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 16:39:51 -3.405419 1.715141 BFGS: 1 16:39:51 -3.456924 0.468406 BFGS: 2 16:39:51 -3.462388 0.128572 BFGS: 3 16:39:51 -3.462969 0.033914 BFGS: 4 16:39:51 -3.462996 0.014014 BFGS: 5 16:39:51 -3.462998 0.003842 BFGS: 6 16:39:51 -3.462999 0.000458 BFGS: 7 16:39:51 -3.462999 0.000035 BFGS: 8 16:39:51 -3.462999 0.000002 BFGS: 9 16:39:51 -3.462999 0.000000 BFGS: 10 16:39:51 -3.462999 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5546522050978078e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.310228290587025, 1.5263813232427423e-36, 4.104877072434081e-35], [-1.4092835989767988e-34, 2.310228290587024, 2.2799329404339324e-20], [-2.6690006389442613e-33, 2.2794597823818354e-20, 2.3102282907410907]]) forces = [[0. 0. 0.]] stress = [-5.98612995e-11 -5.98612995e-11 1.55465221e-10 -1.39253270e-26 8.80964643e-39 -5.83711313e-56] energy per atom = -3.4629983327439 =============================================== 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.