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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 17:41:52 -3.594804 1.450045 BFGS: 1 17:41:52 -3.640829 0.754056 BFGS: 2 17:41:52 -3.658102 0.113746 BFGS: 3 17:41:52 -3.658257 0.055157 BFGS: 4 17:41:52 -3.658297 0.002912 BFGS: 5 17:41:52 -3.658298 0.000538 BFGS: 6 17:41:52 -3.658298 0.000012 BFGS: 7 17:41:53 -3.658298 0.000000 BFGS: 8 17:41:53 -3.658298 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.227438616728026e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe'] basis = [[0. 0. 0.]] cellpar = Cell([[2.322209092619063, -8.273992702851789e-35, -3.315852737904679e-34], [-1.153718450508183e-34, 2.3222090926190635, -2.768473575829514e-20], [-4.538390973307736e-36, -2.76376811460559e-20, 2.3222090926425074]]) forces = [[0. 0. 0.]] stress = [ 5.89744126e-11 5.89744126e-11 9.22743862e-11 -1.56887757e-26 -1.62669475e-39 3.09570491e-55] energy per atom = -3.6582978354818545 =============================================== 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.