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_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 ==== 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 17:27:59 -3.405419 1.7151 BFGS: 1 17:27:59 -3.456924 0.4684 BFGS: 2 17:27:59 -3.462388 0.1286 BFGS: 3 17:27:59 -3.462969 0.0339 BFGS: 4 17:27:59 -3.462996 0.0140 BFGS: 5 17:27:59 -3.462998 0.0038 BFGS: 6 17:27:59 -3.462999 0.0005 BFGS: 7 17:27:59 -3.462999 0.0000 BFGS: 8 17:27:59 -3.462999 0.0000 BFGS: 9 17:27:59 -3.462999 0.0000 BFGS: 10 17:27:59 -3.462999 0.0000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.554673016070432e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.310228290587026, -1.058384331246852e-36, 4.104850087084923e-35], [-1.3832392874421447e-34, 2.3102282905870255, 2.292301108118195e-20], [-1.2005899549739238e-32, 2.2918265599269033e-20, 2.3102282907410925]]) forces = [[0. 0. 0.]] stress = [-5.98601215e-11 -5.98601215e-11 1.55467302e-10 -5.86220229e-26 -1.76209094e-38 7.12974820e-54] energy per atom = -3.4629983327439002 =============================================== 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.