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_HepburnAckland_2008_FeC__MO_143977152728_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 09:51:36 -3.294636 1.012400 BFGS: 1 09:51:36 -3.308422 0.657503 BFGS: 2 09:51:36 -3.311007 0.585017 BFGS: 3 09:51:36 -3.313710 0.102944 BFGS: 4 09:51:36 -3.313810 0.012600 BFGS: 5 09:51:36 -3.313812 0.001602 BFGS: 6 09:51:36 -3.313812 0.000394 BFGS: 7 09:51:36 -3.313812 0.000004 BFGS: 8 09:51:36 -3.313812 0.000000 BFGS: 9 09:51:36 -3.313812 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3433587198091045e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.2374764443363833, -1.3376843281496808e-35, 2.753600349050024e-33], [-1.0339086115402824e-35, 2.2374764443363833, 1.0406722338870812e-19], [-5.499889272381121e-33, 1.0421468109501651e-19, 2.2374764442879176]]) forces = [[0. 0. 0.]] stress = [-3.80968003e-11 -3.80968003e-11 -1.34335872e-10 -4.28784507e-26 -1.50273670e-37 -4.47403445e-53] energy per atom = -3.3138117639688986 =============================================== 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.