element(s): ['Rh'] 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: ['3.8208'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rh'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.8208, 0, 0], [0, 3.8208, 0], [0, 0, 3.8208]] ========================================= Step Time Energy fmax BFGS: 0 16:38:18 -78.489805 13.132793 BFGS: 1 16:38:18 -79.828162 5.042626 BFGS: 2 16:38:18 -80.102202 0.927267 BFGS: 3 16:38:18 -80.112827 0.086428 BFGS: 4 16:38:18 -80.112922 0.001702 BFGS: 5 16:38:18 -80.112922 0.000003 BFGS: 6 16:38:18 -80.112922 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.228093640164275e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rh', 'Rh', 'Rh', 'Rh'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.9057397874181, 1.1232425741426672e-33, 4.622244719879432e-33], [-2.1622148483604232e-33, 3.9057397874181, -1.6610277462832427e-21], [-4.2721478746071995e-33, -1.6610277462783273e-21, 3.9057397874181]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.22809364e-12 -8.22809364e-12 -8.22809364e-12 1.14981500e-27 -1.01000578e-34 1.56851380e-50] energy per atom = -20.028230514159198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0