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_001 ==== 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 09:15:32 -33.481473 2.312884 BFGS: 1 09:15:32 -33.990409 2.099565 BFGS: 2 09:15:32 -34.521958 2.025665 BFGS: 3 09:15:32 -34.872583 1.919134 BFGS: 4 09:15:32 -35.099578 1.783292 BFGS: 5 09:15:32 -35.243522 1.621121 BFGS: 6 09:15:32 -35.335538 1.433529 BFGS: 7 09:15:32 -35.399411 1.221320 BFGS: 8 09:15:32 -35.450878 0.983831 BFGS: 9 09:15:32 -35.497561 0.719136 BFGS: 10 09:15:32 -35.541517 0.460137 BFGS: 11 09:15:32 -35.580412 0.321053 BFGS: 12 09:15:33 -35.604136 0.349278 BFGS: 13 09:15:33 -35.610083 0.332441 BFGS: 14 09:15:33 -35.614135 0.287300 BFGS: 15 09:15:33 -35.617136 0.241032 BFGS: 16 09:15:33 -35.624118 0.242459 BFGS: 17 09:15:33 -35.630618 0.320536 BFGS: 18 09:15:33 -35.635842 0.331653 BFGS: 19 09:15:33 -35.639341 0.286589 BFGS: 20 09:15:33 -35.643302 0.204034 BFGS: 21 09:15:33 -35.648551 0.194644 BFGS: 22 09:15:33 -35.654516 0.200974 BFGS: 23 09:15:33 -35.658947 0.141074 BFGS: 24 09:15:33 -35.660496 0.047409 BFGS: 25 09:15:33 -35.660722 0.013543 BFGS: 26 09:15:34 -35.660749 0.004103 BFGS: 27 09:15:34 -35.660751 0.000890 BFGS: 28 09:15:34 -35.660751 0.000136 BFGS: 29 09:15:34 -35.660751 0.000008 BFGS: 30 09:15:34 -35.660751 0.000001 BFGS: 31 09:15:34 -35.660751 0.000000 BFGS: 32 09:15:34 -35.660751 0.000000 Minimization converged after 32 steps. Maximum force component: 9.329499672805497e-10 eV/Angstrom Maximum stress component: 1.0767379743766686e-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 6.85053866e-34 5.00000000e-01] [2.00245120e-01 5.13790400e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.52112515e-48 7.74254598e-16] [1.94098577e-01 0.00000000e+00 2.87174591e-16] [8.05901423e-01 0.00000000e+00 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, 7.020116632109096e-33, -4.252424610430995e-15], [-3.89442295917907e-50, 4.498168776406556, -7.526493732093563e-18], [-1.9574235671556815e-31, -9.066935668259733e-18, 5.492282022858434]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.32949967e-10 4.74051495e-43 -2.87155948e-25] [-9.32949967e-10 -4.74051495e-43 2.87155948e-25] [ 9.32949967e-10 4.74051495e-43 -2.87155948e-25] [-9.32949967e-10 -4.74051495e-43 2.87155948e-25] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.59894167e-10 -2.84494055e-43 1.72331826e-25] [ 5.59894167e-10 2.84493999e-43 -1.72331793e-25] [-5.59894167e-10 -2.84493999e-43 1.72331793e-25] [ 5.59894167e-10 2.84493999e-43 -1.72331793e-25]] stress = [ 1.07673797e-10 -1.54261733e-11 -3.13059260e-11 2.49460557e-34 4.01376704e-42 9.46373790e-61] energy per atom = -2.971729279489544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0