element(s): ['He'] AFLOW prototype label: A_hP2_194_c 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: ['2.8848', '1.635122'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['He'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.8848, 0, 0], [-1.4424, 2.4983100848373, 0], [0, 0, 4.717]] ========================================= Step Time Energy fmax BFGS: 0 14:00:07 0.000569 0.007277 BFGS: 1 14:00:07 0.000567 0.007259 BFGS: 2 14:00:07 0.000071 0.001819 BFGS: 3 14:00:07 0.000021 0.000809 BFGS: 4 14:00:07 0.000005 0.000292 BFGS: 5 14:00:07 0.000001 0.000114 BFGS: 6 14:00:07 0.000000 0.000044 BFGS: 7 14:00:07 0.000000 0.000017 BFGS: 8 14:00:07 0.000000 0.000007 BFGS: 9 14:00:07 0.000000 0.000003 BFGS: 10 14:00:07 0.000000 0.000001 BFGS: 11 14:00:07 0.000000 0.000000 BFGS: 12 14:00:07 0.000000 0.000000 BFGS: 13 14:00:07 0.000000 0.000000 BFGS: 14 14:00:07 0.000000 0.000000 BFGS: 15 14:00:07 0.000000 0.000000 BFGS: 16 14:00:07 -0.000000 0.000000 Minimization converged after 16 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.4103883878231576e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['He', 'He'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9999417943924445, -3.0467962338747884e-17, 1.3139088487368957e-38], [-1.4999708971962222, 2.5980258038185315, -1.351206571808599e-38], [-1.055188680233836e-38, -1.5542601583742433e-38, 4.899476144128678]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.18759324e-10 -4.18759324e-10 -4.41038839e-10 -1.53913304e-40 2.66585684e-40 -2.11538173e-26] energy per atom = -8.257580895018509e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0