element(s): ['F', 'K'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4191'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'K'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.4191, 0, 0], [0, 5.4191, 0], [0, 0, 5.4191]] ========================================= Step Time Energy fmax BFGS: 0 20:25:12 -30.458107 0.859455 BFGS: 1 20:25:12 -30.488705 0.805725 BFGS: 2 20:25:12 -30.586977 0.499140 BFGS: 3 20:25:13 -30.636874 0.160635 BFGS: 4 20:25:13 -30.642321 0.025245 BFGS: 5 20:25:13 -30.642484 0.007227 BFGS: 6 20:25:14 -30.642494 0.000952 BFGS: 7 20:25:14 -30.642494 0.000070 BFGS: 8 20:25:15 -30.642494 0.000001 BFGS: 9 20:25:15 -30.642494 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9310510928302414e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'K', 'K', 'K', 'K'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.23412431e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.61706216e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.07397673e-68 0.00000000e+00] [0.00000000e+00 5.00000000e-01 3.61706216e-35] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.324569668084835, 2.9255206519174426e-32, -6.721683380670665e-33], [5.072322153808619e-32, 5.324569668084835, 2.1024070549197888e-18], [1.1055285545823616e-33, 2.102407054919781e-18, 5.324569668084835]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.93105109e-11 1.93105109e-11 1.93105109e-11 -4.36078779e-28 7.24603090e-35 -1.40979778e-51] energy per atom = -3.830311741224091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0