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 16:42:32 -51.046248 4.9022 BFGS: 1 16:42:32 -51.432163 2.4619 BFGS: 2 16:42:32 -51.626896 1.7591 BFGS: 3 16:42:32 -51.697433 1.6890 BFGS: 4 16:42:32 -51.785605 1.5939 BFGS: 5 16:42:32 -51.867587 1.5053 BFGS: 6 16:42:32 -51.943194 1.4257 BFGS: 7 16:42:32 -52.012747 1.3560 BFGS: 8 16:42:32 -52.077043 1.2948 BFGS: 9 16:42:32 -52.137157 1.2414 BFGS: 10 16:42:32 -52.194078 1.1948 BFGS: 11 16:42:32 -52.248654 1.1543 BFGS: 12 16:42:32 -52.301575 1.1186 BFGS: 13 16:42:32 -52.353380 1.0869 BFGS: 14 16:42:32 -52.404469 1.0580 BFGS: 15 16:42:32 -52.455126 1.0310 BFGS: 16 16:42:32 -52.505537 1.0765 BFGS: 17 16:42:32 -52.555815 1.1468 BFGS: 18 16:42:32 -52.606007 1.2116 BFGS: 19 16:42:32 -52.656124 1.2711 BFGS: 20 16:42:32 -52.706152 1.3254 BFGS: 21 16:42:32 -52.756057 1.3747 BFGS: 22 16:42:32 -52.805788 1.4188 BFGS: 23 16:42:32 -52.855278 1.4575 BFGS: 24 16:42:32 -52.904444 1.4907 BFGS: 25 16:42:32 -52.953190 1.5181 BFGS: 26 16:42:32 -53.001403 1.5392 BFGS: 27 16:42:32 -53.048962 1.5536 BFGS: 28 16:42:32 -53.095730 1.5611 BFGS: 29 16:42:32 -53.141564 1.5611 BFGS: 30 16:42:32 -53.186309 1.5531 BFGS: 31 16:42:32 -53.229802 1.5368 BFGS: 32 16:42:32 -53.271873 1.5115 BFGS: 33 16:42:32 -53.312346 1.4767 BFGS: 34 16:42:32 -53.351035 1.4318 BFGS: 35 16:42:32 -53.387749 1.3760 BFGS: 36 16:42:32 -53.422287 1.3083 BFGS: 37 16:42:32 -53.454442 1.2273 BFGS: 38 16:42:32 -53.484007 1.1312 BFGS: 39 16:42:32 -53.510777 1.0168 BFGS: 40 16:42:32 -53.534592 0.8785 BFGS: 41 16:42:32 -53.555456 0.7038 BFGS: 42 16:42:32 -53.574135 0.4490 BFGS: 43 16:42:32 -53.587207 0.3335 BFGS: 44 16:42:32 -53.616009 0.2874 BFGS: 45 16:42:32 -53.631496 0.2276 BFGS: 46 16:42:32 -53.642114 0.1602 BFGS: 47 16:42:32 -53.648499 0.0804 BFGS: 48 16:42:32 -53.650343 0.0162 BFGS: 49 16:42:32 -53.650373 0.0051 BFGS: 50 16:42:32 -53.650376 0.0008 BFGS: 51 16:42:32 -53.650376 0.0007 BFGS: 52 16:42:32 -53.650376 0.0006 BFGS: 53 16:42:32 -53.650376 0.0004 BFGS: 54 16:42:32 -53.650376 0.0002 BFGS: 55 16:42:32 -53.650376 0.0000 BFGS: 56 16:42:32 -53.650376 0.0000 BFGS: 57 16:42:32 -53.650376 0.0000 BFGS: 58 16:42:32 -53.650376 0.0000 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