element(s): ['C'] AFLOW prototype label: A_cI16_206_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: ['4.4773', '0.15607601'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 19:11:59 -93.264470 2.419935 BFGS: 1 19:11:59 -93.674809 2.245410 BFGS: 2 19:11:59 -94.141133 2.011315 BFGS: 3 19:11:59 -94.487055 1.798874 BFGS: 4 19:11:59 -94.748226 1.607003 BFGS: 5 19:11:59 -94.958395 1.432050 BFGS: 6 19:11:59 -95.139931 1.269781 BFGS: 7 19:11:59 -95.303884 1.116806 BFGS: 8 19:11:59 -95.454229 0.970826 BFGS: 9 19:11:59 -95.591417 0.830362 BFGS: 10 19:11:59 -95.714403 0.694453 BFGS: 11 19:11:59 -95.821671 0.562447 BFGS: 12 19:11:59 -95.911692 0.433864 BFGS: 13 19:11:59 -95.983068 0.308318 BFGS: 14 19:11:59 -96.034501 0.218713 BFGS: 15 19:11:59 -96.064608 0.125592 BFGS: 16 19:11:59 -96.072097 0.044473 BFGS: 17 19:11:59 -96.072530 0.029856 BFGS: 18 19:11:59 -96.073061 0.003610 BFGS: 19 19:11:59 -96.073069 0.000495 BFGS: 20 19:11:59 -96.073069 0.000030 BFGS: 21 19:11:59 -96.073069 0.000001 BFGS: 22 19:11:59 -96.073069 0.000000 Minimization converged after 22 steps. Maximum force component: 5.769783506543836e-10 eV/Angstrom Maximum stress component: 1.34104045707193e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.16159886 0.16159886 0.16159886] [0.33840114 0.83840114 0.66159886] [0.83840114 0.66159886 0.33840114] [0.66159886 0.33840114 0.83840114] [0.66159886 0.66159886 0.66159886] [0.83840114 0.33840114 0.16159886] [0.33840114 0.16159886 0.83840114] [0.16159886 0.83840114 0.33840114] [0.83840114 0.83840114 0.83840114] [0.66159886 0.16159886 0.33840114] [0.16159886 0.33840114 0.66159886] [0.33840114 0.66159886 0.16159886] [0.33840114 0.33840114 0.33840114] [0.16159886 0.66159886 0.83840114] [0.66159886 0.83840114 0.16159886] [0.83840114 0.16159886 0.66159886]] cellpar = Cell([[4.6903546896055675, 9.119484779691455e-37, 0.0], [-2.410182450055626e-37, 4.6903546896055675, 0.0], [0.0, 0.0, 4.6903546896055675]]) forces = [[ 5.76978351e-10 5.76978351e-10 5.76978351e-10] [-5.76978351e-10 -5.76978351e-10 5.76978351e-10] [-5.76978351e-10 5.76978351e-10 -5.76978351e-10] [ 5.76978351e-10 -5.76978351e-10 -5.76978351e-10] [ 5.76978351e-10 5.76978351e-10 5.76978351e-10] [-5.76978351e-10 -5.76978351e-10 5.76978351e-10] [-5.76978351e-10 5.76978351e-10 -5.76978351e-10] [ 5.76978351e-10 -5.76978351e-10 -5.76978351e-10] [-5.76978351e-10 -5.76978351e-10 -5.76978351e-10] [ 5.76978351e-10 5.76978351e-10 -5.76978351e-10] [ 5.76978351e-10 -5.76978351e-10 5.76978351e-10] [-5.76978351e-10 5.76978351e-10 5.76978351e-10] [-5.76978351e-10 -5.76978351e-10 -5.76978351e-10] [ 5.76978351e-10 5.76978351e-10 -5.76978351e-10] [ 5.76978351e-10 -5.76978351e-10 5.76978351e-10] [-5.76978351e-10 5.76978351e-10 5.76978351e-10]] stress = [-1.34104046e-09 -1.34104046e-09 -1.34104046e-09 0.00000000e+00 0.00000000e+00 2.24114048e-33] energy per atom = -6.004566800681427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0