element(s): ['Bi'] AFLOW prototype label: A_mP4_11_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4429', '0.72754505', '0.71377796', '85.3702', '0.22731652', '0.81610078', '0.72506512', '0.6600422'] model name: MEAM_LAMMPS_ZhouDickelBaskes_2021_Bi__MO_221877348962_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi', 'Bi'] representative atom coordinates = [[0.18389922 0.25 0.22731652] [0.3399578 0.25 0.72506512]] spacegroup = 11 cell = [[4.5988, 0, 0], [0, 4.6875, 0], [-0.52005379011363, 0, 6.4218770204192]] ========================================= Step Time Energy fmax BFGS: 0 16:25:33 -9.384659 0.3167 BFGS: 1 16:25:33 -9.388091 0.2877 BFGS: 2 16:25:33 -9.410708 0.1960 BFGS: 3 16:25:33 -9.414044 0.2541 BFGS: 4 16:25:33 -9.418536 0.2986 BFGS: 5 16:25:33 -9.435843 0.3286 BFGS: 6 16:25:33 -9.441252 0.3945 BFGS: 7 16:25:33 -9.455812 0.3386 BFGS: 8 16:25:33 -9.481167 0.2161 BFGS: 9 16:25:33 -9.493389 0.1368 BFGS: 10 16:25:33 -9.496590 0.2369 BFGS: 11 16:25:33 -9.500695 0.5984 BFGS: 12 16:25:33 -9.509266 0.3246 BFGS: 13 16:25:33 -9.528722 0.2469 BFGS: 14 16:25:33 -9.566255 0.1248 BFGS: 15 16:25:33 -9.587885 0.1375 BFGS: 16 16:25:33 -9.591986 0.1339 BFGS: 17 16:25:33 -9.592769 0.1337 BFGS: 18 16:25:33 -9.594021 0.1277 BFGS: 19 16:25:33 -9.596830 0.1057 BFGS: 20 16:25:33 -9.599889 0.0744 BFGS: 21 16:25:33 -9.602540 0.0645 BFGS: 22 16:25:33 -9.604165 0.0388 BFGS: 23 16:25:33 -9.605428 0.0388 BFGS: 24 16:25:33 -9.606233 0.0311 BFGS: 25 16:25:33 -9.606528 0.0216 BFGS: 26 16:25:33 -9.606600 0.0211 BFGS: 27 16:25:33 -9.606651 0.0225 BFGS: 28 16:25:33 -9.606749 0.0236 BFGS: 29 16:25:33 -9.606928 0.0231 BFGS: 30 16:25:33 -9.607223 0.0341 BFGS: 31 16:25:33 -9.607579 0.0371 BFGS: 32 16:25:33 -9.607858 0.0270 BFGS: 33 16:25:33 -9.607971 0.0173 BFGS: 34 16:25:33 -9.608000 0.0152 BFGS: 35 16:25:33 -9.608015 0.0171 BFGS: 36 16:25:33 -9.608035 0.0176 BFGS: 37 16:25:33 -9.608071 0.0165 BFGS: 38 16:25:33 -9.608138 0.0124 BFGS: 39 16:25:33 -9.608234 0.0107 BFGS: 40 16:25:33 -9.608305 0.0088 BFGS: 41 16:25:33 -9.608331 0.0076 BFGS: 42 16:25:33 -9.608340 0.0068 BFGS: 43 16:25:33 -9.608346 0.0065 BFGS: 44 16:25:33 -9.608351 0.0054 BFGS: 45 16:25:33 -9.608356 0.0041 BFGS: 46 16:25:33 -9.608363 0.0040 BFGS: 47 16:25:33 -9.608372 0.0040 BFGS: 48 16:25:33 -9.608381 0.0029 BFGS: 49 16:25:33 -9.608387 0.0025 BFGS: 50 16:25:33 -9.608389 0.0023 BFGS: 51 16:25:33 -9.608390 0.0021 BFGS: 52 16:25:33 -9.608390 0.0020 BFGS: 53 16:25:33 -9.608391 0.0017 BFGS: 54 16:25:33 -9.608393 0.0016 BFGS: 55 16:25:33 -9.608396 0.0012 BFGS: 56 16:25:33 -9.608398 0.0007 BFGS: 57 16:25:33 -9.608398 0.0005 BFGS: 58 16:25:33 -9.608399 0.0001 BFGS: 59 16:25:33 -9.608399 0.0001 BFGS: 60 16:25:33 -9.608399 0.0000 BFGS: 61 16:25:33 -9.608399 0.0000 BFGS: 62 16:25:33 -9.608399 0.0000 BFGS: 63 16:25:33 -9.608399 0.0000 BFGS: 64 16:25:33 -9.608399 0.0000 BFGS: 65 16:25:33 -9.608399 0.0000 BFGS: 66 16:25:33 -9.608399 0.0000 Minimization converged after 66 steps. Maximum force component: 1.0406028985547602e-09 eV/Angstrom Maximum stress component: 9.99302922327876e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.25]] cellpar = Cell([[4.617048636242001, 1.807757092198137e-18, 0.1835817313801754], [2.01219505812537e-18, 4.620696958299529, 2.034073383645122e-17], [-0.2596237738362398, 2.6977769277978432e-17, 6.529492801616441]]) forces = [[ 3.38448851e-10 -4.23204628e-27 -1.04060290e-09] [-3.38448851e-10 4.23203204e-27 1.04060290e-09] [-3.02653099e-10 2.66100671e-28 8.08491399e-11] [ 3.02653099e-10 -2.66107791e-28 -8.08491399e-11]] stress = [ 4.79698755e-11 9.99302922e-11 9.94344875e-11 -4.60651245e-31 3.03983078e-12 2.25930691e-29] energy per atom = -2.4020996385056117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP4_11_2e, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.