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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 17:28:01 -3.284887 6.2485 BFGS: 1 17:28:01 -3.530737 0.9410 BFGS: 2 17:28:01 -3.537031 0.2152 BFGS: 3 17:28:01 -3.537835 0.0874 BFGS: 4 17:28:01 -3.537944 0.0153 BFGS: 5 17:28:01 -3.537946 0.0009 BFGS: 6 17:28:01 -3.537946 0.0000 BFGS: 7 17:28:01 -3.537946 0.0000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.3811338503828375e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.3309559128482764, -5.97427445967373e-35, -1.6532111703977517e-34], [-1.3095336438231956e-34, 2.3309559128482764, -9.997399469170481e-21], [2.5805966435389297e-35, -9.987704905415217e-21, 2.33095591286313]]) forces = [[0. 0. 0.]] stress = [-4.38113385e-11 -4.38113385e-11 -6.59718590e-12 9.48668246e-27 7.75228155e-36 -1.45897940e-51] energy per atom = -3.5379460338649036 =============================================== 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.