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 16:15:20 -33.080562 14.375285 BFGS: 1 16:15:20 -34.472498 5.548090 BFGS: 2 16:15:20 -34.265686 2.875485 BFGS: 3 16:15:20 -34.339806 4.287235 BFGS: 4 16:15:20 -34.192126 14.974983 BFGS: 5 16:15:20 -34.413429 5.642057 BFGS: 6 16:15:20 -34.483944 3.326637 BFGS: 7 16:15:20 -34.418701 10.366485 BFGS: 8 16:15:20 -34.494710 0.540303 BFGS: 9 16:15:20 -34.495432 0.183305 BFGS: 10 16:15:20 -34.496796 0.682728 BFGS: 11 16:15:20 -34.500350 1.811727 BFGS: 12 16:15:20 -34.506511 2.932686 BFGS: 13 16:15:20 -34.513199 3.703921 BFGS: 14 16:15:20 -34.520358 4.314673 BFGS: 15 16:15:21 -34.527835 4.842446 BFGS: 16 16:15:21 -34.535518 5.320107 BFGS: 17 16:15:21 -34.543339 5.760687 BFGS: 18 16:15:21 -34.551245 6.169140 BFGS: 19 16:15:21 -34.559186 6.547100 BFGS: 20 16:15:21 -34.567107 6.894442 BFGS: 21 16:15:21 -34.574945 7.209711 BFGS: 22 16:15:21 -34.582635 7.490085 BFGS: 23 16:15:21 -34.590111 7.731006 BFGS: 24 16:15:21 -34.597311 7.925408 BFGS: 25 16:15:21 -34.604194 8.062228 BFGS: 26 16:15:21 -34.610764 8.123522 BFGS: 27 16:15:21 -34.617114 8.078461 BFGS: 28 16:15:21 -34.623521 7.869721 BFGS: 29 16:15:21 -34.630619 7.378311 BFGS: 30 16:15:21 -34.639781 6.305690 BFGS: 31 16:15:21 -34.654116 3.407023 BFGS: 32 16:15:21 -34.663054 1.125873 BFGS: 33 16:15:21 -34.666280 0.026051 BFGS: 34 16:15:21 -34.666463 0.058220 BFGS: 35 16:15:21 -34.666472 0.011949 BFGS: 36 16:15:22 -34.666472 0.001132 BFGS: 37 16:15:22 -34.666472 0.000031 BFGS: 38 16:15:22 -34.666472 0.000001 BFGS: 39 16:15:22 -34.666472 0.000000 BFGS: 40 16:15:22 -34.666472 0.000000 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