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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 16:39:52 -3.284887 6.248541 BFGS: 1 16:39:52 -3.530737 0.940952 BFGS: 2 16:39:52 -3.537031 0.215231 BFGS: 3 16:39:52 -3.537835 0.087386 BFGS: 4 16:39:52 -3.537944 0.015273 BFGS: 5 16:39:52 -3.537946 0.000860 BFGS: 6 16:39:52 -3.537946 0.000001 BFGS: 7 16:39:52 -3.537946 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.3809268994504554e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.3309559128479154, 9.350320072290443e-35, 3.2124715171144405e-36], [-8.894095155957268e-35, 2.3309559128479154, 5.19627548733939e-19], [2.6542462853680424e-33, 5.1908770161948e-19, 2.3309559128627693]]) forces = [[0. 0. 0.]] stress = [-4.38092690e-11 -4.38092690e-11 -6.59489757e-12 -2.95495255e-27 1.43654921e-35 5.00081777e-51] energy per atom = -3.5379460338569486 =============================================== 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.