element(s): ['Rb'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6544'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[5.6544, 0, 0], [0, 5.6544, 0], [0, 0, 5.6544]] ========================================= Step Time Energy fmax BFGS: 0 18:07:42 -1.556649 0.0960 BFGS: 1 18:07:42 -1.557038 0.0930 BFGS: 2 18:07:42 -1.563334 0.0081 BFGS: 3 18:07:42 -1.563388 0.0008 BFGS: 4 18:07:42 -1.563389 0.0000 BFGS: 5 18:07:42 -1.563389 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.419023571579615e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.791385660880579, -5.248818203287389e-32, 2.4639211594196845e-32], [-4.981945534362712e-32, 5.791385660880579, -4.1371549326171304e-19], [4.260815666422952e-33, -4.137154932615985e-19, 5.791385660880579]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.41902357e-11 -7.41902357e-11 -7.41902357e-11 -2.87284241e-27 1.14843259e-35 9.29833655e-53] energy per atom = -0.7816944835437272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0