element(s): ['C', 'O'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4189', '1.0212949', '1.1326801', '0.18508616', '0.18705273'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.18508616 0.18705273 0. ]] spacegroup = 58 cell = [[4.4189, 0, 0], [0, 4.513, 0], [0, 0, 5.0052]] ========================================= Step Time Energy fmax BFGS: 0 13:41:34 -21.732964 68.4890 BFGS: 1 13:41:34 -34.579928 32.9059 BFGS: 2 13:41:34 -34.356133 14.7032 BFGS: 3 13:41:34 -35.333504 15.3921 BFGS: 4 13:41:34 -30.603420 61.7575 BFGS: 5 13:41:34 -35.874290 7.1670 BFGS: 6 13:41:34 -35.943677 0.0431 BFGS: 7 13:41:34 -35.943713 0.0391 BFGS: 8 13:41:34 -35.944146 0.3202 BFGS: 9 13:41:34 -35.944896 0.6521 BFGS: 10 13:41:34 -35.946252 0.9520 BFGS: 11 13:41:34 -35.947676 0.8956 BFGS: 12 13:41:34 -35.948930 0.4125 BFGS: 13 13:41:34 -35.949146 0.0537 BFGS: 14 13:41:34 -35.949149 0.0031 BFGS: 15 13:41:34 -35.949149 0.0047 BFGS: 16 13:41:34 -35.949152 0.0302 BFGS: 17 13:41:34 -35.949159 0.0582 BFGS: 18 13:41:34 -35.949182 0.1083 BFGS: 19 13:41:34 -35.949239 0.1736 BFGS: 20 13:41:34 -35.949395 0.2217 BFGS: 21 13:41:34 -35.949577 0.1504 BFGS: 22 13:41:34 -35.949702 0.0732 BFGS: 23 13:41:34 -35.949765 0.0501 BFGS: 24 13:41:34 -35.949804 0.0513 BFGS: 25 13:41:34 -35.949805 0.0151 BFGS: 26 13:41:34 -35.949806 0.0156 BFGS: 27 13:41:34 -35.949808 0.0049 BFGS: 28 13:41:34 -35.949808 0.0020 BFGS: 29 13:41:34 -35.949808 0.0068 BFGS: 30 13:41:34 -35.949808 0.0137 BFGS: 31 13:41:34 -35.949809 0.0227 BFGS: 32 13:41:34 -35.949811 0.0299 BFGS: 33 13:41:34 -35.949813 0.0276 BFGS: 34 13:41:34 -35.949814 0.0132 BFGS: 35 13:41:34 -35.949814 0.0016 BFGS: 36 13:41:34 -35.949814 0.0003 BFGS: 37 13:41:34 -35.949814 0.0005 BFGS: 38 13:41:34 -35.949814 0.0009 BFGS: 39 13:41:34 -35.949814 0.0016 BFGS: 40 13:41:34 -35.949814 0.0028 BFGS: 41 13:41:34 -35.949815 0.0047 BFGS: 42 13:41:34 -35.949815 0.0077 BFGS: 43 13:41:34 -35.949816 0.0117 BFGS: 44 13:41:34 -35.949819 0.0108 BFGS: 45 13:41:34 -35.949821 0.0404 BFGS: 46 13:41:34 -35.949824 0.0028 BFGS: 47 13:41:34 -35.949827 0.0040 BFGS: 48 13:41:34 -35.949828 0.0264 BFGS: 49 13:41:34 -35.949828 0.0055 BFGS: 50 13:41:34 -35.949829 0.0048 BFGS: 51 13:41:34 -35.949829 0.0061 BFGS: 52 13:41:34 -35.949829 0.0003 BFGS: 53 13:41:34 -35.949829 0.0002 BFGS: 54 13:41:34 -35.949829 0.0000 BFGS: 55 13:41:34 -35.949829 0.0000 BFGS: 56 13:41:34 -35.949829 0.0000 BFGS: 57 13:41:34 -35.949829 0.0000 Minimization converged after 57 steps. Maximum force component: 5.619738874783766e-10 eV/Angstrom Maximum stress component: 1.8625683885103182e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.97638101e-01 1.97638101e-01 1.80120999e-34] [8.02361899e-01 8.02361899e-01 0.00000000e+00] [3.02361899e-01 6.97638101e-01 5.00000000e-01] [6.97638101e-01 3.02361899e-01 5.00000000e-01]] cellpar = Cell([[4.467563685744782, 1.2283957331381619e-34, 0.0], [1.5641501659084154e-34, 4.467563685413753, 0.0], [0.0, 0.0, 5.311499374503634]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.59338140e-10 5.61973887e-10 0.00000000e+00] [-5.59338140e-10 -5.61973887e-10 0.00000000e+00] [-5.59338140e-10 5.61973887e-10 0.00000000e+00] [ 5.59338140e-10 -5.61973887e-10 0.00000000e+00]] stress = [-1.85179137e-11 -1.86256839e-11 -1.87739232e-13 0.00000000e+00 0.00000000e+00 -1.26476229e-30] energy per atom = -5.884171776304297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.