element(s): ['Tb'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0304'] model name: EAM_Dynamo_Mendelev_2018_Tb__MO_522239651961_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Tb'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[5.0304, 0, 0], [0, 5.0304, 0], [0, 0, 5.0304]] ========================================= Step Time Energy fmax BFGS: 0 15:17:52 -16.683597 0.377478 BFGS: 1 15:17:52 -16.689356 0.335684 BFGS: 2 15:17:52 -16.720589 0.183061 BFGS: 3 15:17:52 -16.739454 0.035940 BFGS: 4 15:17:52 -16.739444 0.039276 BFGS: 5 15:17:52 -16.739792 0.002099 BFGS: 6 15:17:52 -16.739793 0.000107 BFGS: 7 15:17:52 -16.739793 0.000000 BFGS: 8 15:17:52 -16.739793 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5754409697452323e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Tb', 'Tb', 'Tb', 'Tb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.96921613e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.162299105569407, -3.3924639355900834e-34, -2.3093932720624232e-32], [-4.374441893502976e-32, 5.162299105569407, 3.668528073030841e-17], [1.9026224726131632e-33, 3.6685280730308405e-17, 5.162299105569407]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.57544097e-12 -1.57544097e-12 -1.57544097e-12 -5.07412687e-31 2.40897838e-35 4.96388303e-52] energy per atom = -4.184948368191508 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0