element(s): ['H'] AFLOW prototype label: A_tP1_123_a 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: ['3.1695', '0.94664774'] model name: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0 0 0]] spacegroup = 123 cell = [[3.1695, 0, 0], [0, 3.1695, 0], [0, 0, 3.0004]] ========================================= Step Time Energy fmax BFGS: 0 10:55:09 0.041690 0.137952 BFGS: 1 10:55:09 0.041054 0.138558 BFGS: 2 10:55:09 0.024616 0.120955 BFGS: 3 10:55:09 0.011973 0.131632 BFGS: 4 10:55:09 0.004615 0.127514 BFGS: 5 10:55:09 0.000354 0.099899 BFGS: 6 10:55:09 -0.002311 0.058067 BFGS: 7 10:55:09 -0.003724 0.027031 BFGS: 8 10:55:09 -0.004243 0.009551 BFGS: 9 10:55:09 -0.004347 0.003757 BFGS: 10 10:55:09 -0.004374 0.001419 BFGS: 11 10:55:09 -0.004380 0.000544 BFGS: 12 10:55:09 -0.004381 0.000208 BFGS: 13 10:55:09 -0.004381 0.000079 BFGS: 14 10:55:10 -0.004382 0.000030 BFGS: 15 10:55:10 -0.004382 0.000012 BFGS: 16 10:55:10 -0.004382 0.000004 BFGS: 17 10:55:10 -0.004382 0.000002 BFGS: 18 10:55:10 -0.004382 0.000001 BFGS: 19 10:55:10 -0.004382 0.000000 BFGS: 20 10:55:10 -0.004382 0.000000 BFGS: 21 10:55:10 -0.004382 0.000000 BFGS: 22 10:55:10 -0.004382 0.000000 BFGS: 23 10:55:10 -0.004382 0.000000 Minimization converged after 23 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.5324158657826845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[4.466772677368952, -1.764147370361092e-33, 5.288004567780243e-33], [-5.3233719535162544e-33, 4.466772677368953, 4.7205659868362825e-18], [-5.773103893796984e-33, 4.096177105382866e-18, 3.7993735247840594]]) forces = [[0. 0. 0.]] stress = [-1.26082556e-46 -3.17992079e-44 -5.53241587e-11 -1.32374054e-27 6.08202893e-44 1.45524639e-60] energy per atom = -3.462941738918701e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0