element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 14:18:48 -45.959420 39.0171 BFGS: 1 14:18:48 -64.438144 17.7082 BFGS: 2 14:18:48 -68.569222 13.8985 BFGS: 3 14:18:48 -71.546638 13.2990 BFGS: 4 14:18:48 -74.425578 12.7030 BFGS: 5 14:18:48 -77.379403 12.0783 BFGS: 6 14:18:48 -80.377804 11.4289 BFGS: 7 14:18:48 -83.372349 10.7625 BFGS: 8 14:18:49 -86.302544 10.0905 BFGS: 9 14:18:49 -89.108179 9.4254 BFGS: 10 14:18:49 -91.740937 8.7790 BFGS: 11 14:18:49 -94.181148 8.1576 BFGS: 12 14:18:49 -96.728965 9.2738 BFGS: 13 14:18:49 -102.296492 11.4641 BFGS: 14 14:18:49 -105.639006 8.0554 BFGS: 15 14:18:49 -107.063377 6.8959 BFGS: 16 14:18:49 -108.324341 5.8526 BFGS: 17 14:18:49 -109.456425 4.9521 BFGS: 18 14:18:49 -110.463217 4.1496 BFGS: 19 14:18:49 -111.349895 3.4182 BFGS: 20 14:18:49 -112.123139 3.0353 BFGS: 21 14:18:49 -112.790442 2.7461 BFGS: 22 14:18:49 -113.359588 2.4736 BFGS: 23 14:18:49 -113.838327 2.2169 BFGS: 24 14:18:49 -114.234199 1.9749 BFGS: 25 14:18:49 -114.554453 1.7469 BFGS: 26 14:18:49 -114.806051 1.5319 BFGS: 27 14:18:49 -114.995738 1.3293 BFGS: 28 14:18:49 -115.130230 1.1999 BFGS: 29 14:18:49 -115.216660 1.5352 BFGS: 30 14:18:49 -115.263947 1.8383 BFGS: 31 14:18:49 -115.284823 2.0203 BFGS: 32 14:18:49 -115.311781 2.1702 BFGS: 33 14:18:49 -115.371477 2.3617 BFGS: 34 14:18:49 -115.451790 2.5110 BFGS: 35 14:18:49 -115.552608 2.6224 BFGS: 36 14:18:49 -115.671524 2.6988 BFGS: 37 14:18:49 -115.805638 2.7416 BFGS: 38 14:18:49 -115.951931 2.7511 BFGS: 39 14:18:49 -116.107206 2.7267 BFGS: 40 14:18:49 -116.267993 2.6677 BFGS: 41 14:18:49 -116.430539 2.5729 BFGS: 42 14:18:49 -116.590887 2.4415 BFGS: 43 14:18:49 -116.744999 2.2726 BFGS: 44 14:18:49 -116.888871 2.0648 BFGS: 45 14:18:49 -117.018612 1.8166 BFGS: 46 14:18:49 -117.130462 1.5255 BFGS: 47 14:18:49 -117.220654 1.1854 BFGS: 48 14:18:49 -117.264933 0.6756 BFGS: 49 14:18:49 -117.274107 0.5858 BFGS: 50 14:18:49 -117.287047 0.0237 BFGS: 51 14:18:49 -117.287088 0.0061 BFGS: 52 14:18:49 -117.287107 0.0055 BFGS: 53 14:18:49 -117.287115 0.0040 BFGS: 54 14:18:49 -117.287116 0.0009 BFGS: 55 14:18:49 -117.287116 0.0001 BFGS: 56 14:18:49 -117.287116 0.0000 BFGS: 57 14:18:49 -117.287116 0.0000 BFGS: 58 14:18:49 -117.287116 0.0000 Minimization converged after 58 steps. Maximum force component: 5.255134642260612e-09 eV/Angstrom Maximum stress component: 2.0398661749015022e-11 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', 'C', 'C', 'C', 'C'] basis = [[0.22582599 0.22582599 0.22582599] [0.77417401 0.77417401 0.22582599] [0.77417401 0.22582599 0.77417401] [0.22582599 0.77417401 0.77417401] [0.22582599 0.22582599 0.77417401] [0.77417401 0.77417401 0.77417401] [0.22582599 0.77417401 0.22582599] [0.77417401 0.22582599 0.22582599] [0.5 0.14227485 0.14227485] [0.5 0.85772515 0.14227485] [0.5 0.14227485 0.85772515] [0.5 0.85772515 0.85772515] [0.14227485 0.5 0.14227485] [0.14227485 0.5 0.85772515] [0.85772515 0.5 0.14227485] [0.85772515 0.5 0.85772515] [0.14227485 0.14227485 0.5 ] [0.85772515 0.14227485 0.5 ] [0.14227485 0.85772515 0.5 ] [0.85772515 0.85772515 0.5 ]] cellpar = Cell([[5.81889604036331, -4.41429319548483e-32, 1.7065205070556062e-32], [-3.539635021228736e-33, 5.81889604036331, -8.387394607026082e-18], [-1.6102806499797588e-32, -8.387394607026051e-18, 5.81889604036331]]) forces = [[-1.39478600e-09 -1.39478600e-09 -1.39478600e-09] [ 1.39478600e-09 1.39478600e-09 -1.39478600e-09] [ 1.39478600e-09 -1.39478600e-09 1.39478600e-09] [-1.39478600e-09 1.39478600e-09 1.39478600e-09] [-1.39478600e-09 -1.39478600e-09 1.39478600e-09] [ 1.39478600e-09 1.39478600e-09 1.39478600e-09] [-1.39478600e-09 1.39478600e-09 -1.39478600e-09] [ 1.39478600e-09 -1.39478600e-09 -1.39478600e-09] [ 1.77393915e-41 -5.25513464e-09 -5.25513464e-09] [ 1.53009987e-30 5.25513464e-09 -5.25513464e-09] [-1.13459937e-41 -5.25513464e-09 5.25513464e-09] [-7.65049933e-31 5.25513464e-09 5.25513464e-09] [-5.25513464e-09 7.57478526e-27 -5.25513464e-09] [-5.25513464e-09 -7.57402021e-27 5.25513464e-09] [ 5.25513464e-09 7.57555031e-27 -5.25513464e-09] [ 5.25513464e-09 -7.57402021e-27 5.25513464e-09] [-5.25513464e-09 -5.25513464e-09 7.57478526e-27] [ 5.25513464e-09 -5.25513464e-09 7.57631536e-27] [-5.25513464e-09 5.25513464e-09 -7.57402021e-27] [ 5.25513464e-09 5.25513464e-09 -7.57555031e-27]] stress = [-2.03986617e-11 -2.03986617e-11 -2.03986617e-11 -9.85970802e-30 -6.09509317e-59 -4.02205896e-60] energy per atom = -5.864355813486872 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0