element(s): ['Mn', 'Pd'] 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: ['3.0981', '1.0744973'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[3.0981, 0, 0], [0, 3.0981, 0], [0, 0, 3.3289]] ========================================= Step Time Energy fmax BFGS: 0 12:07:27 -6.873684 6.115363 BFGS: 1 12:07:27 -7.556784 3.746219 BFGS: 2 12:07:27 -7.866444 0.867624 BFGS: 3 12:07:27 -7.881553 0.819710 BFGS: 4 12:07:27 -7.894512 1.029159 BFGS: 5 12:07:27 -7.946578 1.911556 BFGS: 6 12:07:27 -8.017132 2.779297 BFGS: 7 12:07:27 -8.126128 3.354565 BFGS: 8 12:07:27 -8.268554 3.738462 BFGS: 9 12:07:27 -8.438196 4.038082 BFGS: 10 12:07:27 -8.628452 4.215368 BFGS: 11 12:07:27 -8.830017 4.241910 BFGS: 12 12:07:27 -9.030568 4.125785 BFGS: 13 12:07:27 -9.214451 3.871117 BFGS: 14 12:07:27 -9.365999 3.469308 BFGS: 15 12:07:27 -9.478870 2.832293 BFGS: 16 12:07:27 -9.555773 1.805887 BFGS: 17 12:07:27 -9.596838 1.084273 BFGS: 18 12:07:27 -9.606912 0.428352 BFGS: 19 12:07:27 -9.609074 0.018625 BFGS: 20 12:07:27 -9.609086 0.001478 BFGS: 21 12:07:27 -9.609086 0.000065 BFGS: 22 12:07:27 -9.609086 0.000003 BFGS: 23 12:07:27 -9.609086 0.000000 BFGS: 24 12:07:27 -9.609086 0.000000 Minimization converged after 24 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.827167972816151e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Pd'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.4667286666272674, 3.96984471431274e-34, 4.873800049151163e-32], [-5.4713205435707584e-36, 2.466728666627266, 3.3715753354095496e-17], [2.445579054541136e-33, 6.585685991752681e-17, 4.277865262276682]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.82716797e-11 1.82716797e-11 -1.54366462e-11 -2.17317010e-27 -3.69866972e-44 -1.09587340e-60] energy per atom = -4.802560355541641 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0