element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 09:53:35 -238.797870 0.839861 BFGS: 1 09:53:35 -238.837026 0.827312 BFGS: 2 09:53:35 -238.970523 0.769387 BFGS: 3 09:53:35 -239.069915 0.706831 BFGS: 4 09:53:35 -239.144570 0.639413 BFGS: 5 09:53:35 -239.201632 0.568713 BFGS: 6 09:53:35 -239.246641 0.494689 BFGS: 7 09:53:35 -239.283853 0.417595 BFGS: 8 09:53:36 -239.316512 0.338215 BFGS: 9 09:53:36 -239.346665 0.274959 BFGS: 10 09:53:36 -239.375329 0.253307 BFGS: 11 09:53:36 -239.401960 0.190695 BFGS: 12 09:53:36 -239.418861 0.186614 BFGS: 13 09:53:36 -239.424399 0.164369 BFGS: 14 09:53:36 -239.427297 0.129702 BFGS: 15 09:53:36 -239.428367 0.115718 BFGS: 16 09:53:36 -239.430255 0.101579 BFGS: 17 09:53:36 -239.432081 0.099148 BFGS: 18 09:53:37 -239.433537 0.105835 BFGS: 19 09:53:37 -239.434782 0.111855 BFGS: 20 09:53:37 -239.436286 0.112462 BFGS: 21 09:53:37 -239.438026 0.099244 BFGS: 22 09:53:37 -239.439905 0.069686 BFGS: 23 09:53:37 -239.441378 0.055906 BFGS: 24 09:53:37 -239.442515 0.043940 BFGS: 25 09:53:38 -239.443525 0.021707 BFGS: 26 09:53:38 -239.444041 0.014166 BFGS: 27 09:53:38 -239.444196 0.010822 BFGS: 28 09:53:38 -239.444227 0.008233 BFGS: 29 09:53:39 -239.444247 0.005538 BFGS: 30 09:53:39 -239.444263 0.002812 BFGS: 31 09:53:39 -239.444268 0.001595 BFGS: 32 09:53:39 -239.444270 0.001580 BFGS: 33 09:53:39 -239.444270 0.001394 BFGS: 34 09:53:39 -239.444271 0.001079 BFGS: 35 09:53:40 -239.444272 0.000899 BFGS: 36 09:53:40 -239.444273 0.001041 BFGS: 37 09:53:40 -239.444273 0.001022 BFGS: 38 09:53:40 -239.444273 0.000861 BFGS: 39 09:53:40 -239.444273 0.000543 BFGS: 40 09:53:40 -239.444274 0.000440 BFGS: 41 09:53:40 -239.444274 0.000249 BFGS: 42 09:53:41 -239.444274 0.000092 BFGS: 43 09:53:41 -239.444274 0.000017 BFGS: 44 09:53:41 -239.444274 0.000005 BFGS: 45 09:53:41 -239.444274 0.000001 BFGS: 46 09:53:41 -239.444274 0.000000 BFGS: 47 09:53:41 -239.444274 0.000000 Minimization converged after 47 steps. Maximum force component: 2.9957771293044284e-09 eV/Angstrom Maximum stress component: 1.5625441767030637e-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', '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] [6.01248618e-01 6.01248618e-01 0.00000000e+00] [3.98751382e-01 3.98751382e-01 0.00000000e+00] [8.98751382e-01 1.01248618e-01 5.00000000e-01] [1.01248618e-01 8.98751382e-01 5.00000000e-01] [6.56992686e-02 7.35592632e-01 9.20497583e-33] [9.34300731e-01 2.64407368e-01 1.15062198e-33] [7.64407368e-01 5.65699269e-01 5.00000000e-01] [2.35592632e-01 4.34300731e-01 5.00000000e-01] [4.34300731e-01 2.35592632e-01 5.00000000e-01] [5.65699269e-01 7.64407368e-01 5.00000000e-01] [7.35592632e-01 