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: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 ==== 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 17:43:20 -241.109027 1.0659 BFGS: 1 17:43:20 -241.156689 1.0385 BFGS: 2 17:43:20 -241.302123 0.9472 BFGS: 3 17:43:20 -241.431734 0.8543 BFGS: 4 17:43:20 -241.546143 0.7595 BFGS: 5 17:43:20 -241.645645 0.6631 BFGS: 6 17:43:20 -241.730455 0.5650 BFGS: 7 17:43:20 -241.800664 0.4653 BFGS: 8 17:43:20 -241.856337 0.3643 BFGS: 9 17:43:20 -241.897455 0.2615 BFGS: 10 17:43:20 -241.924020 0.1574 BFGS: 11 17:43:20 -241.936182 0.0651 BFGS: 12 17:43:20 -241.937736 0.0627 BFGS: 13 17:43:20 -241.938991 0.0729 BFGS: 14 17:43:20 -241.940312 0.0692 BFGS: 15 17:43:20 -241.940821 0.0570 BFGS: 16 17:43:20 -241.941117 0.0467 BFGS: 17 17:43:20 -241.941408 0.0400 BFGS: 18 17:43:20 -241.941723 0.0382 BFGS: 19 17:43:20 -241.941971 0.0416 BFGS: 20 17:43:20 -241.942199 0.0463 BFGS: 21 17:43:20 -241.942501 0.0493 BFGS: 22 17:43:20 -241.942937 0.0467 BFGS: 23 17:43:20 -241.943419 0.0351 BFGS: 24 17:43:20 -241.943817 0.0261 BFGS: 25 17:43:20 -241.944115 0.0234 BFGS: 26 17:43:20 -241.944342 0.0150 BFGS: 27 17:43:20 -241.944490 0.0083 BFGS: 28 17:43:20 -241.944547 0.0052 BFGS: 29 17:43:20 -241.944562 0.0046 BFGS: 30 17:43:20 -241.944569 0.0029 BFGS: 31 17:43:20 -241.944575 0.0014 BFGS: 32 17:43:20 -241.944577 0.0016 BFGS: 33 17:43:20 -241.944578 0.0018 BFGS: 34 17:43:20 -241.944579 0.0017 BFGS: 35 17:43:20 -241.944581 0.0014 BFGS: 36 17:43:20 -241.944583 0.0011 BFGS: 37 17:43:20 -241.944584 0.0005 BFGS: 38 17:43:20 -241.944584 0.0001 BFGS: 39 17:43:20 -241.944584 0.0001 BFGS: 40 17:43:20 -241.944584 0.0001 BFGS: 41 17:43:20 -241.944584 0.0000 BFGS: 42 17:43:20 -241.944584 0.0000 BFGS: 43 17:43:20 -241.944584 0.0000 BFGS: 44 17:43:20 -241.944584 0.0000 BFGS: 45 17:43:20 -241.944584 0.0000 BFGS: 46 17:43:20 -241.944584 0.0000 BFGS: 47 17:43:20 -241.944584 0.0000 BFGS: 48 17:43:20 -241.944584 0.0000 BFGS: 49 17:43:20 -241.944584 0.0000 BFGS: 50 17:43:20 -241.944584 0.0000 Minimization converged after 50 steps. Maximum force component: 2.458959337298914e-09 eV/Angstrom Maximum stress component: 2.1698251540595044e-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] [6.02292719e-01 6.02292719e-01 0.00000000e+00] [3.97707281e-01 3.97707281e-01 0.00000000e+00] [8.97707281e-01 1.02292719e-01 5.00000000e-01] [1.02292719e-01 8.97707281e-01 5.00000000e-01] [6.55820227e-02 7.38661450e-01 3.76968206e-33] [9.34417977e-01 2.61338550e-01 0.00000000e+00] [7.61338550e-01 5.65582023e-01 5.00000000e-01] [2.38661450e-01 4.34417977e-01 5.00000000e-01] [4.34417977e-01 2.38661450e-01 5.00000000e-01] [5.65582023e-01 7.61338550e-01 