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: MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 ==== 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 22:02:30 -0.006046 0.032049 BFGS: 1 22:02:30 -0.006067 0.032210 BFGS: 2 22:02:30 -0.008939 0.055516 BFGS: 3 22:02:30 -0.013420 0.094728 BFGS: 4 22:02:30 -0.020481 0.159829 BFGS: 5 22:02:30 -0.031664 0.266187 BFGS: 6 22:02:30 -0.049393 0.436512 BFGS: 7 22:02:30 -0.077401 0.702262 BFGS: 8 22:02:30 -0.121246 1.102053 BFGS: 9 22:02:30 -0.188622 1.670846 BFGS: 10 22:02:30 -0.288575 2.406337 BFGS: 11 22:02:30 -0.427641 3.184970 BFGS: 12 22:02:31 -0.599261 3.570795 BFGS: 13 22:02:31 -0.758888 2.396231 BFGS: 14 22:02:31 -0.769365 3.130463 BFGS: 15 22:02:31 -0.798170 0.773039 BFGS: 16 22:02:31 -0.802733 0.258678 BFGS: 17 22:02:31 -0.807203 0.410256 BFGS: 18 22:02:31 -0.812517 0.747475 BFGS: 19 22:02:31 -0.826451 0.971487 BFGS: 20 22:02:31 -0.837225 0.647763 BFGS: 21 22:02:31 -0.843678 0.257775 BFGS: 22 22:02:31 -0.846865 0.021741 BFGS: 23 22:02:31 -0.848512 0.109506 BFGS: 24 22:02:32 -0.850553 0.165005 BFGS: 25 22:02:32 -0.850633 0.092906 BFGS: 26 22:02:32 -0.850669 0.001583 BFGS: 27 22:02:32 -0.850669 0.000015 BFGS: 28 22:02:32 -0.850669 0.000000 Minimization converged after 28 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.564511913971563e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H'] basis = [[0. 0. 0.]] cellpar = Cell([[3.6821082748907665, -1.6998708670323092e-33, -6.184433431430683e-33], [-1.9615010517457426e-33, 3.682108274890766, -2.5359886687070763e-17], [5.311445477906309e-33, 3.9603113477588715e-17, 1.107715615700321]]) forces = [[0. 0. 0.]] stress = [ 2.31809963e-44 9.30916609e-43 5.56451191e-11 -7.10711308e-27 2.41476556e-44 -3.08418997e-60] energy per atom = -0.8506691860440653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0