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 05:21:56 -3.284887 6.248541 BFGS: 1 05:21:57 -3.530737 0.940952 BFGS: 2 05:21:57 -3.537031 0.215231 BFGS: 3 05:21:57 -3.537835 0.087386 BFGS: 4 05:21:57 -3.537944 0.015273 BFGS: 5 05:21:57 -3.537946 0.000860 BFGS: 6 05:21:58 -3.537946 0.000001 BFGS: 7 05:21:58 -3.537946 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.3809935768489676e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.3309559128479154, 9.366430001910765e-35, 3.2124453725283204e-36], [-9.103879146396483e-35, 2.330955912847915, 5.145148132762045e-19], [1.0276888023015384e-35, 5.139750247986304e-19, 2.3309559128627693]]) forces = [[0. 0. 0.]] stress = [-4.38099358e-11 -4.38099358e-11 -6.59499838e-12 3.70318526e-27 5.79812029e-36 -9.85484836e-52] energy per atom = -3.537946033856948 =============================================== 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.