element(s): ['Al', 'Sm'] AFLOW prototype label: AB_oP16_57_cd_2d Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9065', '2.0020317', '0.96588504', '0.92349194', '0.3432795', '0.8975176', '0.84347164', '0.98911595', '0.596241', '0.66495928'] model name: EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Sm', 'Sm'] representative atom coordinates = [[0.92349194 0.25 0. ] [0.3432795 0.8975176 0.25 ] [0.84347164 0.98911595 0.25 ] [0.596241 0.66495928 0.25 ]] spacegroup = 57 cell = [[5.9065, 0, 0], [0, 11.825, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 16:22:58 -71.332528 0.3342 BFGS: 1 16:22:58 -71.348032 0.3002 BFGS: 2 16:22:58 -71.410261 0.1517 BFGS: 3 16:22:58 -71.412332 0.1485 BFGS: 4 16:22:58 -71.436283 0.1079 BFGS: 5 16:22:58 -71.439202 0.1265 BFGS: 6 16:22:58 -71.442859 0.1226 BFGS: 7 16:22:58 -71.448180 0.0809 BFGS: 8 16:22:58 -71.450911 0.0542 BFGS: 9 16:22:58 -71.451955 0.0498 BFGS: 10 16:22:58 -71.452673 0.0478 BFGS: 11 16:22:58 -71.454012 0.0463 BFGS: 12 16:22:58 -71.455811 0.0387 BFGS: 13 16:22:58 -71.457269 0.0311 BFGS: 14 16:22:58 -71.457802 0.0249 BFGS: 15 16:22:58 -71.457939 0.0207 BFGS: 16 16:22:58 -71.458054 0.0164 BFGS: 17 16:22:58 -71.458265 0.0198 BFGS: 18 16:22:58 -71.458487 0.0210 BFGS: 19 16:22:58 -71.458631 0.0166 BFGS: 20 16:22:58 -71.458694 0.0129 BFGS: 21 16:22:58 -71.458738 0.0107 BFGS: 22 16:22:58 -71.458789 0.0103 BFGS: 23 16:22:58 -71.458831 0.0101 BFGS: 24 16:22:58 -71.458857 0.0096 BFGS: 25 16:22:58 -71.458878 0.0088 BFGS: 26 16:22:58 -71.458912 0.0095 BFGS: 27 16:22:58 -71.458971 0.0088 BFGS: 28 16:22:58 -71.459036 0.0076 BFGS: 29 16:22:58 -71.459071 0.0053 BFGS: 30 16:22:58 -71.459080 0.0053 BFGS: 31 16:22:58 -71.459082 0.0052 BFGS: 32 16:22:58 -71.459087 0.0049 BFGS: 33 16:22:58 -71.459094 0.0038 BFGS: 34 16:22:58 -71.459101 0.0021 BFGS: 35 16:22:58 -71.459105 0.0009 BFGS: 36 16:22:58 -71.459105 0.0008 BFGS: 37 16:22:58 -71.459105 0.0008 BFGS: 38 16:22:58 -71.459105 0.0009 BFGS: 39 16:22:58 -71.459106 0.0010 BFGS: 40 16:22:58 -71.459106 0.0008 BFGS: 41 16:22:58 -71.459107 0.0005 BFGS: 42 16:22:58 -71.459107 0.0005 BFGS: 43 16:22:58 -71.459107 0.0005 BFGS: 44 16:22:58 -71.459107 0.0005 BFGS: 45 16:22:58 -71.459107 0.0004 BFGS: 46 16:22:58 -71.459107 0.0003 BFGS: 47 16:22:58 -71.459107 0.0001 BFGS: 48 16:22:58 -71.459107 0.0000 BFGS: 49 16:22:58 -71.459107 0.0000 BFGS: 50 16:22:58 -71.459107 0.0000 BFGS: 51 16:22:58 -71.459107 0.0000 BFGS: 52 16:22:58 -71.459107 0.0000 Minimization converged after 52 steps. Maximum force component: 1.6839314907022143e-09 eV/Angstrom Maximum stress component: 3.488286928198791e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[9.34092868e-01 2.50000000e-01 0.00000000e+00] [6.59071322e-02 7.50000000e-01 5.00000000e-01] [6.59071322e-02 7.50000000e-01 3.08181852e-33] [9.34092868e-01 2.50000000e-01 5.00000000e-01] [3.39712996e-01 9.01315051e-01 2.50000000e-01] [6.60287004e-01 9.86849491e-02 7.50000000e-01] [6.60287004e-01 4.01315051e-01 2.50000000e-01] [3.39712996e-01 5.98684949e-01 7.50000000e-01] [8.36209610e-01 9.85037533e-01 2.50000000e-01] [1.63790390e-01 1.49624674e-02 7.50000000e-01] [1.63790390e-01 4.85037533e-01 2.50000000e-01] [8.36209610e-01 5.14962467e-01 7.50000000e-01] [5.93610896e-01 6.66393789e-01 2.50000000e-01] [4.06389104e-01 3.33606211e-01 7.50000000e-01] [4.06389104e-01 1.66393789e-01 2.50000000e-01] [5.93610896e-01 8.33606211e-01 7.50000000e-01]] cellpar = Cell([[5.980204864557111, 6.960367570998166e-37, 0.0], [2.2763903034999936e-36, 11.717554979965866, 0.0], [0.0, 0.0, 5.63207284961586]]) forces = [[ 2.84819379e-10 5.77720064e-31 1.38841315e-31] [-2.84819379e-10 -5.77720064e-31 6.94206576e-32] [-2.84819379e-10 -5.77720064e-31 2.06092577e-31] [ 2.84819379e-10 -5.77720064e-31 -6.94206576e-32] [-1.85345850e-10 1.02862848e-10 0.00000000e+00] [ 1.85345850e-10 -1.02862848e-10 0.00000000e+00] [ 1.85345850e-10 1.02862848e-10 0.00000000e+00] [-1.85345850e-10 -1.02862848e-10 0.00000000e+00] [-1.03872735e-09 1.68393149e-09 -1.38841315e-31] [ 1.03872735e-09 -1.68393149e-09 1.38841315e-31] [ 1.03872735e-09 1.68393149e-09 -2.77682630e-31] [-1.03872735e-09 -1.68393149e-09 2.77682630e-31] [ 1.59881660e-09 -1.24255168e-09 1.38841315e-31] [-1.59881660e-09 1.24255168e-09 -1.38841315e-31] [-1.59881660e-09 -1.24255168e-09 2.77682630e-31] [ 1.59881660e-09 1.24255168e-09 -2.77682630e-31]] stress = [ 2.07228444e-11 3.48828693e-11 -5.95644191e-12 0.00000000e+00 0.00000000e+00 2.19915306e-47] energy per atom = -4.466194201253183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0