element(s): ['H'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2058'] model name: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[4.2058, 0, 0], [0, 4.2058, 0], [0, 0, 4.2058]] ========================================= Step Time Energy fmax BFGS: 0 17:56:40 -0.006819 0.0225 BFGS: 1 17:56:40 -0.006841 0.0224 BFGS: 2 17:56:40 -0.008522 0.0056 BFGS: 3 17:56:40 -0.008692 0.0025 BFGS: 4 17:56:40 -0.008748 0.0009 BFGS: 5 17:56:40 -0.008759 0.0004 BFGS: 6 17:56:40 -0.008762 0.0001 BFGS: 7 17:56:40 -0.008763 0.0001 BFGS: 8 17:56:40 -0.008763 0.0000 BFGS: 9 17:56:40 -0.008763 0.0000 BFGS: 10 17:56:40 -0.008763 0.0000 BFGS: 11 17:56:40 -0.008763 0.0000 BFGS: 12 17:56:40 -0.008763 0.0000 BFGS: 13 17:56:40 -0.008763 0.0000 BFGS: 14 17:56:40 -0.008763 0.0000 BFGS: 15 17:56:40 -0.008763 0.0000 BFGS: 16 17:56:40 -0.008763 0.0000 Minimization converged after 16 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3949923723750705e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[4.387137338820149, -2.921315140863779e-32, 2.130168914398668e-32], [-3.6930406222654926e-33, 4.387137338820149, -3.9146259141658156e-18], [2.8898892467920196e-32, -3.914625914165839e-18, 4.387137338820149]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.39499237e-10 -1.39499237e-10 -1.39499237e-10 -2.24666533e-26 2.38571258e-42 7.21012043e-58] energy per atom = -1.3800072196090696e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0