element(s): ['Fe', 'Ni'] AFLOW prototype label: AB_tP2_123_a_d 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: ['2.5968', '1.3704174'] model name: EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.5968, 0, 0], [0, 2.5968, 0], [0, 0, 3.5587]] ========================================= Step Time Energy fmax BFGS: 0 15:52:00 -8.408445 1.564372 BFGS: 1 15:52:00 -8.505878 1.460070 BFGS: 2 15:52:00 -8.680286 0.858111 BFGS: 3 15:52:00 -8.688375 0.975119 BFGS: 4 15:52:00 -8.716326 0.189860 BFGS: 5 15:52:00 -8.717364 0.049537 BFGS: 6 15:52:00 -8.717401 0.022474 BFGS: 7 15:52:00 -8.717417 0.018198 BFGS: 8 15:52:00 -8.717503 0.027956 BFGS: 9 15:52:00 -8.717548 0.019859 BFGS: 10 15:52:00 -8.717565 0.005901 BFGS: 11 15:52:00 -8.717566 0.000933 BFGS: 12 15:52:00 -8.717566 0.000034 BFGS: 13 15:52:00 -8.717566 0.000004 BFGS: 14 15:52:00 -8.717566 0.000000 BFGS: 15 15:52:01 -8.717566 0.000000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4769414497163504e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.473309562113299, 1.6692969078180053e-35, -2.9393400531587027e-32], [-2.9215398181146633e-36, 2.473309562113299, -1.3128329877829115e-17], [-8.638362326288462e-33, -1.8177911422828948e-17, 3.3736144422480874]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 8.58971729e-11 8.58971729e-11 1.47694145e-10 -8.92075168e-28 -4.83666544e-43 3.41344907e-59] energy per atom = -4.340557027568078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0