element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 15:51:42 -51.046248 4.902173 BFGS: 1 15:51:42 -51.432163 2.461879 BFGS: 2 15:51:42 -51.626896 1.759147 BFGS: 3 15:51:42 -51.697433 1.688951 BFGS: 4 15:51:42 -51.785605 1.593866 BFGS: 5 15:51:42 -51.867587 1.505302 BFGS: 6 15:51:42 -51.943194 1.425656 BFGS: 7 15:51:42 -52.012747 1.355981 BFGS: 8 15:51:42 -52.077043 1.294811 BFGS: 9 15:51:42 -52.137157 1.241380 BFGS: 10 15:51:42 -52.194078 1.194845 BFGS: 11 15:51:42 -52.248654 1.154258 BFGS: 12 15:51:42 -52.301575 1.118609 BFGS: 13 15:51:42 -52.353380 1.086860 BFGS: 14 15:51:42 -52.404469 1.057983 BFGS: 15 15:51:42 -52.455126 1.030987 BFGS: 16 15:51:42 -52.505537 1.076482 BFGS: 17 15:51:42 -52.555815 1.146775 BFGS: 18 15:51:42 -52.606007 1.211584 BFGS: 19 15:51:42 -52.656124 1.271074 BFGS: 20 15:51:42 -52.706152 1.325426 BFGS: 21 15:51:42 -52.756057 1.374683 BFGS: 22 15:51:42 -52.805788 1.418776 BFGS: 23 15:51:43 -52.855278 1.457541 BFGS: 24 15:51:43 -52.904444 1.490736 BFGS: 25 15:51:43 -52.953190 1.518058 BFGS: 26 15:51:43 -53.001403 1.539155 BFGS: 27 15:51:43 -53.048962 1.553639 BFGS: 28 15:51:43 -53.095730 1.561092 BFGS: 29 15:51:43 -53.141564 1.561076 BFGS: 30 15:51:43 -53.186309 1.553135 BFGS: 31 15:51:43 -53.229802 1.536787 BFGS: 32 15:51:43 -53.271873 1.511513 BFGS: 33 15:51:43 -53.312346 1.476746 BFGS: 34 15:51:43 -53.351035 1.431841 BFGS: 35 15:51:43 -53.387749 1.376014 BFGS: 36 15:51:43 -53.422287 1.308275 BFGS: 37 15:51:43 -53.454442 1.227301 BFGS: 38 15:51:43 -53.484007 1.131167 BFGS: 39 15:51:43 -53.510777 1.016791 BFGS: 40 15:51:43 -53.534592 0.878544 BFGS: 41 15:51:43 -53.555456 0.703812 BFGS: 42 15:51:43 -53.574135 0.448980 BFGS: 43 15:51:43 -53.587207 0.333518 BFGS: 44 15:51:43 -53.616009 0.287443 BFGS: 45 15:51:43 -53.631496 0.227629 BFGS: 46 15:51:43 -53.642114 0.160225 BFGS: 47 15:51:43 -53.648499 0.080396 BFGS: 48 15:51:43 -53.650343 0.016195 BFGS: 49 15:51:43 -53.650373 0.005091 BFGS: 50 15:51:43 -53.650376 0.000799 BFGS: 51 15:51:43 -53.650376 0.000748 BFGS: 52 15:51:43 -53.650376 0.000558 BFGS: 53 15:51:43 -53.650376 0.000414 BFGS: 54 15:51:43 -53.650376 0.000207 BFGS: 55 15:51:43 -53.650376 0.000048 BFGS: 56 15:51:43 -53.650376 0.000002 BFGS: 57 15:51:43 -53.650376 0.000000 BFGS: 58 15:51:43 -53.650376 0.000000 Minimization converged after 58 steps. Maximum force component: 6.095514047660112e-09 eV/Angstrom Maximum stress component: 2.9290897580048244e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.94513740e-01 0.00000000e+00 0.00000000e+00] [4.05486260e-01 0.00000000e+00 3.21076410e-36] [9.45137396e-02 5.00000000e-01 0.00000000e+00] [9.05486260e-01 5.00000000e-01 6.39763661e-36] [6.94462467e-01 7.31378968e-37 5.00000000e-01] [3.05537533e-01 4.93946471e-36 5.00000000e-01] [1.94462467e-01 5.00000000e-01 5.00000000e-01] [8.05537533e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.564251430212947, 5.729733893416618e-37, 0.0], [3.151358166923425e-36, 3.306972446763233, 0.0], [0.0, 0.0, 2.4778064238964936]]) forces = [[-6.64896936e-10 5.09519781e-32 0.00000000e+00] [ 6.64896936e-10 8.15231649e-32 0.00000000e+00] [-6.64896936e-10 4.07615825e-32 0.00000000e+00] [ 6.64896936e-10 8.15231649e-32 0.00000000e+00] [ 6.09551405e-09 4.61720155e-46 0.00000000e+00] [-6.09551405e-09 -5.09519781e-33 0.00000000e+00] [ 6.09551405e-09 4.61720155e-46 0.00000000e+00] [-6.09551405e-09 -4.61720155e-46 0.00000000e+00]] stress = [-1.41903102e-10 -1.73563691e-10 2.92908976e-10 0.00000000e+00 0.00000000e+00 -9.85493860e-34] energy per atom = -6.706297040333472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0