element(s): ['Br', 'Cs', 'Li'] AFLOW prototype label: A3BC2_oI12_71_af_b_e Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.5217', '0.42418483', '0.34423926', '0.1908942', '0.78173248'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Br', 'Cs', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.28173248 0.5 0. ] [0. 0.5 0.5 ] [0.1908942 0. 0. ]] spacegroup = 71 cell = [[13.5217, 0, 0], [0, 4.6547, 0], [0, 0, 5.7357]] ========================================= Step Time Energy fmax BFGS: 0 13:49:40 -33.481473 2.3129 BFGS: 1 13:49:40 -33.990409 2.0996 BFGS: 2 13:49:40 -34.521958 2.0257 BFGS: 3 13:49:40 -34.872583 1.9191 BFGS: 4 13:49:41 -35.099578 1.7833 BFGS: 5 13:49:41 -35.243522 1.6211 BFGS: 6 13:49:41 -35.335538 1.4335 BFGS: 7 13:49:41 -35.399411 1.2213 BFGS: 8 13:49:41 -35.450878 0.9838 BFGS: 9 13:49:41 -35.497561 0.7191 BFGS: 10 13:49:42 -35.541517 0.4601 BFGS: 11 13:49:42 -35.580412 0.3211 BFGS: 12 13:49:42 -35.604136 0.3493 BFGS: 13 13:49:42 -35.610083 0.3324 BFGS: 14 13:49:42 -35.614135 0.2873 BFGS: 15 13:49:42 -35.617136 0.2410 BFGS: 16 13:49:42 -35.624118 0.2425 BFGS: 17 13:49:42 -35.630618 0.3205 BFGS: 18 13:49:42 -35.635842 0.3317 BFGS: 19 13:49:42 -35.639341 0.2866 BFGS: 20 13:49:43 -35.643302 0.2040 BFGS: 21 13:49:43 -35.648551 0.1946 BFGS: 22 13:49:43 -35.654516 0.2010 BFGS: 23 13:49:43 -35.658947 0.1411 BFGS: 24 13:49:43 -35.660496 0.0474 BFGS: 25 13:49:44 -35.660722 0.0135 BFGS: 26 13:49:44 -35.660749 0.0041 BFGS: 27 13:49:44 -35.660751 0.0009 BFGS: 28 13:49:44 -35.660751 0.0001 BFGS: 29 13:49:44 -35.660751 0.0000 BFGS: 30 13:49:44 -35.660751 0.0000 BFGS: 31 13:49:44 -35.660751 0.0000 BFGS: 32 13:49:44 -35.660751 0.0000 Minimization converged after 32 steps. Maximum force component: 9.32961477170813e-10 eV/Angstrom Maximum stress component: 1.076740876110389e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.99754880e-01 5.00000000e-01 4.23828538e-16] [7.00245120e-01 5.00000000e-01 1.09810015e-15] [7.99754880e-01 1.71263467e-34 5.00000000e-01] [2.00245120e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 7.74254598e-16] [1.94098577e-01 0.00000000e+00 2.87174591e-16] [8.05901423e-01 7.40647531e-37 1.24585756e-15] [6.94098577e-01 5.00000000e-01 5.00000000e-01] [3.05901423e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[13.81583573084786, -6.383666664056493e-33, -4.252424610430992e-15], [-2.3949242432689797e-50, 4.498168776406556, 6.836080304086939e-18], [-1.9574235671556813e-31, 8.244919280383117e-18, 5.492282022858434]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.32961477e-10 -4.31078886e-43 -2.87159490e-25] [-9.32961477e-10 4.31078886e-43 2.87159490e-25] [ 9.32961477e-10 -4.31078886e-43 -2.87159490e-25] [-9.32961477e-10 4.31078886e-43 2.87159490e-25] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.59910888e-10 2.58709197e-43 1.72336905e-25] [ 5.59910888e-10 -2.58709248e-43 -1.72336939e-25] [-5.59910888e-10 2.58709248e-43 1.72336939e-25] [ 5.59910888e-10 -2.58709248e-43 -1.72336939e-25]] stress = [ 1.07674088e-10 -1.54263954e-11 -3.13058818e-11 2.10559886e-92 4.01377713e-42 5.81985561e-61] energy per atom = -2.971729279489543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0