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 23:27:37 -51.046248 4.902173 BFGS: 1 23:27:37 -51.432163 2.461879 BFGS: 2 23:27:37 -51.626896 1.759147 BFGS: 3 23:27:38 -51.697433 1.688951 BFGS: 4 23:27:38 -51.785605 1.593866 BFGS: 5 23:27:38 -51.867587 1.505302 BFGS: 6 23:27:38 -51.943194 1.425656 BFGS: 7 23:27:38 -52.012747 1.355981 BFGS: 8 23:27:38 -52.077043 1.294811 BFGS: 9 23:27:38 -52.137157 1.241380 BFGS: 10 23:27:38 -52.194078 1.194845 BFGS: 11 23:27:38 -52.248654 1.154258 BFGS: 12 23:27:38 -52.301575 1.118609 BFGS: 13 23:27:38 -52.353380 1.086860 BFGS: 14 23:27:38 -52.404469 1.057983 BFGS: 15 23:27:39 -52.455126 1.030987 BFGS: 16 23:27:39 -52.505537 1.076482 BFGS: 17 23:27:39 -52.555815 1.146775 BFGS: 18 23:27:39 -52.606007 1.211584 BFGS: 19 23:27:39 -52.656124 1.271074 BFGS: 20 23:27:39 -52.706152 1.325426 BFGS: 21 23:27:39 -52.756057 1.374683 BFGS: 22 23:27:39 -52.805788 1.418776 BFGS: 23 23:27:39 -52.855278 1.457541 BFGS: 24 23:27:39 -52.904444 1.490736 BFGS: 25 23:27:39 -52.953190 1.518058 BFGS: 26 23:27:39 -53.001403 1.539155 BFGS: 27 23:27:39 -53.048962 1.553639 BFGS: 28 23:27:40 -53.095730 1.561092 BFGS: 29 23:27:40 -53.141564 1.561076 BFGS: 30 23:27:40 -53.186309 1.553135 BFGS: 31 23:27:40 -53.229802 1.536787 BFGS: 32 23:27:40 -53.271873 1.511513 BFGS: 33 23:27:40 -53.312346 1.476746 BFGS: 34 23:27:40 -53.351035 1.431841 BFGS: 35 23:27:40 -53.387749 1.376014 BFGS: 36 23:27:40 -53.422287 1.308275 BFGS: 37 23:27:40 -53.454442 1.227301 BFGS: 38 23:27:40 -53.484007 1.131167 BFGS: 39 23:27:40 -53.510777 1.016791 BFGS: 40 23:27:41 -53.534592 0.878544 BFGS: 41 23:27:41 -53.555456 0.703812 BFGS: 42 23:27:41 -53.574135 0.448980 BFGS: 43 23:27:41 -53.587207 0.333518 BFGS: 44 23:27:41 -53.616009 0.287443 BFGS: 45 23:27:41 -53.631496 0.227629 BFGS: 46 23:27:41 -53.642114 0.160225 BFGS: 47 23:27:41 -53.648499 0.080396 BFGS: 48 23:27:41 -53.650343 0.016195 BFGS: 49 23:27:41 -53.650373 0.005091 BFGS: 50 23:27:41 -53.650376 0.000799 BFGS: 51 23:27:41 -53.650376 0.000748 BFGS: 52 23:27:42 -53.650376 0.000558 BFGS: 53 23:27:42 -53.650376 0.000414 BFGS: 54 23:27:42 -53.650376 0.000207 BFGS: 55 23:27:42 -53.650376 0.000048 BFGS: 56 23:27:42 -53.650376 0.000002 BFGS: 57 23:27:42 -53.650376 0.000000 BFGS: 58 23:27:42 -53.650376 0.000000 Minimization converged after 58 steps. Maximum force component: 6.095529112158972e-09 eV/Angstrom Maximum stress component: 2.929099625328768e-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 3.56481519e-35] [4.05486260e-01 0.00000000e+00 1.39544180e-36] [9.45137396e-02 5.00000000e-01 3.14355658e-35] [9.05486260e-01 5.00000000e-01 3.80567731e-37] [6.94462467e-01 3.04453001e-36 5.00000000e-01] [3.05537533e-01 3.60270656e-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, 2.438597724959048e-36, 0.0], [4.6598890647942525e-36, 3.306972446763233, 0.0], [0.0, 0.0, 2.4778064238964936]]) forces = [[-6.64880687e-10 8.15231649e-32 -6.10826443e-32] [ 6.64880687e-10 -1.63046330e-31 0.00000000e+00] [-6.64880687e-10 6.11423737e-32 0.00000000e+00] [ 6.64880687e-10 -1.83427121e-31 0.00000000e+00] [ 6.09552911e-09 8.15231649e-32 -1.22165289e-31] [-6.09552911e-09 -8.15231649e-32 0.00000000e+00] [ 6.09552911e-09 8.15231649e-32 -2.44330577e-31] [-6.09552911e-09 -2.44569495e-31 0.00000000e+00]] stress = [-1.41904152e-10 -1.73563630e-10 2.92909963e-10 0.00000000e+00 0.00000000e+00 9.85493860e-34] energy per atom = -6.706297040333469 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0