element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:22:17 -33.080562 14.3753 BFGS: 1 15:22:17 -34.472498 5.5481 BFGS: 2 15:22:17 -34.265686 2.8755 BFGS: 3 15:22:17 -34.339806 4.2872 BFGS: 4 15:22:17 -34.192126 14.9750 BFGS: 5 15:22:17 -34.413429 5.6421 BFGS: 6 15:22:17 -34.483944 3.3266 BFGS: 7 15:22:17 -34.418701 10.3665 BFGS: 8 15:22:17 -34.494710 0.5403 BFGS: 9 15:22:17 -34.495432 0.1833 BFGS: 10 15:22:17 -34.496796 0.6827 BFGS: 11 15:22:17 -34.500350 1.8117 BFGS: 12 15:22:17 -34.506511 2.9327 BFGS: 13 15:22:17 -34.513199 3.7039 BFGS: 14 15:22:17 -34.520358 4.3147 BFGS: 15 15:22:17 -34.527835 4.8424 BFGS: 16 15:22:17 -34.535518 5.3201 BFGS: 17 15:22:17 -34.543339 5.7607 BFGS: 18 15:22:17 -34.551245 6.1691 BFGS: 19 15:22:17 -34.559186 6.5471 BFGS: 20 15:22:17 -34.567107 6.8944 BFGS: 21 15:22:17 -34.574945 7.2097 BFGS: 22 15:22:17 -34.582635 7.4901 BFGS: 23 15:22:17 -34.590111 7.7310 BFGS: 24 15:22:18 -34.597311 7.9254 BFGS: 25 15:22:18 -34.604194 8.0622 BFGS: 26 15:22:18 -34.610764 8.1235 BFGS: 27 15:22:18 -34.617114 8.0785 BFGS: 28 15:22:18 -34.623521 7.8697 BFGS: 29 15:22:18 -34.630619 7.3783 BFGS: 30 15:22:18 -34.639781 6.3057 BFGS: 31 15:22:18 -34.654116 3.4070 BFGS: 32 15:22:18 -34.663054 1.1259 BFGS: 33 15:22:18 -34.666280 0.0261 BFGS: 34 15:22:18 -34.666463 0.0582 BFGS: 35 15:22:18 -34.666472 0.0119 BFGS: 36 15:22:18 -34.666472 0.0011 BFGS: 37 15:22:18 -34.666472 0.0000 BFGS: 38 15:22:18 -34.666472 0.0000 BFGS: 39 15:22:18 -34.666472 0.0000 BFGS: 40 15:22:18 -34.666472 0.0000 Minimization converged after 40 steps. Maximum force component: 6.904705769840532e-30 eV/Angstrom Maximum stress component: 9.293662139241143e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[1.59001483e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 1.43930663e-34 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.5007869752964766, 8.328660978005526e-19, 4.242810657942979e-29], [-1.2503934876482383, 2.165745050059992, 8.485610106785243e-29], [1.2207825581831232e-28, 3.5240917117815197e-28, 6.31874403160361]]) forces = [[-3.28795513e-31 1.70847160e-30 7.80962856e-59] [-9.86386539e-31 5.69490534e-31 1.11565954e-59] [ 6.90470577e-30 -3.98643373e-30 -7.80961677e-59] [-2.95915962e-30 1.70847160e-30 3.34697861e-59]] stress = [-9.29366214e-11 -9.29366214e-11 1.23093824e-12 5.10190910e-35 -9.14010417e-36 -4.29228082e-26] energy per atom = -8.558382056007032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0