element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_oC12_65_acg_h Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523'] model name: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0.5 ] [0.67226996 0. 0. ] [0.84252523 0. 0.5 ]] spacegroup = 65 cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]] ========================================= Step Time Energy fmax BFGS: 0 09:49:36 -48.467842 1.2042 BFGS: 1 09:49:36 -48.560116 0.9934 BFGS: 2 09:49:36 -48.739601 0.6021 BFGS: 3 09:49:36 -48.790332 0.5077 BFGS: 4 09:49:36 -48.812782 0.4633 BFGS: 5 09:49:36 -48.869725 0.3202 BFGS: 6 09:49:36 -48.901441 0.1660 BFGS: 7 09:49:36 -48.905010 0.1265 BFGS: 8 09:49:36 -48.905970 0.1242 BFGS: 9 09:49:36 -48.906819 0.1198 BFGS: 10 09:49:36 -48.908940 0.0985 BFGS: 11 09:49:36 -48.911917 0.1191 BFGS: 12 09:49:36 -48.914896 0.1008 BFGS: 13 09:49:36 -48.916583 0.0798 BFGS: 14 09:49:36 -48.917594 0.0749 BFGS: 15 09:49:36 -48.918620 0.0599 BFGS: 16 09:49:36 -48.919617 0.0420 BFGS: 17 09:49:36 -48.920101 0.0233 BFGS: 18 09:49:36 -48.920188 0.0049 BFGS: 19 09:49:36 -48.920193 0.0025 BFGS: 20 09:49:36 -48.920193 0.0022 BFGS: 21 09:49:36 -48.920193 0.0019 BFGS: 22 09:49:36 -48.920194 0.0017 BFGS: 23 09:49:36 -48.920195 0.0017 BFGS: 24 09:49:36 -48.920197 0.0014 BFGS: 25 09:49:36 -48.920198 0.0008 BFGS: 26 09:49:36 -48.920198 0.0002 BFGS: 27 09:49:36 -48.920198 0.0000 BFGS: 28 09:49:36 -48.920198 0.0000 BFGS: 29 09:49:36 -48.920198 0.0000 BFGS: 30 09:49:36 -48.920198 0.0000 Minimization converged after 30 steps. Maximum force component: 1.4689633728165454e-09 eV/Angstrom Maximum stress component: 9.709010157570778e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.27033189e-52 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.66753040e-01 0.00000000e+00 2.23415100e-36] [3.33246960e-01 0.00000000e+00 0.00000000e+00] [1.66753040e-01 5.00000000e-01 1.68577811e-36] [8.33246960e-01 5.00000000e-01 0.00000000e+00] [8.33243573e-01 0.00000000e+00 5.00000000e-01] [1.66756427e-01 0.00000000e+00 5.00000000e-01] [3.33243573e-01 5.00000000e-01 5.00000000e-01] [6.66756427e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.852289110924474, 2.5826598962070853e-38, 0.0], [1.739437093595717e-36, 3.9449799572047533, 0.0], [0.0, 0.0, 4.022728209891716]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.46896337e-09 3.20092832e-48 0.00000000e+00] [-1.46896337e-09 -3.20092832e-48 0.00000000e+00] [ 1.46896337e-09 3.20092832e-48 0.00000000e+00] [-1.46896337e-09 -3.20092832e-48 0.00000000e+00] [ 6.96730876e-10 1.51820368e-48 0.00000000e+00] [-6.96730876e-10 -1.51820368e-48 0.00000000e+00] [ 6.96730876e-10 1.51820368e-48 0.00000000e+00] [-6.96730876e-10 -1.51820368e-48 0.00000000e+00]] stress = [4.75524880e-11 3.79476633e-11 9.70901016e-11 0.00000000e+00 0.00000000e+00 5.27234010e-34] energy per atom = -4.076683153486274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0