6.56992686e-02 2.01358846e-33] [2.64407368e-01 9.34300731e-01 0.00000000e+00] [8.68318737e-01 5.36398575e-01 0.00000000e+00] [1.31681263e-01 4.63601425e-01 0.00000000e+00] [9.63601425e-01 3.68318737e-01 5.00000000e-01] [3.63985749e-02 6.31681263e-01 5.00000000e-01] [6.31681263e-01 3.63985749e-02 5.00000000e-01] [3.68318737e-01 9.63601425e-01 5.00000000e-01] [5.36398575e-01 8.68318737e-01 0.00000000e+00] [4.63601425e-01 1.31681263e-01 0.00000000e+00] [8.16943298e-01 8.16943298e-01 2.50396396e-01] [1.83056702e-01 1.83056702e-01 2.50396396e-01] [6.83056702e-01 3.16943298e-01 7.50396396e-01] [3.16943298e-01 6.83056702e-01 7.50396396e-01] [6.83056702e-01 3.16943298e-01 2.49603604e-01] [3.16943298e-01 6.83056702e-01 2.49603604e-01] [8.16943298e-01 8.16943298e-01 7.49603604e-01] [1.83056702e-01 1.83056702e-01 7.49603604e-01]] cellpar = Cell([[10.147187282700283, 1.783928566784751e-36, -3.180179594641357e-31], [4.468622186498234e-36, 10.147187282700292, 6.259780859096564e-17], [-3.2158698415281165e-32, 3.2095486491520224e-17, 5.356212494318354]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.76276033e-10 6.76276033e-10 4.17193420e-27] [-6.76276033e-10 -6.76276033e-10 -4.17193420e-27] [-6.76276033e-10 6.76276033e-10 4.17200022e-27] [ 6.76276033e-10 -6.76276033e-10 -4.17200022e-27] [ 2.99577713e-09 5.71031225e-10 3.52268095e-27] [-2.99577713e-09 -5.71031225e-10 -3.52268095e-27] [-5.71031225e-10 2.99577713e-09 1.84808931e-26] [ 5.71031225e-10 -2.99577713e-09 -1.84808931e-26] [-2.99577713e-09 5.71031225e-10 3.52268095e-27] [ 2.99577713e-09 -5.71031225e-10 -3.52268095e-27] [ 5.71031225e-10 2.99577713e-09 1.84808931e-26] [-5.71031225e-10 -2.99577713e-09 -1.84808931e-26] [-2.12115066e-09 -1.39683037e-09 -8.61702045e-27] [ 2.12115066e-09 1.39683037e-09 8.61702045e-27] [ 1.39683037e-09 -2.12115066e-09 -1.30853388e-26] [-1.39683037e-09 2.12115066e-09 1.30853388e-26] [ 2.12115066e-09 -1.39683037e-09 -8.61702045e-27] [-2.12115066e-09 1.39683037e-09 8.61702045e-27] [-1.39683037e-09 -2.12115066e-09 -1.30853388e-26] [ 1.39683037e-09 2.12115066e-09 1.30853388e-26] [-1.74186106e-09 -1.74186106e-09 -6.79991794e-10] [ 1.74186106e-09 1.74186106e-09 -6.79991794e-10] [ 1.74186106e-09 -1.74186106e-09 -6.79991794e-10] [-1.74186106e-09 1.74186106e-09 -6.79991794e-10] [ 1.74186106e-09 -1.74186106e-09 6.79991794e-10] [-1.74186106e-09 1.74186106e-09 6.79991794e-10] [-1.74186106e-09 -1.74186106e-09 6.79991794e-10] [ 1.74186106e-09 1.74186106e-09 6.79991794e-10]] stress = [-1.56254418e-10 -1.56254418e-10 -1.44639616e-10 1.08065673e-26 -6.96186695e-43 1.26709688e-58] energy per atom = -7.981476503841099 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0