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 15:30:17 -33.080562 14.375285 BFGS: 1 15:30:18 -34.472498 5.548090 BFGS: 2 15:30:18 -34.265686 2.875485 BFGS: 3 15:30:18 -34.339806 4.287235 BFGS: 4 15:30:18 -34.192126 14.974983 BFGS: 5 15:30:18 -34.413429 5.642057 BFGS: 6 15:30:18 -34.483944 3.326637 BFGS: 7 15:30:18 -34.418701 10.366485 BFGS: 8 15:30:18 -34.494710 0.540303 BFGS: 9 15:30:18 -34.495432 0.183305 BFGS: 10 15:30:18 -34.496796 0.682728 BFGS: 11 15:30:18 -34.500350 1.811727 BFGS: 12 15:30:18 -34.506511 2.932686 BFGS: 13 15:30:18 -34.513199 3.703921 BFGS: 14 15:30:18 -34.520358 4.314673 BFGS: 15 15:30:18 -34.527835 4.842446 BFGS: 16 15:30:18 -34.535518 5.320107 BFGS: 17 15:30:18 -34.543339 5.760687 BFGS: 18 15:30:18 -34.551245 6.169140 BFGS: 19 15:30:18 -34.559186 6.547100 BFGS: 20 15:30:18 -34.567107 6.894442 BFGS: 21 15:30:18 -34.574945 7.209711 BFGS: 22 15:30:19 -34.582635 7.490085 BFGS: 23 15:30:19 -34.590111 7.731006 BFGS: 24 15:30:19 -34.597311 7.925408 BFGS: 25 15:30:19 -34.604194 8.062228 BFGS: 26 15:30:19 -34.610764 8.123522 BFGS: 27 15:30:19 -34.617114 8.078461 BFGS: 28 15:30:19 -34.623521 7.869721 BFGS: 29 15:30:19 -34.630619 7.378311 BFGS: 30 15:30:19 -34.639781 6.305690 BFGS: 31 15:30:19 -34.654116 3.407023 BFGS: 32 15:30:19 -34.663054 1.125873 BFGS: 33 15:30:19 -34.666280 0.026051 BFGS: 34 15:30:19 -34.666463 0.058220 BFGS: 35 15:30:19 -34.666472 0.011949 BFGS: 36 15:30:19 -34.666472 0.001132 BFGS: 37 15:30:20 -34.666472 0.000031 BFGS: 38 15:30:20 -34.666472 0.000001 BFGS: 39 15:30:20 -34.666472 0.000000 BFGS: 40 15:30:20 -34.666472 0.000000 Minimization converged after 40 steps. Maximum force component: 9.863865385486466e-31 eV/Angstrom Maximum stress component: 9.310817034973172e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 2.88087009e-33 2.50000000e-01] [3.03868016e-33 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.500786975296475, -5.452612559456679e-19, -3.848612182184936e-30], [-1.2503934876482374, 2.1657450500599924, -7.697184823452738e-30], [-1.1073541149414354e-29, -3.196655793716818e-29, 6.318744031603609]]) forces = [[-6.57591026e-31 -5.69490534e-31 3.54201257e-60] [-9.86386539e-31 5.69490534e-31 -1.01199617e-60] [ 6.57591026e-31 -5.69490534e-31 1.29807556e-32] [ 3.28795513e-31 5.69490534e-31 -1.29807556e-32]] stress = [-9.31081703e-11 -9.31081703e-11 1.23093196e-12 7.03651582e-36 -4.06275474e-36 8.17661884e-27] energy per atom = -8.558382056007035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0