element(s): ['H'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2058'] model name: EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[4.2058, 0, 0], [0, 4.2058, 0], [0, 0, 4.2058]] ========================================= Step Time Energy fmax BFGS: 0 16:10:49 -0.610475 0.555235 BFGS: 1 16:10:49 -0.623821 0.566573 BFGS: 2 16:10:49 -0.714397 0.642328 BFGS: 3 16:10:49 -0.816885 0.725363 BFGS: 4 16:10:49 -0.932342 0.815098 BFGS: 5 16:10:49 -1.062420 0.982213 BFGS: 6 16:10:49 -1.253326 1.481960 BFGS: 7 16:10:49 -1.462404 1.239632 BFGS: 8 16:10:49 -1.657252 1.357128 BFGS: 9 16:10:49 -1.868908 1.461767 BFGS: 10 16:10:49 -2.094412 1.538765 BFGS: 11 16:10:49 -2.397145 2.541274 BFGS: 12 16:10:49 -2.748868 2.013576 BFGS: 13 16:10:49 -3.048233 1.778881 BFGS: 14 16:10:49 -3.283802 1.384274 BFGS: 15 16:10:49 -3.448855 0.753923 BFGS: 16 16:10:49 -3.496239 0.150414 BFGS: 17 16:10:49 -3.497625 0.033212 BFGS: 18 16:10:49 -3.497706 0.002660 BFGS: 19 16:10:49 -3.497707 0.000052 BFGS: 20 16:10:49 -3.497707 0.000000 BFGS: 21 16:10:49 -3.497707 0.000000 Minimization converged after 21 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6650317183220543e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.626000009716129, -9.018018509150526e-33, 1.2071995807163912e-32], [-3.269377718471923e-34, 2.626000009716129, -3.236432159210268e-16], [2.8137580431047737e-32, -3.236432159210267e-16, 2.6260000097161282]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [1.66503172e-13 1.66503172e-13 1.66503172e-13 4.87031657e-29 4.46859527e-34 2.07588363e-49] energy per atom = -1.7488533125834023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0