element(s): ['Mo'] AFLOW prototype label: A_hP1_191_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: ['2.7779', '0.90949998'] model name: SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.7779, 0, 0], [-1.38895, 2.4057319691728, 0], [0, 0, 2.5265]] ========================================= Step Time Energy fmax BFGS: 0 15:31:08 -9.785439 2.611407 BFGS: 1 15:31:08 -9.872279 1.595543 BFGS: 2 15:31:08 -9.891663 0.313798 BFGS: 3 15:31:08 -9.892588 0.025196 BFGS: 4 15:31:08 -9.892593 0.001556 BFGS: 5 15:31:08 -9.892593 0.000195 BFGS: 6 15:31:08 -9.892593 0.000004 BFGS: 7 15:31:08 -9.892593 0.000000 BFGS: 8 15:31:08 -9.892593 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0286117856209658e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo'] basis = [[0. 0. 0.]] cellpar = Cell([[2.7077905030938476, 3.049560939826179e-17, -4.5985861012861396e-38], [-1.3538952515469238, 2.3450153638055187, -9.493289780987072e-39], [-1.277783895166012e-38, 2.698754191944166e-35, 2.4553854315590504]]) forces = [[0. 0. 0.]] stress = [ 2.02861179e-10 2.02861179e-10 -3.15405535e-12 -8.91956862e-34 -1.54491460e-34 -1.10426873e-26] energy per atom = -4.537987575528648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0