5.00000000e-01] [7.38661450e-01 6.55820227e-02 0.00000000e+00] [2.61338550e-01 9.34417977e-01 9.27921739e-33] [8.69974817e-01 5.35206803e-01 0.00000000e+00] [1.30025183e-01 4.64793197e-01 4.20464538e-33] [9.64793197e-01 3.69974817e-01 5.00000000e-01] [3.52068030e-02 6.30025183e-01 5.00000000e-01] [6.30025183e-01 3.52068030e-02 5.00000000e-01] [3.69974817e-01 9.64793197e-01 5.00000000e-01] [5.35206803e-01 8.69974817e-01 9.85916847e-33] [4.64793197e-01 1.30025183e-01 0.00000000e+00] [8.17058448e-01 8.17058448e-01 2.51600912e-01] [1.82941552e-01 1.82941552e-01 2.51600912e-01] [6.82941552e-01 3.17058448e-01 7.51600912e-01] [3.17058448e-01 6.82941552e-01 7.51600912e-01] [6.82941552e-01 3.17058448e-01 2.48399088e-01] [3.17058448e-01 6.82941552e-01 2.48399088e-01] [8.17058448e-01 8.17058448e-01 7.48399088e-01] [1.82941552e-01 1.82941552e-01 7.48399088e-01]] cellpar = Cell([[10.15601262957915, 1.0838711201559909e-35, -5.388878106663277e-34], [5.7449394498227266e-36, 10.156012629579145, -1.1137720250341794e-17], [-6.70273079334989e-32, -5.7464033218204245e-18, 5.31335828518198]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.45895934e-09 -2.45895934e-09 2.69664899e-27] [ 2.45895934e-09 2.45895934e-09 -2.69664899e-27] [ 2.45895934e-09 -2.45895934e-09 2.69664899e-27] [-2.45895934e-09 2.45895934e-09 -2.69664899e-27] [ 8.63864273e-11 -1.68323000e-09 1.84600106e-27] [-8.63864273e-11 1.68323000e-09 -1.84593556e-27] [ 1.68323000e-09 8.63864273e-11 -9.46712806e-29] [-1.68323000e-09 -8.63864273e-11 9.47367728e-29] [-8.63864273e-11 -1.68323000e-09 1.84593556e-27] [ 8.63864273e-11 1.68323000e-09 -1.84600106e-27] [-1.68323000e-09 8.63864273e-11 -9.47367728e-29] [ 1.68323000e-09 -8.63864273e-11 9.46712806e-29] [-1.70583464e-09 6.51481212e-11 -7.14455146e-29] [ 1.70583464e-09 -6.51481212e-11 7.14455146e-29] [-6.51481212e-11 -1.70583464e-09 1.87072522e-27] [ 6.51481212e-11 1.70583464e-09 -1.87072522e-27] [ 1.70583464e-09 6.51481212e-11 -7.14455146e-29] [-1.70583464e-09 -6.51481212e-11 7.14455146e-29] [ 6.51481212e-11 -1.70583464e-09 1.87072522e-27] [-6.51481212e-11 1.70583464e-09 -1.87072522e-27] [ 2.30907855e-10 2.30907855e-10 -5.95114094e-10] [-2.30907855e-10 -2.30907855e-10 -5.95114094e-10] [-2.30907855e-10 2.30907855e-10 -5.95114094e-10] [ 2.30907855e-10 -2.30907855e-10 -5.95114094e-10] [-2.30907855e-10 2.30907855e-10 5.95114094e-10] [ 2.30907855e-10 -2.30907855e-10 5.95114094e-10] [ 2.30907855e-10 2.30907855e-10 5.95114094e-10] [-2.30907855e-10 -2.30907855e-10 5.95114094e-10]] stress = [-2.16982515e-11 -2.16982515e-11 3.23583308e-12 -9.61049940e-27 -4.56833687e-34 2.65347024e-50] energy per atom = -8.064819473442034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0