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_ChenFangLiu_2019_WTa__MO_645806019892_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 09:53:53 -239.133890 0.824383 BFGS: 1 09:53:53 -239.188470 0.830506 BFGS: 2 09:53:54 -239.337948 0.810615 BFGS: 3 09:53:54 -239.423197 0.764276 BFGS: 4 09:53:54 -239.476733 0.707561 BFGS: 5 09:53:54 -239.518791 0.644357 BFGS: 6 09:53:54 -239.559883 0.576181 BFGS: 7 09:53:54 -239.603424 0.504974 BFGS: 8 09:53:54 -239.649575 0.431573 BFGS: 9 09:53:54 -239.697087 0.383572 BFGS: 10 09:53:54 -239.743880 0.359753 BFGS: 11 09:53:54 -239.787145 0.309093 BFGS: 12 09:53:54 -239.823088 0.301677 BFGS: 13 09:53:54 -239.846846 0.311488 BFGS: 14 09:53:54 -239.855771 0.307776 BFGS: 15 09:53:54 -239.862995 0.291691 BFGS: 16 09:53:54 -239.869315 0.260894 BFGS: 17 09:53:54 -239.872971 0.232693 BFGS: 18 09:53:54 -239.877968 0.182822 BFGS: 19 09:53:54 -239.881940 0.132676 BFGS: 20 09:53:54 -239.884283 0.097800 BFGS: 21 09:53:54 -239.885737 0.077484 BFGS: 22 09:53:54 -239.887536 0.070031 BFGS: 23 09:53:54 -239.889016 0.051627 BFGS: 24 09:53:54 -239.889626 0.020082 BFGS: 25 09:53:54 -239.889734 0.010363 BFGS: 26 09:53:54 -239.889750 0.005437 BFGS: 27 09:53:54 -239.889762 0.004476 BFGS: 28 09:53:54 -239.889771 0.002475 BFGS: 29 09:53:54 -239.889773 0.001227 BFGS: 30 09:53:54 -239.889774 0.001191 BFGS: 31 09:53:54 -239.889774 0.001029 BFGS: 32 09:53:54 -239.889775 0.001011 BFGS: 33 09:53:54 -239.889776 0.001017 BFGS: 34 09:53:54 -239.889776 0.000486 BFGS: 35 09:53:54 -239.889776 0.000089 BFGS: 36 09:53:54 -239.889776 0.000013 BFGS: 37 09:53:54 -239.889776 0.000007 BFGS: 38 09:53:54 -239.889776 0.000006 BFGS: 39 09:53:54 -239.889776 0.000004 BFGS: 40 09:53:55 -239.889776 0.000003 BFGS: 41 09:53:55 -239.889776 0.000001 BFGS: 42 09:53:55 -239.889776 0.000000 BFGS: 43 09:53:55 -239.889776 0.000000 BFGS: 44 09:53:55 -239.889776 0.000000 Minimization converged after 44 steps. Maximum force component: 3.1881302631851654e-09 eV/Angstrom Maximum stress component: 8.300882517627451e-11 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] [6.01179452e-01 6.01179452e-01 8.68680991e-34] [3.98820548e-01 3.98820548e-01 0.00000000e+00] [8.98820548e-01 1.01179452e-01 5.00000000e-01] [1.01179452e-01 8.98820548e-01 5.00000000e-01] [6.69381358e-02 7.33679595e-01 0.00000000e+00] [9.33061864e-01 2.66320405e-01 5.60432200e-33] [7.66320405e-01 5.66938136e-01 5.00000000e-01] [2.33679595e-01 4.33061864e-01 5.00000000e-01] [4.33061864e-01 2.33679595e-01 5.00000000e-01] [5.66938136e-01 7.66320405e-01 5.00000000e-01] [7.33679595e-01 6.69381358e-02 0.00000000e+00] [2.66320405e-01 9.33061864e-01 3.13345643e-33] [8.68210217e-01 5.36987586e-01 6.09184705e-33] [1.31789783e-01 4.63012414e-01 0.00000000e+00] [9.63012414e-01 3.68210217e-01 5.00000000e-01] [3.69875856e-02 6.31789783e-01 5.00000000e-01] [6.31789783e-01 3.69875856e-02 5.00000000e-01] [3.68210217e-01 9.63012414e-01 5.00000000e-01] [5.36987586e-01 8.68210217e-01 1.28972535e-33] [4.63012414e-01 1.31789783e-01 0.00000000e+00] [8.17985814e-01 8.17985814e-01 2.50267837e-01] [1.82014186e-01 1.82014186e-01 2.50267837e-01] [6.82014186e-01 3.17985814e-01 7.50267837e-01] [3.17985814e-01 6.82014186e-01 7.50267837e-01] [6.82014186e-01 3.17985814e-01 2.49732163e-01] [3.17985814e-01 6.82014186e-01 2.49732163e-01] [8.17985814e-01 8.17985814e-01 7.49732163e-01] [1.82014186e-01 1.82014186e-01 7.49732163e-01]] cellpar = Cell([[10.12832984839524, 2.0035955355215886e-35, 5.45096400414485e-32], [-6.18594714019226e-36, 10.128329848395243, -1.69803981395724e-19], [5.71635709356288e-32, -1.3148515713784904e-19, 5.4318310334638165]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.29928142e-10 -5.29928142e-10 8.88437776e-30] [ 5.29928142e-10 5.29928142e-10 -8.88437776e-30] [ 5.29928142e-10 -5.29928142e-10 8.88437776e-30] [-5.29928142e-10 5.29928142e-10 -8.88437776e-30] [-2.41196253e-09 2.49301200e-10 -4.17959692e-30] [ 2.41196253e-09 -2.49301200e-10 4.17959692e-30] [-2.49301200e-10 -2.41196253e-09 4.04371547e-29] [ 2.49301200e-10 2.41196253e-09 -4.04371547e-29] [ 2.41196253e-09 2.49301200e-10 -4.17959692e-30] [-2.41196253e-09 -2.49301200e-10 4.17959692e-30] [ 2.49301200e-10 -2.41196253e-09 4.04371547e-29] [-2.49301200e-10 2.41196253e-09 -4.04371547e-29] [ 3.97553198e-10 3.18813026e-09 -5.35167532e-29] [-3.97553198e-10 -3.18813026e-09 5.34498007e-29] [-3.18813026e-09 3.97553198e-10 -6.59812624e-30] [ 3.18813026e-09 -3.97553198e-10 6.63160248e-30] [-3.97553198e-10 3.18813026e-09 -5.34498007e-29] [ 3.97553198e-10 -3.18813026e-09 5.35167532e-29] [ 3.18813026e-09 3.97553198e-10 -6.59812624e-30] [-3.18813026e-09 -3.97553198e-10 6.59812624e-30] [-1.24638037e-09 -1.24638037e-09 3.61173988e-10] [ 1.24638037e-09 1.24638037e-09 3.61173988e-10] [ 1.24638037e-09 -1.24638037e-09 3.61173988e-10] [-1.24638037e-09 1.24638037e-09 3.61173988e-10] [ 1.24638037e-09 -1.24638037e-09 -3.61173988e-10] [-1.24638037e-09 1.24638037e-09 -3.61173988e-10] [-1.24638037e-09 -1.24638037e-09 -3.61173988e-10] [ 1.24638037e-09 1.24638037e-09 -3.61173988e-10]] stress = [ 8.30088252e-11 8.30088252e-11 2.02508209e-11 -8.56581457e-27 2.24045574e-34 -5.33598999e-50] energy per atom = -7.9963258807753546 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0