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 15:34:00 -9.384659 0.316718 BFGS: 1 15:34:00 -9.388091 0.287749 BFGS: 2 15:34:00 -9.410708 0.196007 BFGS: 3 15:34:00 -9.414044 0.254052 BFGS: 4 15:34:00 -9.418536 0.298551 BFGS: 5 15:34:00 -9.435843 0.328643 BFGS: 6 15:34:00 -9.441252 0.394517 BFGS: 7 15:34:00 -9.455812 0.338603 BFGS: 8 15:34:00 -9.481167 0.216131 BFGS: 9 15:34:00 -9.493389 0.136842 BFGS: 10 15:34:00 -9.496590 0.236870 BFGS: 11 15:34:01 -9.500695 0.598417 BFGS: 12 15:34:01 -9.509266 0.324605 BFGS: 13 15:34:01 -9.528722 0.246890 BFGS: 14 15:34:01 -9.566255 0.124829 BFGS: 15 15:34:01 -9.587885 0.137516 BFGS: 16 15:34:01 -9.591986 0.133939 BFGS: 17 15:34:01 -9.592769 0.133707 BFGS: 18 15:34:01 -9.594021 0.127651 BFGS: 19 15:34:01 -9.596830 0.105696 BFGS: 20 15:34:01 -9.599889 0.074440 BFGS: 21 15:34:01 -9.602540 0.064472 BFGS: 22 15:34:01 -9.604165 0.038839 BFGS: 23 15:34:01 -9.605428 0.038834 BFGS: 24 15:34:01 -9.606233 0.031052 BFGS: 25 15:34:01 -9.606528 0.021635 BFGS: 26 15:34:01 -9.606600 0.021057 BFGS: 27 15:34:01 -9.606651 0.022523 BFGS: 28 15:34:01 -9.606749 0.023618 BFGS: 29 15:34:01 -9.606928 0.023147 BFGS: 30 15:34:01 -9.607223 0.034090 BFGS: 31 15:34:01 -9.607579 0.037051 BFGS: 32 15:34:01 -9.607858 0.027039 BFGS: 33 15:34:01 -9.607971 0.017332 BFGS: 34 15:34:01 -9.608000 0.015209 BFGS: 35 15:34:01 -9.608015 0.017064 BFGS: 36 15:34:01 -9.608035 0.017611 BFGS: 37 15:34:01 -9.608071 0.016515 BFGS: 38 15:34:01 -9.608138 0.012411 BFGS: 39 15:34:01 -9.608234 0.010742 BFGS: 40 15:34:01 -9.608305 0.008837 BFGS: 41 15:34:01 -9.608331 0.007586 BFGS: 42 15:34:01 -9.608340 0.006775 BFGS: 43 15:34:01 -9.608346 0.006461 BFGS: 44 15:34:01 -9.608351 0.005385 BFGS: 45 15:34:01 -9.608356 0.004058 BFGS: 46 15:34:01 -9.608363 0.004005 BFGS: 47 15:34:01 -9.608372 0.003961 BFGS: 48 15:34:01 -9.608381 0.002945 BFGS: 49 15:34:01 -9.608387 0.002533 BFGS: 50 15:34:01 -9.608389 0.002259 BFGS: 51 15:34:01 -9.608390 0.002127 BFGS: 52 15:34:02 -9.608390 0.001987 BFGS: 53 15:34:02 -9.608391 0.001738 BFGS: 54 15:34:02 -9.608393 0.001555 BFGS: 55 15:34:02 -9.608396 0.001216 BFGS: 56 15:34:02 -9.608398 0.000732 BFGS: 57 15:34:02 -9.608398 0.000548 BFGS: 58 15:34:02 -9.608399 0.000123 BFGS: 59 15:34:02 -9.608399 0.000066 BFGS: 60 15:34:02 -9.608399 0.000017 BFGS: 61 15:34:02 -9.608399 0.000003 BFGS: 62 15:34:02 -9.608399 0.000001 BFGS: 63 15:34:02 -9.608399 0.000000 BFGS: 64 15:34:02 -9.608399 0.000000 BFGS: 65 15:34:02 -9.608399 0.000000 BFGS: 66 15:34:02 -9.608399 0.000000 Minimization converged after 66 steps. Maximum force component: 1.0406007690732732e-09 eV/Angstrom Maximum stress component: 9.992998160259496e-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([[4.617048636242, 3.2055112330503307e-18, 0.1835817313801911], [3.8751013904684925e-18, 4.620696958299527, 3.149302578274025e-17], [-0.2596237738362615, 4.360683989341638e-17, 6.5294928016164375]]) forces = [[ 3.38448897e-10 -6.82241454e-27 -1.04060077e-09] [-3.38448897e-10 6.82240030e-27 1.04060077e-09] [-3.02653024e-10 4.11773108e-28 8.08495300e-11] [ 3.02653024e-10 -4.11773108e-28 -8.08495300e-11]] stress = [ 4.79696509e-11 9.99299816e-11 9.94342284e-11 -8.87139208e-31 3.03984052e-12 4.35098419e-29] energy per atom = -2.402099638505611 =============================================== 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.