element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['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: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:00:00 -88.408926 4.1401 BFGS: 1 16:00:00 -89.895899 2.1488 BFGS: 2 16:00:00 -90.030117 1.3048 BFGS: 3 16:00:00 -90.145868 0.7683 BFGS: 4 16:00:00 -90.217843 0.7596 BFGS: 5 16:00:00 -90.291391 0.8499 BFGS: 6 16:00:00 -90.416555 0.9334 BFGS: 7 16:00:00 -90.537083 0.9120 BFGS: 8 16:00:00 -90.649610 0.8545 BFGS: 9 16:00:00 -90.752829 0.7858 BFGS: 10 16:00:00 -90.846627 0.7155 BFGS: 11 16:00:00 -90.931402 0.6476 BFGS: 12 16:00:00 -91.007753 0.5837 BFGS: 13 16:00:00 -91.076339 0.5244 BFGS: 14 16:00:00 -91.148578 0.7175 BFGS: 15 16:00:00 -91.297245 0.4054 BFGS: 16 16:00:00 -91.356178 0.4091 BFGS: 17 16:00:00 -91.402958 0.3371 BFGS: 18 16:00:01 -91.443034 0.3201 BFGS: 19 16:00:01 -91.613094 0.1236 BFGS: 20 16:00:01 -91.615026 0.1102 BFGS: 21 16:00:01 -91.622243 0.0282 BFGS: 22 16:00:01 -91.622809 0.0137 BFGS: 23 16:00:01 -91.622814 0.0130 BFGS: 24 16:00:01 -91.622863 0.0000 BFGS: 25 16:00:01 -91.622863 0.0000 BFGS: 26 16:00:01 -91.622863 0.0000 Minimization converged after 26 steps. Maximum force component: 4.332947132293816e-17 eV/Angstrom Maximum stress component: 5.837569249710191e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.47681202e-30 7.37299701e-31 4.34188624e-01] [0.00000000e+00 1.03900403e-16 5.65811376e-01] [6.66666667e-01 3.33333333e-01 7.67521957e-01] [6.66666667e-01 3.33333333e-01 8.99144710e-01] [3.33333333e-01 6.66666667e-01 1.00855290e-01] [3.33333333e-01 6.66666667e-01 2.32478043e-01] [1.14897458e-17 7.37299701e-31 2.32478043e-01] [1.00000000e+00 2.94919881e-30 7.67521957e-01] [6.66666667e-01 3.33333333e-01 5.65811376e-01] [6.66666667e-01 3.33333333e-01 1.00855290e-01] [3.33333333e-01 6.66666667e-01 8.99144710e-01] [3.33333333e-01 6.66666667e-01 4.34188624e-01]] cellpar = Cell([[2.470903243730939, 4.741439703887319e-18, 2.377273674116942e-15], [-1.2354516218654694, 2.139864979364366, -2.2851308455867117e-15], [3.60744765966031e-14, -1.9310950533209704e-14, 39.069538416603166]]) forces = [[-2.02441091e-31 -2.59926124e-31 -4.33294713e-17] [-3.39003067e-31 3.53707004e-31 4.33294713e-17] [-3.91946547e-31 -4.47487883e-31 -4.33294713e-17] [ 9.41522598e-32 6.35049641e-31 4.33294713e-17] [-3.64874339e-31 -1.66145245e-31 -4.33294713e-17] [ 2.56585507e-31 3.53707004e-31 4.33294713e-17] [ 1.04288047e-30 -3.53707004e-31 -4.33294713e-17] [-3.93147483e-31 2.59926124e-31 4.33294713e-17] [ 5.55580730e-31 -3.53707004e-31 -4.33294713e-17] [ 1.48296676e-31 -2.08978271e-31 4.33294713e-17] [ 9.34591641e-31 -1.66145245e-31 -4.33294713e-17] [-2.84858651e-31 1.66145245e-31 4.33294713e-17]] stress = [-5.83756925e-16 -5.83756925e-16 2.24819276e-29 -2.88534279e-31 5.39006254e-31 -2.20175588e-31] energy per atom = -7.63523861122568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0