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_001 ==== 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 14:07:55 9.603739 23.515489 BFGS: 1 14:07:55 6.806014 20.673282 BFGS: 2 14:07:55 5.298765 18.883771 BFGS: 3 14:07:55 4.067688 17.344897 BFGS: 4 14:07:55 2.977281 15.956057 BFGS: 5 14:07:55 1.987253 14.679361 BFGS: 6 14:07:56 1.081967 13.497957 BFGS: 7 14:07:56 0.254477 12.401264 BFGS: 8 14:07:56 -0.499506 11.388746 BFGS: 9 14:07:56 -1.183313 10.438763 BFGS: 10 14:07:56 -1.801683 9.555338 BFGS: 11 14:07:57 -2.359255 8.733603 BFGS: 12 14:07:57 -2.861299 7.977138 BFGS: 13 14:07:57 -3.312201 7.264740 BFGS: 14 14:07:57 -3.718333 6.601594 BFGS: 15 14:07:58 -4.083968 5.984482 BFGS: 16 14:07:58 -4.412906 5.410471 BFGS: 17 14:07:58 -4.708474 4.876911 BFGS: 18 14:07:58 -4.973572 4.381279 BFGS: 19 14:07:59 -5.210776 3.921663 BFGS: 20 14:07:59 -5.422382 3.495889 BFGS: 21 14:07:59 -5.610499 3.105410 BFGS: 22 14:08:00 -5.777182 2.747066 BFGS: 23 14:08:00 -5.924292 2.411831 BFGS: 24 14:08:00 -6.053251 2.100786 BFGS: 25 14:08:00 -6.165393 1.815669 BFGS: 26 14:08:01 -6.262183 1.554783 BFGS: 27 14:08:01 -6.344987 1.316560 BFGS: 28 14:08:01 -6.415076 1.099558 BFGS: 29 14:08:01 -6.473637 0.902458 BFGS: 30 14:08:02 -6.521780 0.724057 BFGS: 31 14:08:02 -6.560544 0.563258 BFGS: 32 14:08:02 -6.590947 0.421244 BFGS: 33 14:08:02 -6.613948 0.338560 BFGS: 34 14:08:03 -6.630329 0.283371 BFGS: 35 14:08:03 -6.640939 0.236096 BFGS: 36 14:08:03 -6.646624 0.193737 BFGS: 37 14:08:03 -6.648249 0.162606 BFGS: 38 14:08:04 -6.648894 0.138865 BFGS: 39 14:08:04 -6.650026 0.084855 BFGS: 40 14:08:04 -6.650896 0.037311 BFGS: 41 14:08:04 -6.651241 0.012596 BFGS: 42 14:08:04 -6.651311 0.006266 BFGS: 43 14:08:04 -6.651317 0.003154 BFGS: 44 14:08:04 -6.651318 0.001981 BFGS: 45 14:08:04 -6.651318 0.000590 BFGS: 46 14:08:04 -6.651318 0.000120 BFGS: 47 14:08:04 -6.651318 0.000014 BFGS: 48 14:08:04 -6.651318 0.000002 BFGS: 49 14:08:04 -6.651318 0.000000 BFGS: 50 14:08:04 -6.651318 0.000000 Minimization converged after 50 steps. Maximum force component: 3.8679355551796145e-10 eV/Angstrom Maximum stress component: 6.6068563626669115e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Cs', 'F'] basis = [[2.46524583e-34 3.53482349e-32 2.98355375e-01] [1.15095003e-33 1.06044705e-31 7.01644625e-01] [5.00000000e-01 5.00000000e-01 2.29484263e-33] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[4.184407516354024, 2.728016924050497e-35, 4.6829731853148895e-32], [1.1495189890985415e-35, 4.184407516354025, 2.5572570438911376e-16], [9.488238461487757e-32, 5.117968879339162e-16, 10.742306690491377]]) forces = [[ 3.41638867e-42 1.84280491e-26 3.86793556e-10] [-3.72067689e-34 -1.84280507e-26 -3.86793556e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.60685636e-12 -6.60685636e-12 -3.16959785e-12 -3.00568202e-27 -5.14150440e-35 -4.14924069e-50] energy per atom = -1.6628294486838713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0