element(s): ['Br', 'Cs', 'F'] AFLOW prototype label: A2BC_tP4_123_g_c_a Parameter names: ['a', 'c/a', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3904', '1.6790497', '0.33752969'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cs', 'F'] representative atom coordinates = [[0. 0. 0.33752969] [0.5 0.5 0. ] [0. 0. 0. ]] spacegroup = 123 cell = [[4.3904, 0, 0], [0, 4.3904, 0], [0, 0, 7.3717]] ========================================= Step Time Energy fmax BFGS: 0 16:09:35 9.603739 23.5155 BFGS: 1 16:09:35 6.806014 20.6733 BFGS: 2 16:09:35 5.298765 18.8838 BFGS: 3 16:09:35 4.067688 17.3449 BFGS: 4 16:09:35 2.977281 15.9561 BFGS: 5 16:09:35 1.987253 14.6794 BFGS: 6 16:09:35 1.081967 13.4980 BFGS: 7 16:09:35 0.254477 12.4013 BFGS: 8 16:09:36 -0.499506 11.3887 BFGS: 9 16:09:36 -1.183313 10.4388 BFGS: 10 16:09:36 -1.801683 9.5553 BFGS: 11 16:09:36 -2.359255 8.7336 BFGS: 12 16:09:36 -2.861299 7.9771 BFGS: 13 16:09:36 -3.312201 7.2647 BFGS: 14 16:09:36 -3.718333 6.6016 BFGS: 15 16:09:36 -4.083968 5.9845 BFGS: 16 16:09:36 -4.412906 5.4105 BFGS: 17 16:09:36 -4.708474 4.8769 BFGS: 18 16:09:36 -4.973572 4.3813 BFGS: 19 16:09:36 -5.210776 3.9217 BFGS: 20 16:09:36 -5.422382 3.4959 BFGS: 21 16:09:36 -5.610499 3.1054 BFGS: 22 16:09:37 -5.777182 2.7471 BFGS: 23 16:09:37 -5.924292 2.4118 BFGS: 24 16:09:37 -6.053251 2.1008 BFGS: 25 16:09:37 -6.165393 1.8157 BFGS: 26 16:09:37 -6.262183 1.5548 BFGS: 27 16:09:37 -6.344987 1.3166 BFGS: 28 16:09:37 -6.415076 1.0996 BFGS: 29 16:09:37 -6.473637 0.9025 BFGS: 30 16:09:37 -6.521780 0.7241 BFGS: 31 16:09:37 -6.560544 0.5633 BFGS: 32 16:09:37 -6.590947 0.4212 BFGS: 33 16:09:37 -6.613948 0.3386 BFGS: 34 16:09:37 -6.630329 0.2834 BFGS: 35 16:09:37 -6.640939 0.2361 BFGS: 36 16:09:38 -6.646624 0.1937 BFGS: 37 16:09:38 -6.648249 0.1626 BFGS: 38 16:09:38 -6.648894 0.1389 BFGS: 39 16:09:38 -6.650026 0.0849 BFGS: 40 16:09:38 -6.650896 0.0373 BFGS: 41 16:09:38 -6.651241 0.0126 BFGS: 42 16:09:38 -6.651311 0.0063 BFGS: 43 16:09:38 -6.651317 0.0032 BFGS: 44 16:09:38 -6.651318 0.0020 BFGS: 45 16:09:38 -6.651318 0.0006 BFGS: 46 16:09:38 -6.651318 0.0001 BFGS: 47 16:09:38 -6.651318 0.0000 BFGS: 48 16:09:38 -6.651318 0.0000 BFGS: 49 16:09:38 -6.651318 0.0000 BFGS: 50 16:09:39 -6.651318 0.0000 Minimization converged after 50 steps. Maximum force component: 3.867996339890212e-10 eV/Angstrom Maximum stress component: 6.607204349110048e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Cs', 'F'] basis = [[1.49708033e-34 0.00000000e+00 2.98355375e-01] [0.00000000e+00 0.00000000e+00 7.01644625e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[4.184407516354024, -6.772100876883813e-35, 2.978246030717785e-32], [-6.466455744073059e-36, 4.184407516354023, 1.4331241926252225e-16], [-2.306542275908052e-31, 4.575930474452205e-16, 10.742306690491377]]) forces = [[-8.30519677e-42 1.64766124e-26 3.86799634e-10] [ 1.61177516e-33 -1.64766108e-26 -3.86799634e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.60720435e-12 -6.60720435e-12 -3.16962647e-12 3.09185908e-27 3.06670784e-43 -2.28171395e-58] energy per atom = -1.6628294486838708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0