element(s): ['Al', 'Sm'] AFLOW prototype label: A4B_tI10_139_de_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: ['4.288', '2.6274254', '0.61296745'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Sm'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.61296745] [0. 0. 0. ]] spacegroup = 139 cell = [[4.288, 0, 0], [0, 4.288, 0], [0, 0, 11.2664]] ========================================= Step Time Energy fmax BFGS: 0 16:50:54 -103.844562 13.664729 BFGS: 1 16:50:54 -106.021331 13.764863 BFGS: 2 16:50:54 -108.143271 13.780203 BFGS: 3 16:50:54 -110.223483 13.725379 BFGS: 4 16:50:54 -112.263549 13.629962 BFGS: 5 16:50:54 -114.261880 13.525841 BFGS: 6 16:50:54 -116.198687 13.317935 BFGS: 7 16:50:54 -118.069762 13.057522 BFGS: 8 16:50:54 -119.865547 12.743337 BFGS: 9 16:50:54 -121.579933 12.384554 BFGS: 10 16:50:55 -123.213181 11.959775 BFGS: 11 16:50:55 -124.748777 11.485141 BFGS: 12 16:50:55 -126.175260 10.931802 BFGS: 13 16:50:55 -127.490066 10.309570 BFGS: 14 16:50:55 -128.685565 9.614775 BFGS: 15 16:50:56 -129.756861 8.854569 BFGS: 16 16:50:56 -130.699723 8.003529 BFGS: 17 16:50:56 -131.510372 7.070134 BFGS: 18 16:50:56 -132.186118 6.054601 BFGS: 19 16:50:56 -132.725474 4.960409 BFGS: 20 16:50:57 -133.128652 3.795758 BFGS: 21 16:50:57 -133.398631 2.587927 BFGS: 22 16:50:57 -133.543862 1.350437 BFGS: 23 16:50:58 -133.585123 0.420609 BFGS: 24 16:50:58 -133.590062 0.400136 BFGS: 25 16:50:58 -133.616111 0.186271 BFGS: 26 16:50:58 -133.622373 0.012039 BFGS: 27 16:50:59 -133.622384 0.003072 BFGS: 28 16:50:59 -133.622384 0.000651 BFGS: 29 16:50:59 -133.622384 0.000009 BFGS: 30 16:50:59 -133.622384 0.000000 BFGS: 31 16:51:00 -133.622384 0.000000 Minimization converged after 31 steps. Maximum force component: 3.6385935493270983e-09 eV/Angstrom Maximum stress component: 1.0957409843973828e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm'] basis = [[1.09772534e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 6.20124977e-01] [0.00000000e+00 3.13699223e-33 3.79875023e-01] [5.00000000e-01 5.00000000e-01 1.20124977e-01] [5.00000000e-01 5.00000000e-01 8.79875023e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.9292260680442452, -1.3059084589972154e-35, 3.527610026505151e-32], [-5.7973653139045366e-36, 3.9292260680442443, -6.399484596694397e-17], [-1.958008435757717e-32, -1.7081415853153232e-16, 9.865393103020962]]) forces = [[-9.65429858e-63 3.87451604e-31 4.86401433e-30] [-1.54453914e-62 -3.87451604e-31 7.78242293e-30] [-2.12376276e-62 -3.87451604e-31 1.07008315e-29] [ 1.93725802e-31 3.87451604e-31 5.83681720e-30] [ 7.22160464e-42 6.30003578e-26 -3.63859355e-09] [-7.22160464e-42 -6.30003578e-26 3.63859355e-09] [ 7.22160464e-42 6.30003578e-26 -3.63859355e-09] [-7.22160464e-42 -6.30003578e-26 3.63859355e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.21315683e-11 3.21315683e-11 1.09574098e-10 -3.47819885e-26 -1.27191778e-33 4.20591302e-49] energy per atom = -13.36223839269331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0