element(s): ['Mg'] 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: ['3.1895', '1.6237655'] model name: EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.1895, 0, 0], [-1.59475, 2.7621880253705, 0], [0, 0, 5.179]] ========================================= Step Time Energy fmax BFGS: 0 14:59:10 -3.019834 0.0305 BFGS: 1 14:59:10 -3.019870 0.0271 BFGS: 2 14:59:10 -3.020002 0.0015 BFGS: 3 14:59:10 -3.020002 0.0012 BFGS: 4 14:59:10 -3.020002 0.0008 BFGS: 5 14:59:10 -3.020002 0.0006 BFGS: 6 14:59:10 -3.020002 0.0002 BFGS: 7 14:59:10 -3.020002 0.0001 BFGS: 8 14:59:10 -3.020002 0.0000 BFGS: 9 14:59:10 -3.020002 0.0000 BFGS: 10 14:59:10 -3.020002 0.0000 BFGS: 11 14:59:10 -3.020002 0.0000 Minimization converged after 11 steps. Maximum force component: 2.131202598107192e-32 eV/Angstrom Maximum stress component: 2.049876452213307e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.1959999971371946, -2.197973273835193e-18, 1.499915674830512e-39], [-1.5979999985685973, 2.767817188015804, 4.831589075191649e-38], [1.2243279161456126e-38, 4.1071675754097026e-38, 5.1871108851812044]]) forces = [[ 4.92421768e-33 -2.84299840e-33 2.13120260e-32] [-4.92421768e-33 2.84299840e-33 -2.13120260e-32]] stress = [ 2.04987645e-11 2.04987645e-11 1.12242363e-11 5.36583783e-35 -3.09796792e-35 1.01959410e-26] energy per atom = -1.5100011622233378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0