element(s): ['Rb'] AFLOW prototype label: A_tI2_139_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: ['5.793', '0.92463318'] model name: EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[5.793, 0, 0], [0, 5.793, 0], [0, 0, 5.3564]] ========================================= Step Time Energy fmax BFGS: 0 17:10:27 -1.676981 0.0551 BFGS: 1 17:10:27 -1.677074 0.0537 BFGS: 2 17:10:27 -1.678586 0.0310 BFGS: 3 17:10:27 -1.678601 0.0286 BFGS: 4 17:10:27 -1.678653 0.0233 BFGS: 5 17:10:27 -1.678774 0.0157 BFGS: 6 17:10:27 -1.679029 0.0216 BFGS: 7 17:10:27 -1.679451 0.0228 BFGS: 8 17:10:27 -1.679875 0.0138 BFGS: 9 17:10:27 -1.679993 0.0032 BFGS: 10 17:10:27 -1.679998 0.0012 BFGS: 11 17:10:27 -1.679999 0.0003 BFGS: 12 17:10:27 -1.679999 0.0001 BFGS: 13 17:10:27 -1.679999 0.0000 BFGS: 14 17:10:27 -1.679999 0.0000 BFGS: 15 17:10:27 -1.679999 0.0000 Minimization converged after 15 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4457766773117583e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.585000364452394, 1.7929943121452924e-36, -4.676370097971674e-33], [1.4880367329878857e-36, 5.5850003644523945, -3.5537806969373705e-17], [8.812333686901632e-33, -3.356812071863393e-17, 5.585000345296683]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.79627447e-12 -2.79627447e-12 -1.44577668e-11 6.39610647e-28 -1.89090702e-35 7.00962877e-52] energy per atom = -0.8399997258195955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.