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_Marinica_2007_Fe__MO_466808877130_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 17:28:15 -3.421110 1.0664 BFGS: 1 17:28:15 -3.441283 0.6501 BFGS: 2 17:28:15 -3.443292 0.4881 BFGS: 3 17:28:15 -3.444710 0.0777 BFGS: 4 17:28:15 -3.444750 0.0079 BFGS: 5 17:28:16 -3.444751 0.0002 BFGS: 6 17:28:16 -3.444751 0.0000 BFGS: 7 17:28:16 -3.444751 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1311210185252118e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.247997863686323, -8.61747825386744e-35, 1.3370225318861879e-36], [-1.6442192434039927e-34, 2.247997863686323, 7.994865519380735e-22], [-9.370457890863955e-36, 7.995257606882228e-22, 2.247997863672683]]) forces = [[0. 0. 0.]] stress = [-1.76787985e-10 -1.76787985e-10 -2.13112102e-10 3.00865357e-27 -5.81525353e-40 4.48833978e-57] energy per atom = -3.4447509845499615 =============================================== 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.