element(s): ['Ta'] AFLOW prototype label: A_tP4_127_g Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3819', '0.50872368', '0.28968096'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta'] representative atom coordinates = [[0.28968096 0.78968096 0. ]] spacegroup = 127 cell = [[5.3819, 0, 0], [0, 5.3819, 0], [0, 0, 2.7379]] ========================================= Step Time Energy fmax BFGS: 0 17:59:01 -27.936666 3.435432 BFGS: 1 17:59:01 -28.248179 3.189904 BFGS: 2 17:59:01 -28.523023 2.725485 BFGS: 3 17:59:01 -28.738678 2.023159 BFGS: 4 17:59:01 -28.880513 1.093359 BFGS: 5 17:59:01 -28.941418 0.481569 BFGS: 6 17:59:01 -28.957340 0.515615 BFGS: 7 17:59:01 -29.035508 1.006367 BFGS: 8 17:59:01 -29.087914 1.606072 BFGS: 9 17:59:01 -29.131707 1.431741 BFGS: 10 17:59:01 -29.183574 0.246687 BFGS: 11 17:59:01 -29.184545 0.072177 BFGS: 12 17:59:01 -29.184743 0.053521 BFGS: 13 17:59:01 -29.184926 0.012518 BFGS: 14 17:59:01 -29.184933 0.002782 BFGS: 15 17:59:01 -29.184933 0.000173 BFGS: 16 17:59:01 -29.184933 0.000004 BFGS: 17 17:59:01 -29.184933 0.000000 BFGS: 18 17:59:01 -29.184933 0.000000 Minimization converged after 18 steps. Maximum force component: 8.442570923137032e-11 eV/Angstrom Maximum stress component: 6.29334646117729e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta'] basis = [[3.12623541e-01 8.12623541e-01 0.00000000e+00] [6.87376459e-01 1.87376459e-01 9.03803915e-34] [1.87376459e-01 3.12623541e-01 1.20507189e-33] [8.12623541e-01 6.87376459e-01 0.00000000e+00]] cellpar = Cell([[5.152532318116473, -1.7968782090233736e-35, -2.818271815597453e-35], [3.704357497944237e-35, 5.1525323181164735, -2.3553296077638163e-17], [-1.4995362754114128e-32, -1.1663280661027241e-17, 2.5570988283831757]]) forces = [[-8.44257092e-11 -8.44257092e-11 3.85929433e-28] [ 8.44257092e-11 8.44257092e-11 -3.85928694e-28] [ 8.44257092e-11 -8.44257092e-11 3.85928448e-28] [-8.44257092e-11 8.44257092e-11 -3.85927463e-28]] stress = [-3.61688352e-11 -3.61688352e-11 -6.29334646e-11 -4.12772944e-27 -1.46174714e-35 -1.20740616e-53] energy per atom = -7.296233364248748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0