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 16:38:05 -45.959420 39.017127 BFGS: 1 16:38:05 -64.438144 17.708178 BFGS: 2 16:38:06 -68.569222 13.898481 BFGS: 3 16:38:06 -71.546638 13.299029 BFGS: 4 16:38:06 -74.425578 12.702982 BFGS: 5 16:38:06 -77.379403 12.078259 BFGS: 6 16:38:06 -80.377804 11.428865 BFGS: 7 16:38:06 -83.372349 10.762507 BFGS: 8 16:38:06 -86.302544 10.090456 BFGS: 9 16:38:06 -89.108179 9.425420 BFGS: 10 16:38:06 -91.740937 8.779023 BFGS: 11 16:38:06 -94.181148 8.157573 BFGS: 12 16:38:06 -96.728965 9.273772 BFGS: 13 16:38:06 -102.296492 11.464078 BFGS: 14 16:38:06 -105.639006 8.055449 BFGS: 15 16:38:06 -107.063377 6.895881 BFGS: 16 16:38:06 -108.324341 5.852646 BFGS: 17 16:38:06 -109.456425 4.952145 BFGS: 18 16:38:06 -110.463217 4.149594 BFGS: 19 16:38:06 -111.349895 3.418154 BFGS: 20 16:38:06 -112.123139 3.035285 BFGS: 21 16:38:06 -112.790442 2.746136 BFGS: 22 16:38:06 -113.359588 2.473630 BFGS: 23 16:38:06 -113.838327 2.216867 BFGS: 24 16:38:06 -114.234199 1.974913 BFGS: 25 16:38:06 -114.554453 1.746863 BFGS: 26 16:38:06 -114.806051 1.531887 BFGS: 27 16:38:06 -114.995738 1.329277 BFGS: 28 16:38:06 -115.130230 1.199907 BFGS: 29 16:38:06 -115.216660 1.535171 BFGS: 30 16:38:06 -115.263947 1.838301 BFGS: 31 16:38:06 -115.284823 2.020276 BFGS: 32 16:38:06 -115.311781 2.170230 BFGS: 33 16:38:06 -115.371477 2.361665 BFGS: 34 16:38:06 -115.451790 2.510995 BFGS: 35 16:38:06 -115.552608 2.622375 BFGS: 36 16:38:06 -115.671524 2.698767 BFGS: 37 16:38:06 -115.805638 2.741589 BFGS: 38 16:38:06 -115.951931 2.751075 BFGS: 39 16:38:06 -116.107206 2.726719 BFGS: 40 16:38:06 -116.267993 2.667657 BFGS: 41 16:38:06 -116.430539 2.572921 BFGS: 42 16:38:06 -116.590887 2.441548 BFGS: 43 16:38:06 -116.744999 2.272550 BFGS: 44 16:38:06 -116.888871 2.064756 BFGS: 45 16:38:06 -117.018612 1.816558 BFGS: 46 16:38:06 -117.130462 1.525521 BFGS: 47 16:38:06 -117.220654 1.185403 BFGS: 48 16:38:06 -117.264933 0.675647 BFGS: 49 16:38:06 -117.274107 0.585752 BFGS: 50 16:38:06 -117.287047 0.023724 BFGS: 51 16:38:06 -117.287088 0.006126 BFGS: 52 16:38:06 -117.287107 0.005461 BFGS: 53 16:38:06 -117.287115 0.003961 BFGS: 54 16:38:06 -117.287116 0.000925 BFGS: 55 16:38:06 -117.287116 0.000055 BFGS: 56 16:38:06 -117.287116 0.000002 BFGS: 57 16:38:06 -117.287116 0.000000 BFGS: 58 16:38:06 -117.287116 0.000000 Minimization converged after 58 steps. Maximum force component: 5.255118230620047e-09 eV/Angstrom Maximum stress component: 2.0397337916402025e-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([[5.8188960403633105, 4.225225425887203e-32, 7.781929709433285e-33], [5.516199994289311e-32, 5.8188960403633105, 1.6395325889074216e-17], [-2.6119885859476657e-32, 1.6395325889074235e-17, 5.8188960403633105]]) forces = [[-1.39475035e-09 -1.39475035e-09 -1.39475035e-09] [ 1.39475035e-09 1.39475035e-09 -1.39475035e-09] [ 1.39475035e-09 -1.39475035e-09 1.39475035e-09] [-1.39475035e-09 1.39475035e-09 1.39475035e-09] [-1.39475035e-09 -1.39475035e-09 1.39475035e-09] [ 1.39475035e-09 1.39475035e-09 1.39475035e-09] [-1.39475035e-09 1.39475035e-09 -1.39475035e-09] [ 1.39475035e-09 -1.39475035e-09 -1.39475035e-09] [ 9.56312416e-32 -5.25511823e-09 -5.25511823e-09] [ 7.34066938e-41 5.25511823e-09 -5.25511823e-09] [ 1.91262483e-31 -5.25511823e-09 5.25511823e-09] [-9.56312416e-32 5.25511823e-09 5.25511823e-09] [-5.25511823e-09 -1.48066817e-26 -5.25511823e-09] [-5.25511823e-09 1.48068251e-26 5.25511823e-09] [ 5.25511823e-09 -1.48066338e-26 -5.25511823e-09] [ 5.25511823e-09 1.48066338e-26 5.25511823e-09] [-5.25511823e-09 -5.25511823e-09 -1.48066817e-26] [ 5.25511823e-09 -5.25511823e-09 -1.48069207e-26] [-5.25511823e-09 5.25511823e-09 1.48069207e-26] [ 5.25511823e-09 5.25511823e-09 1.48066817e-26]] stress = [-2.03973379e-11 -2.03973379e-11 -2.03973379e-11 1.02606389e-27 7.28063500e-34 -5.07993739e-50] 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