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 09:52:01 -152.653932 0.499700 BFGS: 1 09:52:01 -152.677949 0.477512 BFGS: 2 09:52:01 -152.761202 0.315844 BFGS: 3 09:52:01 -152.766923 0.288912 BFGS: 4 09:52:02 -152.785144 0.221012 BFGS: 5 09:52:02 -152.806746 0.232179 BFGS: 6 09:52:02 -152.827011 0.199713 BFGS: 7 09:52:02 -152.842162 0.238264 BFGS: 8 09:52:02 -152.847608 0.270176 BFGS: 9 09:52:02 -152.852153 0.273377 BFGS: 10 09:52:02 -152.856531 0.261964 BFGS: 11 09:52:02 -152.860445 0.245900 BFGS: 12 09:52:02 -152.865254 0.227572 BFGS: 13 09:52:02 -152.872788 0.203030 BFGS: 14 09:52:03 -152.882440 0.203033 BFGS: 15 09:52:03 -152.892129 0.188653 BFGS: 16 09:52:03 -152.901452 0.156195 BFGS: 17 09:52:03 -152.909567 0.111345 BFGS: 18 09:52:03 -152.915309 0.061635 BFGS: 19 09:52:04 -152.917276 0.042299 BFGS: 20 09:52:04 -152.917707 0.042361 BFGS: 21 09:52:04 -152.918899 0.042247 BFGS: 22 09:52:04 -152.919981 0.037227 BFGS: 23 09:52:04 -152.921429 0.035939 BFGS: 24 09:52:04 -152.922123 0.023230 BFGS: 25 09:52:04 -152.922318 0.016204 BFGS: 26 09:52:04 -152.922388 0.015061 BFGS: 27 09:52:04 -152.922515 0.015056 BFGS: 28 09:52:04 -152.922744 0.016215 BFGS: 29 09:52:04 -152.923050 0.014896 BFGS: 30 09:52:04 -152.923251 0.009139 BFGS: 31 09:52:04 -152.923302 0.008252 BFGS: 32 09:52:04 -152.923310 0.006903 BFGS: 33 09:52:04 -152.923316 0.005536 BFGS: 34 09:52:04 -152.923326 0.002850 BFGS: 35 09:52:05 -152.923335 0.001989 BFGS: 36 09:52:05 -152.923339 0.000642 BFGS: 37 09:52:05 -152.923340 0.000185 BFGS: 38 09:52:05 -152.923340 0.000018 BFGS: 39 09:52:05 -152.923340 0.000001 BFGS: 40 09:52:05 -152.923340 0.000000 BFGS: 41 09:52:05 -152.923340 0.000000 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