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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 16:37:42 -45.959420 39.017127 BFGS: 1 16:37:42 -64.438144 17.708178 BFGS: 2 16:37:42 -68.569222 13.898480 BFGS: 3 16:37:42 -71.546638 13.299028 BFGS: 4 16:37:42 -74.425578 12.702981 BFGS: 5 16:37:42 -77.379403 12.078258 BFGS: 6 16:37:42 -80.377805 11.428864 BFGS: 7 16:37:42 -83.372349 10.762506 BFGS: 8 16:37:42 -86.302544 10.090455 BFGS: 9 16:37:42 -89.108179 9.425419 BFGS: 10 16:37:42 -91.740937 8.779023 BFGS: 11 16:37:42 -94.181148 8.157573 BFGS: 12 16:37:42 -96.728965 9.273772 BFGS: 13 16:37:42 -102.296493 11.464076 BFGS: 14 16:37:43 -105.639006 8.055450 BFGS: 15 16:37:43 -107.063377 6.895883 BFGS: 16 16:37:43 -108.324341 5.852648 BFGS: 17 16:37:43 -109.456424 4.952146 BFGS: 18 16:37:43 -110.463217 4.149595 BFGS: 19 16:37:43 -111.349894 3.418155 BFGS: 20 16:37:43 -112.123139 3.035284 BFGS: 21 16:37:43 -112.790442 2.746136 BFGS: 22 16:37:43 -113.359588 2.473630 BFGS: 23 16:37:43 -113.838327 2.216867 BFGS: 24 16:37:43 -114.234199 1.974913 BFGS: 25 16:37:43 -114.554453 1.746863 BFGS: 26 16:37:43 -114.806051 1.531887 BFGS: 27 16:37:43 -114.995738 1.329277 BFGS: 28 16:37:43 -115.130230 1.199906 BFGS: 29 16:37:43 -115.216660 1.535170 BFGS: 30 16:37:43 -115.263947 1.838301 BFGS: 31 16:37:43 -115.284823 2.020276 BFGS: 32 16:37:43 -115.311782 2.170230 BFGS: 33 16:37:43 -115.371477 2.361665 BFGS: 34 16:37:43 -115.451790 2.510995 BFGS: 35 16:37:43 -115.552608 2.622375 BFGS: 36 16:37:43 -115.671524 2.698767 BFGS: 37 16:37:43 -115.805638 2.741589 BFGS: 38 16:37:43 -115.951931 2.751075 BFGS: 39 16:37:43 -116.107206 2.726719 BFGS: 40 16:37:43 -116.267993 2.667657 BFGS: 41 16:37:43 -116.430539 2.572921 BFGS: 42 16:37:43 -116.590887 2.441548 BFGS: 43 16:37:43 -116.744999 2.272550 BFGS: 44 16:37:43 -116.888871 2.064757 BFGS: 45 16:37:43 -117.018612 1.816558 BFGS: 46 16:37:43 -117.130462 1.525521 BFGS: 47 16:37:43 -117.220654 1.185404 BFGS: 48 16:37:43 -117.264933 0.675647 BFGS: 49 16:37:43 -117.274107 0.585752 BFGS: 50 16:37:43 -117.287047 0.023723 BFGS: 51 16:37:43 -117.287088 0.006126 BFGS: 52 16:37:43 -117.287107 0.005462 BFGS: 53 16:37:43 -117.287115 0.003961 BFGS: 54 16:37:43 -117.287116 0.000925 BFGS: 55 16:37:43 -117.287116 0.000055 BFGS: 56 16:37:43 -117.287116 0.000002 BFGS: 57 16:37:43 -117.287116 0.000000 BFGS: 58 16:37:43 -117.287116 0.000000 Minimization converged after 58 steps. Maximum force component: 5.2550028824954775e-09 eV/Angstrom Maximum stress component: 2.0395308941151394e-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([[5.818896040363318, -6.525056031918556e-33, 5.109294063181254e-35], [-1.720227885256736e-32, 5.818896040363318, -2.7523357505411353e-18], [-1.9751354687236705e-35, -2.75233575054114e-18, 5.818896040363318]]) forces = [[-1.39471502e-09 -1.39471502e-09 -1.39471502e-09] [ 1.39471502e-09 1.39471502e-09 -1.39471502e-09] [ 1.39471502e-09 -1.39471502e-09 1.39471502e-09] [-1.39471502e-09 1.39471502e-09 1.39471502e-09] [-1.39471502e-09 -1.39471502e-09 1.39471502e-09] [ 1.39471502e-09 1.39471502e-09 1.39471502e-09] [-1.39471502e-09 1.39471502e-09 -1.39471502e-09] [ 1.39471502e-09 -1.39471502e-09 -1.39471502e-09] [ 1.55530908e-41 -5.25500288e-09 -5.25500288e-09] [-1.55174162e-41 5.25500288e-09 -5.25500288e-09] [ 1.55174162e-41 -5.25500288e-09 5.25500288e-09] [-1.55530908e-41 5.25500288e-09 5.25500288e-09] [-5.25500288e-09 2.48561449e-27 -5.25500288e-09] [-5.25500288e-09 -2.48561449e-27 5.25500288e-09] [ 5.25500288e-09 2.48561449e-27 -5.25500288e-09] [ 5.25500288e-09 -2.48561449e-27 5.25500288e-09] [-5.25500288e-09 -5.25500288e-09 2.48561449e-27] [ 5.25500288e-09 -5.25500288e-09 2.48561449e-27] [-5.25500288e-09 5.25500288e-09 -2.48561449e-27] [ 5.25500288e-09 5.25500288e-09 -2.48561449e-27]] stress = [-2.03953089e-11 -2.03953089e-11 -2.03953089e-11 1.79554541e-30 -6.06719583e-34 3.08728855e-52] energy per atom = -5.864355813486877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0