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_ChenFangLiu_2019_WTa__MO_645806019892_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 17:45:41 -151.761619 0.721058 BFGS: 1 17:45:41 -151.808194 0.666356 BFGS: 2 17:45:41 -151.900377 0.410780 BFGS: 3 17:45:41 -151.904373 0.377330 BFGS: 4 17:45:41 -151.918935 0.245558 BFGS: 5 17:45:41 -151.929314 0.198938 BFGS: 6 17:45:41 -151.942353 0.244653 BFGS: 7 17:45:41 -151.955768 0.246771 BFGS: 8 17:45:41 -151.968797 0.219501 BFGS: 9 17:45:41 -151.980550 0.203400 BFGS: 10 17:45:41 -151.990390 0.239637 BFGS: 11 17:45:41 -151.998307 0.274406 BFGS: 12 17:45:41 -152.004751 0.294303 BFGS: 13 17:45:41 -152.015683 0.303506 BFGS: 14 17:45:41 -152.030949 0.293635 BFGS: 15 17:45:41 -152.047584 0.277773 BFGS: 16 17:45:41 -152.065179 0.300889 BFGS: 17 17:45:41 -152.083073 0.304319 BFGS: 18 17:45:41 -152.100495 0.290288 BFGS: 19 17:45:41 -152.116617 0.260529 BFGS: 20 17:45:41 -152.130598 0.217966 BFGS: 21 17:45:41 -152.141798 0.168565 BFGS: 22 17:45:41 -152.149826 0.125705 BFGS: 23 17:45:41 -152.154939 0.125860 BFGS: 24 17:45:41 -152.158990 0.141622 BFGS: 25 17:45:41 -152.166997 0.195469 BFGS: 26 17:45:41 -152.176984 0.230371 BFGS: 27 17:45:41 -152.189754 0.218924 BFGS: 28 17:45:41 -152.199924 0.118553 BFGS: 29 17:45:41 -152.202034 0.053935 BFGS: 30 17:45:41 -152.202983 0.039665 BFGS: 31 17:45:41 -152.203499 0.037021 BFGS: 32 17:45:41 -152.204090 0.044752 BFGS: 33 17:45:41 -152.205130 0.051367 BFGS: 34 17:45:41 -152.206398 0.041330 BFGS: 35 17:45:41 -152.207235 0.016676 BFGS: 36 17:45:41 -152.207443 0.013333 BFGS: 37 17:45:41 -152.207470 0.010442 BFGS: 38 17:45:41 -152.207486 0.008165 BFGS: 39 17:45:41 -152.207511 0.005665 BFGS: 40 17:45:41 -152.207531 0.003391 BFGS: 41 17:45:41 -152.207538 0.000928 BFGS: 42 17:45:42 -152.207538 0.000176 BFGS: 43 17:45:42 -152.207538 0.000022 BFGS: 44 17:45:42 -152.207538 0.000006 BFGS: 45 17:45:42 -152.207538 0.000001 BFGS: 46 17:45:42 -152.207538 0.000000 BFGS: 47 17:45:42 -152.207538 0.000000 Minimization converged after 47 steps. Maximum force component: 8.693293208582343e-09 eV/Angstrom Maximum stress component: 3.0645889583425196e-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] [6.00129172e-01 6.00129172e-01 0.00000000e+00] [3.99870828e-01 3.99870828e-01 3.07321453e-34] [8.99870828e-01 1.00129172e-01 5.00000000e-01] [1.00129172e-01 8.99870828e-01 5.00000000e-01] [9.29244735e-01 2.63258836e-01 0.00000000e+00] [7.07552653e-02 7.36741164e-01 0.00000000e+00] [2.36741164e-01 4.29244735e-01 5.00000000e-01] [7.63258836e-01 5.70755265e-01 5.00000000e-01] [5.70755265e-01 7.63258836e-01 5.00000000e-01] [4.29244735e-01 2.36741164e-01 5.00000000e-01] [2.63258836e-01 9.29244735e-01 1.29075010e-32] [7.36741164e-01 7.07552653e-02 0.00000000e+00] [8.72129868e-01 5.38396455e-01 0.00000000e+00] [1.27870132e-01 4.61603545e-01 3.07321453e-34] [9.61603545e-01 3.72129868e-01 5.00000000e-01] [3.83964555e-02 6.27870132e-01 5.00000000e-01] [6.27870132e-01 3.83964555e-02 5.00000000e-01] [3.72129868e-01 9.61603545e-01 5.00000000e-01] [5.38396455e-01 8.72129868e-01 7.37571488e-33] [4.61603545e-01 1.27870132e-01 0.00000000e+00]] cellpar = Cell([[10.296541401112934, -8.295232835129722e-36, -3.375799836035132e-32], [-4.2838184662992224e-36, 10.296541401112925, 1.916351129596457e-17], [6.062212681807386e-32, 9.385520197221429e-18, 5.013460464612367]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.01990998e-09 -3.01990998e-09 -5.62053574e-27] [ 3.01990998e-09 3.01990998e-09 5.62055119e-27] [ 3.01990998e-09 -3.01990998e-09 -5.62055119e-27] [-3.01990998e-09 3.01990998e-09 5.62053574e-27] [ 5.43061311e-09 6.21471773e-10 1.15665842e-27] [-5.43061311e-09 -6.21471773e-10 -1.15659663e-27] [-6.21471773e-10 5.43061311e-09 1.01073018e-26] [ 6.21471773e-10 -5.43061311e-09 -1.01072401e-26] [-5.43061311e-09 6.21471773e-10 1.15659663e-27] [ 5.43061311e-09 -6.21471773e-10 -1.15665842e-27] [ 6.21471773e-10 5.43061311e-09 1.01072401e-26] [-6.21471773e-10 -5.43061311e-09 -1.01072709e-26] [-8.69329321e-09 4.28909844e-09 7.98263679e-27] [ 8.69329321e-09 -4.28909844e-09 -7.98282218e-27] [-4.28909844e-09 -8.69329321e-09 -1.61795480e-26] [ 4.28909844e-09 8.69329321e-09 1.61796098e-26] [ 8.69329321e-09 4.28909844e-09 7.98272948e-27] [-8.69329321e-09 -4.28909844e-09 -7.98263679e-27] [ 4.28909844e-09 -8.69329321e-09 -1.61796098e-26] [-4.28909844e-09 8.69329321e-09 1.61796098e-26]] stress = [9.65420519e-11 9.65420519e-11 3.06458896e-10 1.76054253e-27 1.19388226e-34 5.75967060e-51] energy per atom = -6.918524477212875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0