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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 13:41:33 -29.535296 27.7214 BFGS: 1 13:41:33 -34.477267 11.6147 BFGS: 2 13:41:33 -35.172216 1.1940 BFGS: 3 13:41:33 -35.172999 1.0746 BFGS: 4 13:41:33 -35.176949 0.0893 BFGS: 5 13:41:33 -35.177168 0.0885 BFGS: 6 13:41:33 -35.181604 0.6296 BFGS: 7 13:41:33 -35.186404 0.8790 BFGS: 8 13:41:33 -35.190952 0.8418 BFGS: 9 13:41:33 -35.194744 0.6316 BFGS: 10 13:41:33 -35.197151 0.3120 BFGS: 11 13:41:33 -35.197774 0.0341 BFGS: 12 13:41:33 -35.197782 0.0020 BFGS: 13 13:41:33 -35.197782 0.0021 BFGS: 14 13:41:33 -35.197781 0.0022 BFGS: 15 13:41:33 -35.197781 0.0064 BFGS: 16 13:41:33 -35.197783 0.0172 BFGS: 17 13:41:33 -35.197788 0.0319 BFGS: 18 13:41:33 -35.197804 0.0527 BFGS: 19 13:41:33 -35.197838 0.0690 BFGS: 20 13:41:33 -35.197888 0.0604 BFGS: 21 13:41:33 -35.197924 0.0339 BFGS: 22 13:41:33 -35.197938 0.0149 BFGS: 23 13:41:33 -35.197942 0.0032 BFGS: 24 13:41:33 -35.197943 0.0058 BFGS: 25 13:41:33 -35.197945 0.0127 BFGS: 26 13:41:33 -35.197949 0.0233 BFGS: 27 13:41:33 -35.197960 0.0372 BFGS: 28 13:41:33 -35.197984 0.0480 BFGS: 29 13:41:33 -35.198014 0.0456 BFGS: 30 13:41:33 -35.198034 0.0338 BFGS: 31 13:41:33 -35.198045 0.0138 BFGS: 32 13:41:33 -35.198048 0.0020 BFGS: 33 13:41:33 -35.198047 0.0003 BFGS: 34 13:41:33 -35.198047 0.0001 BFGS: 35 13:41:33 -35.198047 0.0000 BFGS: 36 13:41:33 -35.198047 0.0000 BFGS: 37 13:41:33 -35.198047 0.0000 BFGS: 38 13:41:33 -35.198047 0.0001 BFGS: 39 13:41:33 -35.198047 0.0001 BFGS: 40 13:41:33 -35.198047 0.0002 BFGS: 41 13:41:33 -35.198047 0.0004 BFGS: 42 13:41:33 -35.198047 0.0007 BFGS: 43 13:41:33 -35.198047 0.0013 BFGS: 44 13:41:33 -35.198047 0.0030 BFGS: 45 13:41:33 -35.198047 0.0068 BFGS: 46 13:41:33 -35.198048 0.0074 BFGS: 47 13:41:33 -35.198050 0.0031 BFGS: 48 13:41:33 -35.198050 0.0089 BFGS: 49 13:41:33 -35.198050 0.0029 BFGS: 50 13:41:34 -35.198050 0.0009 BFGS: 51 13:41:34 -35.198050 0.0018 BFGS: 52 13:41:34 -35.198050 0.0010 BFGS: 53 13:41:34 -35.198050 0.0003 BFGS: 54 13:41:34 -35.198050 0.0000 BFGS: 55 13:41:34 -35.198050 0.0000 BFGS: 56 13:41:34 -35.198050 0.0000 BFGS: 57 13:41:34 -35.198050 0.0000 Minimization converged after 57 steps. Maximum force component: 5.091951030164799e-09 eV/Angstrom Maximum stress component: 4.177138135536434e-10 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] [1.89306459e-01 1.92349851e-01 2.35098870e-38] [8.10693541e-01 8.07650149e-01 6.62346297e-36] [3.10693541e-01 6.92349851e-01 5.00000000e-01] [6.89306459e-01 3.07650149e-01 5.00000000e-01]] cellpar = Cell([[4.605753434113825, 2.5642042576902102e-36, 0.0], [-7.292810793134631e-35, 4.777147015706161, 0.0], [0.0, 0.0, 5.141822397681035]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.09195103e-09 3.05975251e-09 0.00000000e+00] [-5.09195103e-09 -3.05975251e-09 0.00000000e+00] [-5.09195103e-09 3.05975251e-09 0.00000000e+00] [ 5.09195103e-09 -3.05975251e-09 0.00000000e+00]] stress = [-3.57398585e-10 -4.17713814e-10 -2.78336126e-10 0.00000000e+00 0.00000000e+00 2.86827726e-31] energy per atom = -5.773955885483143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0