element(s): ['Al', 'Li'] AFLOW prototype label: AB_tI8_141_a_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4801', '1.4304368'] model name: MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5]] spacegroup = 141 cell = [[4.4801, 0, 0], [0, 4.4801, 0], [0, 0, 6.4085]] ========================================= Step Time Energy fmax BFGS: 0 21:27:30 -15.822279 0.280247 BFGS: 1 21:27:30 -15.823417 0.284895 BFGS: 2 21:27:30 -15.839091 0.345861 BFGS: 3 21:27:30 -15.857886 0.409491 BFGS: 4 21:27:30 -15.880422 0.475682 BFGS: 5 21:27:30 -15.907351 0.544076 BFGS: 6 21:27:30 -15.939296 0.613960 BFGS: 7 21:27:30 -15.976792 0.684433 BFGS: 8 21:27:30 -16.020254 0.754485 BFGS: 9 21:27:30 -16.069947 0.822934 BFGS: 10 21:27:30 -16.125974 0.888554 BFGS: 11 21:27:31 -16.188269 0.950144 BFGS: 12 21:27:31 -16.256615 1.006582 BFGS: 13 21:27:31 -16.330649 1.056872 BFGS: 14 21:27:31 -16.409886 1.100174 BFGS: 15 21:27:31 -16.493739 1.135831 BFGS: 16 21:27:31 -16.581539 1.163371 BFGS: 17 21:27:31 -16.672559 1.182517 BFGS: 18 21:27:31 -16.766035 1.193179 BFGS: 19 21:27:31 -16.861183 1.195440 BFGS: 20 21:27:31 -16.957222 1.189545 BFGS: 21 21:27:31 -17.053450 1.175903 BFGS: 22 21:27:31 -17.149323 1.155071 BFGS: 23 21:27:31 -17.244336 1.127660 BFGS: 24 21:27:31 -17.338014 1.094313 BFGS: 25 21:27:31 -17.429917 1.055704 BFGS: 26 21:27:31 -17.519640 1.012522 BFGS: 27 21:27:31 -17.606813 0.965465 BFGS: 28 21:27:31 -17.691108 0.915233 BFGS: 29 21:27:31 -17.772233 0.862521 BFGS: 30 21:27:31 -17.849935 0.808010 BFGS: 31 21:27:31 -17.924003 0.752365 BFGS: 32 21:27:31 -17.994266 0.696230 BFGS: 33 21:27:31 -18.060592 0.655674 BFGS: 34 21:27:31 -18.122889 0.619198 BFGS: 35 21:27:31 -18.181106 0.582061 BFGS: 36 21:27:31 -18.235232 0.544619 BFGS: 37 21:27:31 -18.285299 0.507233 BFGS: 38 21:27:31 -18.331380 0.470248 BFGS: 39 21:27:31 -18.373578 0.433840 BFGS: 40 21:27:31 -18.412013 0.398113 BFGS: 41 21:27:31 -18.446814 0.363142 BFGS: 42 21:27:31 -18.478120 0.328974 BFGS: 43 21:27:31 -18.506073 0.295627 BFGS: 44 21:27:31 -18.530818 0.263100 BFGS: 45 21:27:31 -18.552497 0.231367 BFGS: 46 21:27:31 -18.571252 0.200388 BFGS: 47 21:27:31 -18.587217 0.170109 BFGS: 48 21:27:31 -18.600521 0.140468 BFGS: 49 21:27:31 -18.611284 0.111400 BFGS: 50 21:27:31 -18.619620 0.082844 BFGS: 51 21:27:31 -18.625634 0.054750 BFGS: 52 21:27:31 -18.629425 0.027105 BFGS: 53 21:27:31 -18.631092 0.012849 BFGS: 54 21:27:31 -18.631200 0.009486 BFGS: 55 21:27:31 -18.631207 0.008993 BFGS: 56 21:27:31 -18.631261 0.006317 BFGS: 57 21:27:31 -18.631281 0.003040 BFGS: 58 21:27:31 -18.631288 0.000379 BFGS: 59 21:27:31 -18.631288 0.000088 BFGS: 60 21:27:31 -18.631288 0.000006 BFGS: 61 21:27:31 -18.631288 0.000000 BFGS: 62 21:27:31 -18.631288 0.000000 Minimization converged after 62 steps. Maximum force component: 1.317184678784295e-31 eV/Angstrom Maximum stress component: 1.6389481770697475e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 5.32679967e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.56939396e-32 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.80409729e-33] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01]] cellpar = Cell([[3.8859169714556256, -3.9719667660366697e-38, 6.205143726429423e-38], [2.4194289073384824e-37, 3.885916971455638, -1.160757094787898e-18], [1.7499487895803476e-37, -7.274063182807747e-18, 8.518980532299583]]) forces = [[-3.59232185e-32 -7.78336401e-32 -5.25022710e-32] [-1.79616093e-32 1.01782452e-31 -4.59394872e-32] [ 7.78336401e-32 3.14328162e-32 2.62511355e-32] [ 1.31718468e-31 -5.98720309e-33 2.62511355e-32] [-1.49680077e-32 5.98720309e-33 -2.62511355e-32] [-1.19744062e-32 -4.78976247e-32 1.43074358e-50] [ 2.09552108e-32 -2.69424139e-32 8.04793265e-51] [ 2.09552108e-32 -1.79616093e-32 5.36528843e-51]] stress = [ 1.63894818e-10 1.63894818e-10 -1.26123008e-10 2.19922795e-26 -1.58181477e-47 6.23843348e-63] energy per atom = -2.3289109899568197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0