element(s): ['Fe'] AFLOW prototype label: A_tP1_123_a 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: ['2.2256', '1.0359004'] model name: EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[2.2256, 0, 0], [0, 2.2256, 0], [0, 0, 2.3055]] ========================================= Step Time Energy fmax BFGS: 0 10:54:39 -3.399828 0.947474 BFGS: 1 10:54:39 -3.413021 0.582939 BFGS: 2 10:54:40 -3.416783 0.259697 BFGS: 3 10:54:40 -3.417486 0.045791 BFGS: 4 10:54:40 -3.417508 0.006761 BFGS: 5 10:54:40 -3.417509 0.001979 BFGS: 6 10:54:40 -3.417509 0.000267 BFGS: 7 10:54:40 -3.417509 0.000022 BFGS: 8 10:54:40 -3.417509 0.000000 BFGS: 9 10:54:40 -3.417509 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.044182203725969e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.2421368706590408, -1.1769917211441935e-34, -1.3688929355955197e-33], [-9.807128581472005e-35, 2.2421368706590408, -3.6807052816330883e-19], [-1.3527307411890988e-33, -3.6692613255755735e-19, 2.2421368710034426]]) forces = [[0. 0. 0.]] stress = [-6.04418220e-10 -6.04418220e-10 3.31452004e-11 -1.26743998e-25 -3.84656106e-43 -3.86424123e-59] energy per atom = -3.4175091844753664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.