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 13:33:06 -21.732964 68.488994 BFGS: 1 13:33:06 -34.579928 32.905872 BFGS: 2 13:33:06 -34.356133 14.703172 BFGS: 3 13:33:06 -35.333504 15.392097 BFGS: 4 13:33:06 -30.603420 61.757486 BFGS: 5 13:33:06 -35.874290 7.167010 BFGS: 6 13:33:06 -35.943677 0.043095 BFGS: 7 13:33:06 -35.943713 0.039148 BFGS: 8 13:33:06 -35.944146 0.320203 BFGS: 9 13:33:06 -35.944896 0.652114 BFGS: 10 13:33:06 -35.946252 0.951999 BFGS: 11 13:33:06 -35.947676 0.895648 BFGS: 12 13:33:06 -35.948930 0.412502 BFGS: 13 13:33:06 -35.949146 0.053739 BFGS: 14 13:33:06 -35.949149 0.003143 BFGS: 15 13:33:06 -35.949149 0.004669 BFGS: 16 13:33:06 -35.949152 0.030212 BFGS: 17 13:33:06 -35.949159 0.058203 BFGS: 18 13:33:06 -35.949182 0.108319 BFGS: 19 13:33:06 -35.949239 0.173601 BFGS: 20 13:33:07 -35.949395 0.221697 BFGS: 21 13:33:07 -35.949577 0.150421 BFGS: 22 13:33:07 -35.949702 0.073167 BFGS: 23 13:33:07 -35.949765 0.050070 BFGS: 24 13:33:07 -35.949804 0.051344 BFGS: 25 13:33:07 -35.949805 0.015073 BFGS: 26 13:33:07 -35.949806 0.015646 BFGS: 27 13:33:07 -35.949808 0.004886 BFGS: 28 13:33:07 -35.949808 0.001987 BFGS: 29 13:33:07 -35.949808 0.006819 BFGS: 30 13:33:07 -35.949808 0.013660 BFGS: 31 13:33:07 -35.949809 0.022742 BFGS: 32 13:33:07 -35.949811 0.029949 BFGS: 33 13:33:07 -35.949813 0.027576 BFGS: 34 13:33:07 -35.949814 0.013165 BFGS: 35 13:33:07 -35.949814 0.001595 BFGS: 36 13:33:07 -35.949814 0.000344 BFGS: 37 13:33:07 -35.949814 0.000463 BFGS: 38 13:33:07 -35.949814 0.000880 BFGS: 39 13:33:07 -35.949814 0.001600 BFGS: 40 13:33:07 -35.949814 0.002801 BFGS: 41 13:33:07 -35.949815 0.004714 BFGS: 42 13:33:07 -35.949815 0.007726 BFGS: 43 13:33:07 -35.949816 0.011667 BFGS: 44 13:33:07 -35.949819 0.010811 BFGS: 45 13:33:07 -35.949821 0.040391 BFGS: 46 13:33:07 -35.949824 0.002774 BFGS: 47 13:33:07 -35.949827 0.004041 BFGS: 48 13:33:07 -35.949828 0.026446 BFGS: 49 13:33:07 -35.949828 0.005492 BFGS: 50 13:33:07 -35.949829 0.004820 BFGS: 51 13:33:07 -35.949829 0.006084 BFGS: 52 13:33:07 -35.949829 0.000258 BFGS: 53 13:33:07 -35.949829 0.000166 BFGS: 54 13:33:07 -35.949829 0.000007 BFGS: 55 13:33:07 -35.949829 0.000000 BFGS: 56 13:33:07 -35.949829 0.000000 BFGS: 57 13:33:07 -35.949829 0.000000 Minimization converged after 57 steps. Maximum force component: 5.621731331119217e-10 eV/Angstrom Maximum stress component: 1.8632248752084727e-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 1.81420035e-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([[4.4675636857450804, 2.7979980577037064e-34, 0.0], [1.7798339887604807e-34, 4.467563685413523, 0.0], [0.0, 0.0, 5.311499374503566]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.59536533e-10 5.62173133e-10 -4.09183028e-33] [-5.59536533e-10 -5.62173133e-10 4.09183028e-33] [-5.59536533e-10 5.62173133e-10 -2.04591514e-33] [ 5.59536533e-10 -5.62173133e-10 4.09183028e-33]] stress = [-1.85243411e-11 -1.86322488e-11 -1.87936109e-13 0.00000000e+00 0.00000000e+00 -4.29893694e-48] energy per atom = -5.884171776304298 =============================================== 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.