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 15:10:52 -45.959420 39.017127 BFGS: 1 15:10:52 -64.438144 17.708178 BFGS: 2 15:10:52 -68.569222 13.898480 BFGS: 3 15:10:52 -71.546638 13.299028 BFGS: 4 15:10:52 -74.425578 12.702981 BFGS: 5 15:10:52 -77.379403 12.078258 BFGS: 6 15:10:52 -80.377805 11.428864 BFGS: 7 15:10:52 -83.372349 10.762506 BFGS: 8 15:10:52 -86.302544 10.090455 BFGS: 9 15:10:52 -89.108179 9.425419 BFGS: 10 15:10:52 -91.740937 8.779023 BFGS: 11 15:10:52 -94.181148 8.157573 BFGS: 12 15:10:52 -96.728965 9.273772 BFGS: 13 15:10:52 -102.296493 11.464076 BFGS: 14 15:10:52 -105.639006 8.055450 BFGS: 15 15:10:52 -107.063377 6.895883 BFGS: 16 15:10:52 -108.324341 5.852648 BFGS: 17 15:10:52 -109.456424 4.952146 BFGS: 18 15:10:52 -110.463217 4.149595 BFGS: 19 15:10:52 -111.349894 3.418155 BFGS: 20 15:10:52 -112.123139 3.035284 BFGS: 21 15:10:52 -112.790442 2.746136 BFGS: 22 15:10:52 -113.359588 2.473630 BFGS: 23 15:10:52 -113.838327 2.216867 BFGS: 24 15:10:52 -114.234199 1.974913 BFGS: 25 15:10:52 -114.554453 1.746863 BFGS: 26 15:10:52 -114.806051 1.531887 BFGS: 27 15:10:52 -114.995738 1.329277 BFGS: 28 15:10:52 -115.130230 1.199906 BFGS: 29 15:10:52 -115.216660 1.535170 BFGS: 30 15:10:52 -115.263947 1.838301 BFGS: 31 15:10:52 -115.284823 2.020276 BFGS: 32 15:10:52 -115.311782 2.170230 BFGS: 33 15:10:52 -115.371477 2.361665 BFGS: 34 15:10:52 -115.451790 2.510995 BFGS: 35 15:10:52 -115.552608 2.622375 BFGS: 36 15:10:52 -115.671524 2.698767 BFGS: 37 15:10:53 -115.805638 2.741589 BFGS: 38 15:10:53 -115.951931 2.751075 BFGS: 39 15:10:53 -116.107206 2.726719 BFGS: 40 15:10:53 -116.267993 2.667657 BFGS: 41 15:10:53 -116.430539 2.572921 BFGS: 42 15:10:53 -116.590887 2.441548 BFGS: 43 15:10:53 -116.744999 2.272550 BFGS: 44 15:10:53 -116.888871 2.064757 BFGS: 45 15:10:53 -117.018612 1.816558 BFGS: 46 15:10:53 -117.130462 1.525521 BFGS: 47 15:10:53 -117.220654 1.185404 BFGS: 48 15:10:53 -117.264933 0.675647 BFGS: 49 15:10:53 -117.274107 0.585752 BFGS: 50 15:10:53 -117.287047 0.023723 BFGS: 51 15:10:53 -117.287088 0.006126 BFGS: 52 15:10:53 -117.287107 0.005462 BFGS: 53 15:10:53 -117.287115 0.003961 BFGS: 54 15:10:53 -117.287116 0.000925 BFGS: 55 15:10:53 -117.287116 0.000055 BFGS: 56 15:10:53 -117.287116 0.000002 BFGS: 57 15:10:53 -117.287116 0.000000 BFGS: 58 15:10:53 -117.287116 0.000000 Minimization converged after 58 steps. Maximum force component: 5.2549446431301785e-09 eV/Angstrom Maximum stress component: 2.039551185493638e-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([[5.8188960403633185, -1.548105883589557e-32, 2.759625098548577e-35], [-2.0500507854257478e-32, 5.8188960403633185, -1.7778164438716864e-18], [5.146275161008438e-34, -1.777816443871683e-18, 5.8188960403633185]]) forces = [[-1.39475275e-09 -1.39475275e-09 -1.39475275e-09] [ 1.39475275e-09 1.39475275e-09 -1.39475275e-09] [ 1.39475275e-09 -1.39475275e-09 1.39475275e-09] [-1.39475275e-09 1.39475275e-09 1.39475275e-09] [-1.39475275e-09 -1.39475275e-09 1.39475275e-09] [ 1.39475275e-09 1.39475275e-09 1.39475275e-09] [-1.39475275e-09 1.39475275e-09 -1.39475275e-09] [ 1.39475275e-09 -1.39475275e-09 -1.39475275e-09] [ 9.56312416e-32 -5.25494464e-09 -5.25494464e-09] [ 2.86893725e-31 5.25494464e-09 -5.25494464e-09] [ 2.86893725e-31 -5.25494464e-09 5.25494464e-09] [ 6.69418691e-31 5.25494464e-09 5.25494464e-09] [-5.25494464e-09 1.60570663e-27 -5.25494464e-09] [-5.25494464e-09 -1.60570663e-27 5.25494464e-09] [ 5.25494464e-09 1.60570663e-27 -5.25494464e-09] [ 5.25494464e-09 -1.60513284e-27 5.25494464e-09] [-5.25494464e-09 -5.25494464e-09 1.60570663e-27] [ 5.25494464e-09 -5.25494464e-09 1.60532410e-27] [-5.25494464e-09 5.25494464e-09 -1.60532410e-27] [ 5.25494464e-09 5.25494464e-09 -1.60513284e-27]] stress = [-2.03955119e-11 -2.03955119e-11 -2.03955119e-11 4.69842915e-29 -6.06719583e-34 8.80569303e-52] energy per atom = -5.864355813486874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0