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 14:54:15 -45.959420 39.017127 BFGS: 1 14:54:15 -64.438144 17.708178 BFGS: 2 14:54:15 -68.569222 13.898481 BFGS: 3 14:54:16 -71.546638 13.299029 BFGS: 4 14:54:16 -74.425578 12.702982 BFGS: 5 14:54:16 -77.379403 12.078259 BFGS: 6 14:54:16 -80.377804 11.428865 BFGS: 7 14:54:16 -83.372349 10.762507 BFGS: 8 14:54:16 -86.302544 10.090456 BFGS: 9 14:54:16 -89.108179 9.425420 BFGS: 10 14:54:17 -91.740937 8.779023 BFGS: 11 14:54:17 -94.181148 8.157573 BFGS: 12 14:54:17 -96.728965 9.273772 BFGS: 13 14:54:17 -102.296492 11.464078 BFGS: 14 14:54:17 -105.639006 8.055449 BFGS: 15 14:54:18 -107.063377 6.895881 BFGS: 16 14:54:18 -108.324341 5.852646 BFGS: 17 14:54:18 -109.456425 4.952145 BFGS: 18 14:54:18 -110.463217 4.149594 BFGS: 19 14:54:18 -111.349895 3.418154 BFGS: 20 14:54:19 -112.123139 3.035285 BFGS: 21 14:54:19 -112.790442 2.746136 BFGS: 22 14:54:19 -113.359588 2.473630 BFGS: 23 14:54:19 -113.838327 2.216867 BFGS: 24 14:54:19 -114.234199 1.974913 BFGS: 25 14:54:19 -114.554453 1.746863 BFGS: 26 14:54:20 -114.806051 1.531887 BFGS: 27 14:54:20 -114.995738 1.329277 BFGS: 28 14:54:20 -115.130230 1.199907 BFGS: 29 14:54:20 -115.216660 1.535171 BFGS: 30 14:54:20 -115.263947 1.838301 BFGS: 31 14:54:21 -115.284823 2.020276 BFGS: 32 14:54:21 -115.311781 2.170230 BFGS: 33 14:54:21 -115.371477 2.361665 BFGS: 34 14:54:21 -115.451790 2.510995 BFGS: 35 14:54:21 -115.552608 2.622375 BFGS: 36 14:54:21 -115.671524 2.698767 BFGS: 37 14:54:22 -115.805638 2.741589 BFGS: 38 14:54:22 -115.951931 2.751075 BFGS: 39 14:54:22 -116.107206 2.726719 BFGS: 40 14:54:22 -116.267993 2.667657 BFGS: 41 14:54:22 -116.430539 2.572921 BFGS: 42 14:54:22 -116.590887 2.441548 BFGS: 43 14:54:22 -116.744999 2.272550 BFGS: 44 14:54:22 -116.888871 2.064756 BFGS: 45 14:54:23 -117.018612 1.816558 BFGS: 46 14:54:23 -117.130462 1.525521 BFGS: 47 14:54:23 -117.220654 1.185403 BFGS: 48 14:54:23 -117.264933 0.675647 BFGS: 49 14:54:23 -117.274107 0.585752 BFGS: 50 14:54:23 -117.287047 0.023724 BFGS: 51 14:54:23 -117.287088 0.006126 BFGS: 52 14:54:23 -117.287107 0.005461 BFGS: 53 14:54:23 -117.287115 0.003961 BFGS: 54 14:54:24 -117.287116 0.000925 BFGS: 55 14:54:24 -117.287116 0.000055 BFGS: 56 14:54:24 -117.287116 0.000002 BFGS: 57 14:54:24 -117.287116 0.000000 BFGS: 58 14:54:24 -117.287116 0.000000 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