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 16:29:16 -15.822279 0.2802 BFGS: 1 16:29:16 -15.823417 0.2849 BFGS: 2 16:29:16 -15.839091 0.3459 BFGS: 3 16:29:16 -15.857886 0.4095 BFGS: 4 16:29:16 -15.880422 0.4757 BFGS: 5 16:29:16 -15.907351 0.5441 BFGS: 6 16:29:16 -15.939296 0.6140 BFGS: 7 16:29:16 -15.976792 0.6844 BFGS: 8 16:29:16 -16.020254 0.7545 BFGS: 9 16:29:16 -16.069947 0.8229 BFGS: 10 16:29:16 -16.125974 0.8886 BFGS: 11 16:29:16 -16.188269 0.9501 BFGS: 12 16:29:16 -16.256615 1.0066 BFGS: 13 16:29:16 -16.330649 1.0569 BFGS: 14 16:29:16 -16.409886 1.1002 BFGS: 15 16:29:16 -16.493739 1.1358 BFGS: 16 16:29:16 -16.581539 1.1634 BFGS: 17 16:29:16 -16.672559 1.1825 BFGS: 18 16:29:16 -16.766035 1.1932 BFGS: 19 16:29:16 -16.861183 1.1954 BFGS: 20 16:29:16 -16.957222 1.1895 BFGS: 21 16:29:16 -17.053450 1.1759 BFGS: 22 16:29:16 -17.149323 1.1551 BFGS: 23 16:29:16 -17.244336 1.1277 BFGS: 24 16:29:16 -17.338014 1.0943 BFGS: 25 16:29:16 -17.429917 1.0557 BFGS: 26 16:29:16 -17.519640 1.0125 BFGS: 27 16:29:16 -17.606813 0.9655 BFGS: 28 16:29:16 -17.691108 0.9152 BFGS: 29 16:29:16 -17.772233 0.8625 BFGS: 30 16:29:16 -17.849935 0.8080 BFGS: 31 16:29:16 -17.924003 0.7524 BFGS: 32 16:29:16 -17.994266 0.6962 BFGS: 33 16:29:16 -18.060592 0.6557 BFGS: 34 16:29:16 -18.122889 0.6192 BFGS: 35 16:29:16 -18.181106 0.5821 BFGS: 36 16:29:16 -18.235232 0.5446 BFGS: 37 16:29:16 -18.285299 0.5072 BFGS: 38 16:29:16 -18.331380 0.4702 BFGS: 39 16:29:16 -18.373578 0.4338 BFGS: 40 16:29:16 -18.412013 0.3981 BFGS: 41 16:29:16 -18.446814 0.3631 BFGS: 42 16:29:16 -18.478120 0.3290 BFGS: 43 16:29:16 -18.506073 0.2956 BFGS: 44 16:29:16 -18.530818 0.2631 BFGS: 45 16:29:16 -18.552497 0.2314 BFGS: 46 16:29:16 -18.571252 0.2004 BFGS: 47 16:29:16 -18.587217 0.1701 BFGS: 48 16:29:16 -18.600521 0.1405 BFGS: 49 16:29:16 -18.611284 0.1114 BFGS: 50 16:29:16 -18.619620 0.0828 BFGS: 51 16:29:16 -18.625634 0.0547 BFGS: 52 16:29:16 -18.629425 0.0271 BFGS: 53 16:29:16 -18.631092 0.0128 BFGS: 54 16:29:16 -18.631200 0.0095 BFGS: 55 16:29:16 -18.631207 0.0090 BFGS: 56 16:29:16 -18.631261 0.0063 BFGS: 57 16:29:16 -18.631281 0.0030 BFGS: 58 16:29:16 -18.631288 0.0004 BFGS: 59 16:29:16 -18.631288 0.0001 BFGS: 60 16:29:17 -18.631288 0.0000 BFGS: 61 16:29:17 -18.631288 0.0000 BFGS: 62 16:29:17 -18.631288 0.0000 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