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_2004NISTretabulation_CuTa__MO_950828638160_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 09:52:02 -152.653928 0.499466 BFGS: 1 09:52:02 -152.677945 0.477222 BFGS: 2 09:52:02 -152.761193 0.315816 BFGS: 3 09:52:02 -152.766900 0.289134 BFGS: 4 09:52:02 -152.785311 0.220123 BFGS: 5 09:52:02 -152.806904 0.232833 BFGS: 6 09:52:02 -152.827211 0.199117 BFGS: 7 09:52:02 -152.842352 0.239357 BFGS: 8 09:52:02 -152.847700 0.269988 BFGS: 9 09:52:02 -152.852209 0.273659 BFGS: 10 09:52:02 -152.856537 0.261909 BFGS: 11 09:52:02 -152.860527 0.245398 BFGS: 12 09:52:02 -152.865389 0.226838 BFGS: 13 09:52:02 -152.872988 0.201298 BFGS: 14 09:52:02 -152.882663 0.204372 BFGS: 15 09:52:02 -152.892374 0.189025 BFGS: 16 09:52:02 -152.901694 0.155783 BFGS: 17 09:52:02 -152.909752 0.110484 BFGS: 18 09:52:02 -152.915410 0.060038 BFGS: 19 09:52:02 -152.917267 0.042256 BFGS: 20 09:52:02 -152.917706 0.042490 BFGS: 21 09:52:02 -152.918842 0.042835 BFGS: 22 09:52:02 -152.919964 0.038190 BFGS: 23 09:52:02 -152.921395 0.036180 BFGS: 24 09:52:02 -152.922100 0.023586 BFGS: 25 09:52:02 -152.922306 0.016196 BFGS: 26 09:52:02 -152.922375 0.014989 BFGS: 27 09:52:02 -152.922500 0.015054 BFGS: 28 09:52:02 -152.922730 0.016439 BFGS: 29 09:52:02 -152.923034 0.015323 BFGS: 30 09:52:02 -152.923236 0.009226 BFGS: 31 09:52:02 -152.923289 0.008455 BFGS: 32 09:52:02 -152.923297 0.007080 BFGS: 33 09:52:02 -152.923303 0.005684 BFGS: 34 09:52:02 -152.923314 0.002910 BFGS: 35 09:52:02 -152.923324 0.002016 BFGS: 36 09:52:02 -152.923328 0.000645 BFGS: 37 09:52:02 -152.923329 0.000189 BFGS: 38 09:52:03 -152.923329 0.000020 BFGS: 39 09:52:03 -152.923329 0.000001 BFGS: 40 09:52:03 -152.923329 0.000000 BFGS: 41 09:52:03 -152.923329 0.000000 BFGS: 42 09:52:03 -152.923329 0.000000 Minimization converged after 42 steps. Maximum force component: 7.62558625859733e-09 eV/Angstrom Maximum stress component: 3.325277408782156e-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] [6.03032158e-01 6.03032158e-01 7.59673663e-33] [3.96967842e-01 3.96967842e-01 0.00000000e+00] [8.96967842e-01 1.03032158e-01 5.00000000e-01] [1.03032158e-01 8.96967842e-01 5.00000000e-01] [9.30492414e-01 2.58591070e-01 0.00000000e+00] [6.95075856e-02 7.41408930e-01 4.11489901e-33] [2.41408930e-01 4.30492414e-01 5.00000000e-01] [7.58591070e-01 5.69507586e-01 5.00000000e-01] [5.69507586e-01 7.58591070e-01 5.00000000e-01] [4.30492414e-01 2.41408930e-01 5.00000000e-01] [2.58591070e-01 9.30492414e-01 0.00000000e+00] [7.41408930e-01 6.95075856e-02 3.91706733e-33] [8.75521303e-01 5.35632686e-01 6.01408317e-33] [1.24478697e-01 4.64367314e-01 0.00000000e+00] [9.64367314e-01 3.75521303e-01 5.00000000e-01] [3.56326859e-02 6.24478697e-01 5.00000000e-01] [6.24478697e-01 3.56326859e-02 5.00000000e-01] [3.75521303e-01 9.64367314e-01 5.00000000e-01] [5.35632686e-01 8.75521303e-01 7.59673663e-33] [4.64367314e-01 1.24478697e-01 0.00000000e+00]] cellpar = Cell([[10.395886234070392, -4.324231878981083e-36, -1.9181533593445026e-32], [-3.0722866395150476e-36, 10.395886234070392, 7.726338973996027e-18], [6.642177707586315e-32, 3.418547963043593e-18, 4.8675973262977585]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.28430224e-10 -3.28430224e-10 -2.44123017e-28] [ 3.28430224e-10 3.28430224e-10 2.44093018e-28] [ 3.28430224e-10 -3.28430224e-10 -2.44093018e-28] [-3.28430224e-10 3.28430224e-10 2.44123017e-28] [ 9.68425594e-11 4.36695490e-09 3.24556974e-27] [-9.68425594e-11 -4.36695490e-09 -3.24562974e-27] [-4.36695490e-09 9.68425594e-11 7.20344715e-29] [ 4.36695490e-09 -9.68425594e-11 -7.19144760e-29] [-9.68425594e-11 4.36695490e-09 3.24562974e-27] [ 9.68425594e-11 -4.36695490e-09 -3.24556974e-27] [ 4.36695490e-09 9.68425594e-11 7.19444749e-29] [-4.36695490e-09 -9.68425594e-11 -7.20044726e-29] [ 7.62558626e-09 -2.63198566e-09 -1.95612119e-27] [-7.62558626e-09 2.63198566e-09 1.95612119e-27] [ 2.63198566e-09 7.62558626e-09 5.66739104e-27] [-2.63198566e-09 -7.62558626e-09 -5.66739104e-27] [-7.62558626e-09 -2.63198566e-09 -1.95612119e-27] [ 7.62558626e-09 2.63198566e-09 1.95609119e-27] [-2.63198566e-09 7.62558626e-09 5.66742103e-27] [ 2.63198566e-09 -7.62558626e-09 -5.66742103e-27]] stress = [-1.08438572e-10 -1.08438572e-10 -3.32527741e-10 3.72856778e-26 4.84933596e-43 -3.20503605e-59] energy per atom = -6.951060392085673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0