element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 16:46:05 -152.653932 0.499700 BFGS: 1 16:46:06 -152.677949 0.477512 BFGS: 2 16:46:06 -152.761202 0.315844 BFGS: 3 16:46:06 -152.766923 0.288912 BFGS: 4 16:46:06 -152.785144 0.221012 BFGS: 5 16:46:06 -152.806746 0.232179 BFGS: 6 16:46:06 -152.827011 0.199713 BFGS: 7 16:46:06 -152.842162 0.238264 BFGS: 8 16:46:06 -152.847608 0.270176 BFGS: 9 16:46:06 -152.852153 0.273377 BFGS: 10 16:46:06 -152.856531 0.261964 BFGS: 11 16:46:06 -152.860445 0.245900 BFGS: 12 16:46:06 -152.865254 0.227572 BFGS: 13 16:46:06 -152.872788 0.203030 BFGS: 14 16:46:06 -152.882440 0.203033 BFGS: 15 16:46:06 -152.892129 0.188653 BFGS: 16 16:46:06 -152.901452 0.156195 BFGS: 17 16:46:06 -152.909567 0.111345 BFGS: 18 16:46:06 -152.915309 0.061635 BFGS: 19 16:46:06 -152.917276 0.042299 BFGS: 20 16:46:06 -152.917707 0.042361 BFGS: 21 16:46:06 -152.918899 0.042247 BFGS: 22 16:46:06 -152.919981 0.037227 BFGS: 23 16:46:06 -152.921429 0.035939 BFGS: 24 16:46:07 -152.922123 0.023230 BFGS: 25 16:46:07 -152.922318 0.016204 BFGS: 26 16:46:07 -152.922388 0.015061 BFGS: 27 16:46:07 -152.922515 0.015056 BFGS: 28 16:46:07 -152.922744 0.016215 BFGS: 29 16:46:07 -152.923050 0.014896 BFGS: 30 16:46:07 -152.923251 0.009139 BFGS: 31 16:46:07 -152.923302 0.008252 BFGS: 32 16:46:07 -152.923310 0.006903 BFGS: 33 16:46:07 -152.923316 0.005536 BFGS: 34 16:46:07 -152.923326 0.002850 BFGS: 35 16:46:07 -152.923335 0.001989 BFGS: 36 16:46:07 -152.923339 0.000642 BFGS: 37 16:46:07 -152.923340 0.000185 BFGS: 38 16:46:07 -152.923340 0.000018 BFGS: 39 16:46:07 -152.923340 0.000001 BFGS: 40 16:46:07 -152.923340 0.000000 BFGS: 41 16:46:07 -152.923340 0.000000 Minimization converged after 41 steps. Maximum force component: 7.103553537021121e-09 eV/Angstrom Maximum stress component: 1.0754973117896292e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03032521e-01 6.03032521e-01 7.59674889e-33] [3.96967479e-01 3.96967479e-01 0.00000000e+00] [8.96967479e-01 1.03032521e-01 5.00000000e-01] [1.03032521e-01 8.96967479e-01 5.00000000e-01] [9.30492347e-01 2.58591117e-01 6.64715528e-33] [6.95076526e-02 7.41408883e-01 0.00000000e+00] [2.41408883e-01 4.30492347e-01 5.00000000e-01] [7.58591117e-01 5.69507653e-01 5.00000000e-01] [5.69507653e-01 7.58591117e-01 5.00000000e-01] [4.30492347e-01 2.41408883e-01 5.00000000e-01] [2.58591117e-01 9.30492347e-01 4.43143685e-33] [7.41408883e-01 6.95076526e-02 0.00000000e+00] [8.75521128e-01 5.35636575e-01 3.87750724e-33] [1.24478872e-01 4.64363425e-01 0.00000000e+00] [9.64363425e-01 3.75521128e-01 5.00000000e-01] [3.56365753e-02 6.24478872e-01 5.00000000e-01] [6.24478872e-01 3.56365753e-02 5.00000000e-01] [3.75521128e-01 9.64363425e-01 5.00000000e-01] [5.35636575e-01 8.75521128e-01 0.00000000e+00] [4.64363425e-01 1.24478872e-01 3.64010884e-33]] cellpar = Cell([[10.395889441831612, 1.9979608181096857e-36, -5.522544361179083e-32], [6.140055191461918e-36, 10.39588944183161, -4.644434484200207e-18], [4.8538847744015095e-32, -2.5174445726173338e-18, 4.867589475249464]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.38495901e-10 -2.38495901e-10 1.06549670e-28] [ 2.38495901e-10 2.38495901e-10 -1.06609667e-28] [ 2.38495901e-10 -2.38495901e-10 1.06579669e-28] [-2.38495901e-10 2.38495901e-10 -1.06549670e-28] [-6.03036166e-11 2.57877710e-10 -1.15238624e-28] [ 6.03036166e-11 -2.57877710e-10 1.15208625e-28] [-2.57877710e-10 -6.03036166e-11 2.71210448e-29] [ 2.57877710e-10 6.03036166e-11 -2.69410518e-29] [ 6.03036166e-11 2.57877710e-10 -1.15208625e-28] [-6.03036166e-11 -2.57877710e-10 1.15268623e-28] [ 2.57877710e-10 -6.03036166e-11 2.69410518e-29] [-2.57877710e-10 6.03036166e-11 -2.71210448e-29] [ 7.10355354e-09 -1.74550904e-09 7.79728065e-28] [-7.10355354e-09 1.74550904e-09 -7.79818062e-28] [ 1.74550904e-09 7.10355354e-09 -3.17356097e-27] [-1.74550904e-09 -7.10355354e-09 3.17356097e-27] [-7.10355354e-09 -1.74550904e-09 7.79818062e-28] [ 7.10355354e-09 1.74550904e-09 -7.79698066e-28] [-1.74550904e-09 7.10355354e-09 -3.17356097e-27] [ 1.74550904e-09 -7.10355354e-09 3.17356097e-27]] stress = [-1.12160202e-11 -1.12160202e-11 -1.07549731e-10 1.75311919e-26 -3.57760792e-34 5.83169568e-50] energy per atom = -6.951061622144791 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0