 BFGS: 14 16:26:18 -70.393151 0.519431 BFGS: 15 16:26:19 -70.397609 0.339460 BFGS: 16 16:26:19 -70.400490 0.198068 BFGS: 17 16:26:19 -70.402084 0.081842 BFGS: 18 16:26:19 -70.402583 0.039135 BFGS: 19 16:26:19 -70.402661 0.040803 BFGS: 20 16:26:19 -70.402842 0.076432 BFGS: 21 16:26:20 -70.403253 0.128613 BFGS: 22 16:26:20 -70.404212 0.200938 BFGS: 23 16:26:20 -70.405128 0.254776 BFGS: 24 16:26:20 -70.407776 0.235043 BFGS: 25 16:26:20 -70.410475 0.030358 BFGS: 26 16:26:20 -70.411179 0.182190 BFGS: 27 16:26:21 -70.411345 0.058237 BFGS: 28 16:26:21 -70.411413 0.026560 BFGS: 29 16:26:21 -70.411454 0.020022 BFGS: 30 16:26:21 -70.411496 0.025763 BFGS: 31 16:26:22 -70.411591 0.028602 BFGS: 32 16:26:22 -70.411794 0.025346 BFGS: 33 16:26:22 -70.412227 0.023022 BFGS: 34 16:26:22 -70.412880 0.043602 BFGS: 35 16:26:22 -70.413794 0.132463 BFGS: 36 16:26:22 -70.414668 0.196024 BFGS: 37 16:26:23 -70.415605 0.190114 BFGS: 38 16:26:23 -70.416641 0.137813 BFGS: 39 16:26:23 -70.417109 0.107530 BFGS: 40 16:26:23 -70.417256 0.021594 BFGS: 41 16:26:23 -70.417325 0.075239 BFGS: 42 16:26:24 -70.417391 0.003409 BFGS: 43 16:26:24 -70.417411 0.001077 BFGS: 44 16:26:24 -70.417414 0.002665 BFGS: 45 16:26:24 -70.417415 0.001758 BFGS: 46 16:26:24 -70.417416 0.001036 BFGS: 47 16:26:25 -70.417416 0.002208 BFGS: 48 16:26:25 -70.417418 0.004764 BFGS: 49 16:26:25 -70.417421 0.008448 BFGS: 50 16:26:25 -70.417426 0.013893 BFGS: 51 16:26:25 -70.417435 0.020238 BFGS: 52 16:26:25 -70.417447 0.023990 BFGS: 53 16:26:26 -70.417456 0.018850 BFGS: 54 16:26:26 -70.417457 0.005876 BFGS: 55 16:26:26 -70.417456 0.000164 BFGS: 56 16:26:26 -70.417456 0.000099 BFGS: 57 16:26:26 -70.417456 0.000005 BFGS: 58 16:26:26 -70.417456 0.000000 BFGS: 59 16:26:27 -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