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 17:32:59 -152.653932 0.4997 BFGS: 1 17:32:59 -152.677949 0.4775 BFGS: 2 17:32:59 -152.761202 0.3158 BFGS: 3 17:32:59 -152.766923 0.2889 BFGS: 4 17:32:59 -152.785144 0.2210 BFGS: 5 17:32:59 -152.806746 0.2322 BFGS: 6 17:32:59 -152.827011 0.1997 BFGS: 7 17:32:59 -152.842162 0.2383 BFGS: 8 17:32:59 -152.847608 0.2702 BFGS: 9 17:32:59 -152.852153 0.2734 BFGS: 10 17:32:59 -152.856531 0.2620 BFGS: 11 17:32:59 -152.860445 0.2459 BFGS: 12 17:32:59 -152.865254 0.2276 BFGS: 13 17:32:59 -152.872788 0.2030 BFGS: 14 17:32:59 -152.882440 0.2030 BFGS: 15 17:32:59 -152.892129 0.1887 BFGS: 16 17:32:59 -152.901452 0.1562 BFGS: 17 17:32:59 -152.909567 0.1113 BFGS: 18 17:32:59 -152.915309 0.0616 BFGS: 19 17:32:59 -152.917276 0.0423 BFGS: 20 17:32:59 -152.917707 0.0424 BFGS: 21 17:32:59 -152.918899 0.0422 BFGS: 22 17:32:59 -152.919981 0.0372 BFGS: 23 17:32:59 -152.921429 0.0359 BFGS: 24 17:32:59 -152.922123 0.0232 BFGS: 25 17:32:59 -152.922318 0.0162 BFGS: 26 17:32:59 -152.922388 0.0151 BFGS: 27 17:32:59 -152.922515 0.0151 BFGS: 28 17:32:59 -152.922744 0.0162 BFGS: 29 17:32:59 -152.923050 0.0149 BFGS: 30 17:32:59 -152.923251 0.0091 BFGS: 31 17:32:59 -152.923302 0.0083 BFGS: 32 17:32:59 -152.923310 0.0069 BFGS: 33 17:32:59 -152.923316 0.0055 BFGS: 34 17:32:59 -152.923326 0.0029 BFGS: 35 17:32:59 -152.923335 0.0020 BFGS: 36 17:32:59 -152.923339 0.0006 BFGS: 37 17:32:59 -152.923340 0.0002 BFGS: 38 17:32:59 -152.923340 0.0000 BFGS: 39 17:32:59 -152.923340 0.0000 BFGS: 40 17:32:59 -152.923340 0.0000 BFGS: 41 17:32:59 -152.923340 0.0000 Minimization converged after 41 steps. Maximum force component: 7.1035361011404865e-09 eV/Angstrom Maximum stress component: 1.0754931389224057e-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 0.00000000e+00] [3.96967479e-01 3.96967479e-01 4.11490565e-33] [8.96967479e-01 1.03032521e-01 5.00000000e-01] [1.03032521e-01 8.96967479e-01 5.00000000e-01] [9.30492347e-01 2.58591117e-01 2.84878083e-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 0.00000000e+00] [7.41408883e-01 6.95076526e-02 1.40460722e-33] [8.75521128e-01 5.35636575e-01 0.00000000e+00] [1.24478872e-01 4.64363425e-01 1.04455297e-32] [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 5.38103046e-33] [4.64363425e-01 1.24478872e-01 0.00000000e+00]] cellpar = Cell([[10.39588944183161, 4.235194609007529e-36, 6.183392996716199e-32], [-5.742886838462777e-38, 10.395889441831608, 1.1986604500250216e-17], [2.3823885339921742e-32, 5.1818722821420315e-18, 4.867589475249466]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.38495435e-10 -2.38495435e-10 -2.74988540e-28] [ 2.38495435e-10 2.38495435e-10 2.74988540e-28] [ 2.38495435e-10 -2.38495435e-10 -2.75018539e-28] [-2.38495435e-10 2.38495435e-10 2.75003539e-28] [-6.03043283e-11 2.57877149e-10 2.97335924e-28] [ 6.03043283e-11 -2.57877149e-10 -2.97365923e-28] [-2.57877149e-10 -6.03043283e-11 -6.95317257e-29] [ 2.57877149e-10 6.03043283e-11 6.94717280e-29] [ 6.03043283e-11 2.57877149e-10 2.97365923e-28] [-6.03043283e-11 -2.57877149e-10 -2.97335924e-28] [ 2.57877149e-10 -6.03043283e-11 -6.94717280e-29] [-2.57877149e-10 6.03043283e-11 6.95317257e-29] [ 7.10353610e-09 -1.74550383e-09 -2.01262008e-27] [-7.10353610e-09 1.74550383e-09 2.01259009e-27] [ 1.74550383e-09 7.10353610e-09 8.19053550e-27] [-1.74550383e-09 -7.10353610e-09 -8.19047550e-27] [-7.10353610e-09 -1.74550383e-09 -2.01259009e-27] [ 7.10353610e-09 1.74550383e-09 2.01262008e-27] [-1.74550383e-09 7.10353610e-09 8.19047550e-27] [ 1.74550383e-09 -7.10353610e-09 -8.19053550e-27]] stress = [-1.12161329e-11 -1.12161329e-11 -1.07549314e-10 -1.14988483e-26 -6.05052074e-44 -5.86355657e-60] 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