element(s): ['He'] 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: ['2.8028', '0.97641644'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['He'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.8028, 0, 0], [-1.4014, 2.427296001727, 0], [0, 0, 2.7367]] ========================================= Step Time Energy fmax BFGS: 0 11:01:42 -0.009150 0.126224 BFGS: 1 11:01:42 -0.009727 0.130999 BFGS: 2 11:01:42 -0.033030 0.277496 BFGS: 3 11:01:42 -0.086698 0.525620 BFGS: 4 11:01:43 -0.182033 0.878421 BFGS: 5 11:01:43 -0.334938 1.341616 BFGS: 6 11:01:43 -0.565916 1.936025 BFGS: 7 11:01:43 -0.889998 2.801965 BFGS: 8 11:01:43 -1.339746 3.719602 BFGS: 9 11:01:43 -1.881856 3.986241 BFGS: 10 11:01:43 -2.482388 4.764111 BFGS: 11 11:01:43 -3.020745 5.247641 BFGS: 12 11:01:43 -3.589480 5.664777 BFGS: 13 11:01:43 -4.258698 5.885297 BFGS: 14 11:01:44 -5.087175 6.952915 BFGS: 15 11:01:44 -6.405571 12.542673 BFGS: 16 11:01:44 -8.776899 20.907864 BFGS: 17 11:01:44 -12.419482 42.591791 BFGS: 18 11:01:44 -17.181787 64.215911 BFGS: 19 11:01:45 -22.241670 111.585404 BFGS: 20 11:01:45 -37.762695 226.476058 Minimization stalled after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 403.3709675924814 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['He'] basis = [[0. 0. 0.]] cellpar = Cell([[0.49053367630484823, -2.6597348521885346e-16, -4.465008387835564e-34], [-0.24526683815242434, 0.4248146250917688, -2.171539849268851e-34], [1.110405991314171e-33, 1.2507021940198756e-33, 0.4036085523425534]]) forces = [[0. 0. 0.]] stress = [ 4.03370968e+02 4.03370968e+02 3.97124625e+02 3.79551559e-31 -3.09808723e-31 5.22353267e-13] energy per atom = -37.76269547123045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0