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: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_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 09:47:32 -1.642491 0.498197 BFGS: 1 09:47:32 -1.650675 0.457889 BFGS: 2 09:47:32 -1.683409 0.109015 BFGS: 3 09:47:33 -1.684393 0.147397 BFGS: 4 09:47:33 -1.684745 0.141541 BFGS: 5 09:47:33 -1.690289 0.052843 BFGS: 6 09:47:33 -1.691291 0.011458 BFGS: 7 09:47:33 -1.691328 0.001117 BFGS: 8 09:47:33 -1.691328 0.000023 BFGS: 9 09:47:33 -1.691328 0.000000 BFGS: 10 09:47:33 -1.691328 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.561462957058076e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.487757384332094, 3.1197456324422408e-34, 5.95354725212681e-32], [3.8407439816900704e-34, 5.4877573843320935, 1.586509367724029e-18], [-9.266543959761976e-33, 1.3012038692095829e-18, 5.487757384212217]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 2.56146296e-12 2.56146296e-12 1.97380841e-12 -4.36628681e-28 1.02322387e-34 -2.90989403e-50] energy per atom = -0.8456642074715406 =============================================== 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.