element(s): ['N'] AFLOW prototype label: A_cP8_205_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8863', '0.054565089'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.05456509 0.05456509 0.05456509]] spacegroup = 205 cell = [[5.8863, 0, 0], [0, 5.8863, 0], [0, 0, 5.8863]] ========================================= Step Time Energy fmax BFGS: 0 15:17:21 -35.684224 3.814460 BFGS: 1 15:17:21 -30.068817 39.223085 BFGS: 2 15:17:21 -35.841513 1.526495 BFGS: 3 15:17:21 -35.914289 1.044425 BFGS: 4 15:17:21 -36.083740 1.250030 BFGS: 5 15:17:21 -36.228793 1.803478 BFGS: 6 15:17:21 -36.364536 2.466693 BFGS: 7 15:17:21 -36.495556 2.906459 BFGS: 8 15:17:21 -36.623135 3.185081 BFGS: 9 15:17:21 -36.747397 3.343853 BFGS: 10 15:17:21 -36.868042 3.412583 BFGS: 11 15:17:21 -36.984646 3.414175 BFGS: 12 15:17:21 -37.096807 3.366757 BFGS: 13 15:17:21 -37.204213 3.284764 BFGS: 14 15:17:21 -37.306663 3.179568 BFGS: 15 15:17:21 -37.404072 3.059964 BFGS: 16 15:17:21 -37.496451 2.932612 BFGS: 17 15:17:21 -37.583891 2.802411 BFGS: 18 15:17:21 -37.666539 2.672851 BFGS: 19 15:17:21 -37.744581 2.546324 BFGS: 20 15:17:21 -37.818224 2.424386 BFGS: 21 15:17:21 -37.887688 2.307971 BFGS: 22 15:17:21 -37.953194 2.197564 BFGS: 23 15:17:21 -38.014960 2.093329 BFGS: 24 15:17:21 -38.073197 1.995216 BFGS: 25 15:17:21 -38.128110 1.903032 BFGS: 26 15:17:21 -38.179890 1.816497 BFGS: 27 15:17:21 -38.228719 1.735283 BFGS: 28 15:17:21 -38.274770 1.659042 BFGS: 29 15:17:21 -38.318203 1.587418 BFGS: 30 15:17:21 -38.359170 1.520075 BFGS: 31 15:17:21 -38.397815 1.456693 BFGS: 32 15:17:21 -38.434270 1.396971 BFGS: 33 15:17:21 -38.468661 1.340629 BFGS: 34 15:17:21 -38.501106 1.287410 BFGS: 35 15:17:21 -38.531717 1.237077 BFGS: 36 15:17:21 -38.560597 1.189416 BFGS: 37 15:17:21 -38.587846 1.144230 BFGS: 38 15:17:21 -38.613555 1.101340 BFGS: 39 15:17:21 -38.637811 1.060583 BFGS: 40 15:17:21 -38.660697 1.021810 BFGS: 41 15:17:21 -38.682290 0.984885 BFGS: 42 15:17:21 -38.702663 0.949685 BFGS: 43 15:17:22 -38.721884 0.916096 BFGS: 44 15:17:22 -38.740018 0.884014 BFGS: 45 15:17:22 -38.757127 0.853343 BFGS: 46 15:17:22 -38.773268 0.823996 BFGS: 47 15:17:22 -38.788495 0.795892 BFGS: 48 15:17:22 -38.804173 0.742190 BFGS: 49 15:17:22 -38.841236 0.460381 BFGS: 50 15:17:22 -38.939208 0.866286 BFGS: 51 15:17:22 -39.037529 0.781857 BFGS: 52 15:17:22 -39.039731 0.256777 BFGS: 53 15:17:22 -39.040000 0.002792 BFGS: 54 15:17:22 -39.040000 0.000010 BFGS: 55 15:17:22 -39.040000 0.000000 Minimization converged after 55 steps. Maximum force component: 1.7952187884399495e-10 eV/Angstrom Maximum stress component: 1.0074009498319497e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.04135548 0.04135548 0.04135548] [0.45864452 0.95864452 0.54135548] [0.95864452 0.54135548 0.45864452] [0.54135548 0.45864452 0.95864452] [0.95864452 0.95864452 0.95864452] [0.54135548 0.04135548 0.45864452] [0.04135548 0.45864452 0.54135548] [0.45864452 0.54135548 0.04135548]] cellpar = Cell([[7.678369788279039, -5.260544664485406e-36, 0.0], [1.070036533907046e-35, 7.678369788279039, 0.0], [0.0, 0.0, 7.678369788279039]]) forces = [[ 1.79521879e-10 1.79521879e-10 1.79521879e-10] [-1.79521879e-10 -1.79521879e-10 1.79521879e-10] [-1.79521879e-10 1.79521879e-10 -1.79521879e-10] [ 1.79521879e-10 -1.79521879e-10 -1.79521879e-10] [-1.79521879e-10 -1.79521879e-10 -1.79521879e-10] [ 1.79521879e-10 1.79521879e-10 -1.79521879e-10] [ 1.79521879e-10 -1.79521879e-10 1.79521879e-10] [-1.79521879e-10 1.79521879e-10 1.79521879e-10]] stress = [-1.00740095e-12 -1.00740095e-12 -1.00740095e-12 0.00000000e+00 0.00000000e+00 2.78754026e-34] energy per atom = -4.880000000000021 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0