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: MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 ==== 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 15:57:06 -0.002283 0.004755 BFGS: 1 15:57:06 -0.002284 0.004757 BFGS: 2 15:57:06 -0.003118 0.006437 BFGS: 3 15:57:06 -0.004244 0.008677 BFGS: 4 15:57:06 -0.005757 0.011646 BFGS: 5 15:57:06 -0.007784 0.015552 BFGS: 6 15:57:06 -0.010483 0.020648 BFGS: 7 15:57:06 -0.014053 0.027228 BFGS: 8 15:57:06 -0.018741 0.035616 BFGS: 9 15:57:06 -0.024844 0.046137 BFGS: 10 15:57:06 -0.032702 0.059052 BFGS: 11 15:57:06 -0.042684 0.074446 BFGS: 12 15:57:06 -0.055146 0.092021 BFGS: 13 15:57:06 -0.070350 0.110748 BFGS: 14 15:57:06 -0.088314 0.128279 BFGS: 15 15:57:06 -0.108550 0.140000 BFGS: 16 15:57:06 -0.129613 0.137498 BFGS: 17 15:57:06 -0.148371 0.106118 BFGS: 18 15:57:06 -0.158794 0.021127 BFGS: 19 15:57:06 -0.158972 0.012602 BFGS: 20 15:57:07 -0.159054 0.000719 BFGS: 21 15:57:07 -0.159054 0.000023 BFGS: 22 15:57:07 -0.159054 0.000000 BFGS: 23 15:57:07 -0.159054 0.000000 Minimization converged after 23 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0549189868044586e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.4012761601276305, 1.480484099997718e-32, -1.935753340790216e-32], [8.001231923018772e-33, 2.40127616012763, 5.543797808272068e-17], [1.0264843644332615e-32, 5.5437978082720644e-17, 2.4012761601276305]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 2.05491899e-13 2.05491899e-13 2.05491899e-13 -3.11654596e-29 1.78137353e-34 -2.74032765e-50] energy per atom = -0.07952718425385556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0