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_LiSiegelAdams_2003_Ta__MO_103054252769_005 ==== 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 -156.503739 0.517717 BFGS: 1 16:46:06 -156.516799 0.498545 BFGS: 2 16:46:06 -156.566171 0.385801 BFGS: 3 16:46:06 -156.576498 0.324745 BFGS: 4 16:46:06 -156.586156 0.249316 BFGS: 5 16:46:06 -156.597673 0.126075 BFGS: 6 16:46:06 -156.602185 0.090175 BFGS: 7 16:46:06 -156.604103 0.052829 BFGS: 8 16:46:06 -156.604768 0.044698 BFGS: 9 16:46:07 -156.605314 0.038467 BFGS: 10 16:46:07 -156.605753 0.035825 BFGS: 11 16:46:07 -156.606137 0.035977 BFGS: 12 16:46:07 -156.606624 0.035234 BFGS: 13 16:46:07 -156.607206 0.034925 BFGS: 14 16:46:07 -156.607607 0.026928 BFGS: 15 16:46:07 -156.607754 0.026004 BFGS: 16 16:46:07 -156.607826 0.024990 BFGS: 17 16:46:07 -156.607940 0.022760 BFGS: 18 16:46:07 -156.608140 0.018773 BFGS: 19 16:46:07 -156.608384 0.018194 BFGS: 20 16:46:07 -156.608537 0.015885 BFGS: 21 16:46:07 -156.608580 0.011980 BFGS: 22 16:46:07 -156.608595 0.009886 BFGS: 23 16:46:07 -156.608618 0.008108 BFGS: 24 16:46:07 -156.608666 0.009618 BFGS: 25 16:46:07 -156.608739 0.009906 BFGS: 26 16:46:07 -156.608802 0.006513 BFGS: 27 16:46:07 -156.608824 0.002041 BFGS: 28 16:46:07 -156.608826 0.000638 BFGS: 29 16:46:07 -156.608826 0.000541 BFGS: 30 16:46:07 -156.608827 0.000462 BFGS: 31 16:46:07 -156.608827 0.000215 BFGS: 32 16:46:07 -156.608827 0.000047 BFGS: 33 16:46:07 -156.608827 0.000009 BFGS: 34 16:46:07 -156.608827 0.000003 BFGS: 35 16:46:07 -156.608827 0.000000 BFGS: 36 16:46:07 -156.608827 0.000000 Minimization converged after 36 steps. Maximum force component: 2.8872857546664866e-09 eV/Angstrom Maximum stress component: 1.1137072874113962e-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] [6.04364191e-01 6.04364191e-01 2.14291458e-33] [3.95635809e-01 3.95635809e-01 0.00000000e+00] [8.95635809e-01 1.04364191e-01 5.00000000e-01] [1.04364191e-01 8.95635809e-01 5.00000000e-01] [9.30536612e-01 2.57397189e-01 0.00000000e+00] [6.94633883e-02 7.42602811e-01 3.65089151e-33] [2.42602811e-01 4.30536612e-01 5.00000000e-01] [7.57397189e-01 5.69463388e-01 5.00000000e-01] [5.69463388e-01 7.57397189e-01 5.00000000e-01] [4.30536612e-01 2.42602811e-01 5.00000000e-01] [2.57397189e-01 9.30536612e-01 0.00000000e+00] [7.42602811e-01 6.94633883e-02 8.13513868e-34] [8.79044367e-01 5.34379894e-01 3.57152430e-34] [1.20955633e-01 4.65620106e-01 0.00000000e+00] [9.65620106e-01 3.79044367e-01 5.00000000e-01] [3.43798939e-02 6.20955633e-01 5.00000000e-01] [6.20955633e-01 3.43798939e-02 5.00000000e-01] [3.79044367e-01 9.65620106e-01 5.00000000e-01] [5.34379894e-01 8.79044367e-01 3.17468827e-33] [4.65620106e-01 1.20955633e-01 0.00000000e+00]] cellpar = Cell([[10.675433196757512, 3.517380097312642e-36, 4.2683058056120937e-32], [4.7272831738293904e-36, 10.675433196757506, -3.021566881198159e-18], [-5.766747528253846e-32, -1.3599304612313186e-18, 4.853213374744281]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.88728575e-09 2.88728575e-09 -8.17215269e-28] [-2.88728575e-09 -2.88728575e-09 8.17216204e-28] [-2.88728575e-09 2.88728575e-09 -8.17216204e-28] [ 2.88728575e-09 -2.88728575e-09 8.17215269e-28] [ 1.60263809e-09 1.69957160e-09 -4.81049347e-28] [-1.60263809e-09 -1.69957160e-09 4.81045983e-28] [-1.69957160e-09 1.60263809e-09 -4.53605785e-28] [ 1.69957160e-09 -1.60263809e-09 4.53609542e-28] [-1.60263809e-09 1.69957160e-09 -4.81046509e-28] [ 1.60263809e-09 -1.69957160e-09 4.81049255e-28] [ 1.69957160e-09 1.60263809e-09 -4.53609524e-28] [-1.69957160e-09 -1.60263809e-09 4.53605785e-28] [-1.05324147e-10 -1.44535512e-09 4.09091683e-28] [ 1.05324147e-10 1.44535512e-09 -4.09090796e-28] [ 1.44535512e-09 -1.05324147e-10 2.98146091e-29] [-1.44535512e-09 1.05324147e-10 -2.98132070e-29] [ 1.05324147e-10 -1.44535512e-09 4.09090865e-28] [-1.05324147e-10 1.44535512e-09 -4.09092267e-28] [-1.44535512e-09 -1.05324147e-10 2.98136744e-29] [ 1.44535512e-09 1.05324147e-10 -2.98146091e-29]] stress = [-5.72264345e-12 -5.72264345e-12 1.11370729e-10 3.22813298e-27 -3.41500244e-43 -1.37940797e-59] energy per atom = -7.118583026041458 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0