element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:04:46 -67.797260 3.665421 BFGS: 1 16:04:46 -68.336483 3.524683 BFGS: 2 16:04:47 -68.854803 3.386706 BFGS: 3 16:04:47 -69.352630 3.251444 BFGS: 4 16:04:47 -69.830370 3.118854 BFGS: 5 16:04:47 -70.288418 2.988889 BFGS: 6 16:04:47 -70.727165 2.861506 BFGS: 7 16:04:48 -71.146997 2.736663 BFGS: 8 16:04:48 -71.548289 2.614316 BFGS: 9 16:04:48 -71.931414 2.494424 BFGS: 10 16:04:48 -72.296737 2.376947 BFGS: 11 16:04:48 -72.644617 2.261843 BFGS: 12 16:04:49 -72.975407 2.149073 BFGS: 13 16:04:49 -73.289454 2.038598 BFGS: 14 16:04:49 -73.587099 1.930379 BFGS: 15 16:04:49 -73.868678 1.824379 BFGS: 16 16:04:50 -74.134522 1.720559 BFGS: 17 16:04:50 -74.384953 1.618885 BFGS: 18 16:04:50 -74.620293 1.519319 BFGS: 19 16:04:50 -74.840853 1.421825 BFGS: 20 16:04:50 -75.046942 1.326370 BFGS: 21 16:04:50 -75.238864 1.232918 BFGS: 22 16:04:50 -75.416916 1.141436 BFGS: 23 16:04:50 -75.581392 1.051891 BFGS: 24 16:04:50 -75.732578 0.964248 BFGS: 25 16:04:50 -75.870760 0.878477 BFGS: 26 16:04:51 -75.996214 0.794546 BFGS: 27 16:04:51 -76.109214 0.712422 BFGS: 28 16:04:51 -76.210029 0.632076 BFGS: 29 16:04:51 -76.298924 0.553477 BFGS: 30 16:04:52 -76.376158 0.476594 BFGS: 31 16:04:52 -76.441987 0.401400 BFGS: 32 16:04:52 -76.496661 0.327865 BFGS: 33 16:04:52 -76.540428 0.255959 BFGS: 34 16:04:52 -76.573529 0.185656 BFGS: 35 16:04:53 -76.596203 0.116928 BFGS: 36 16:04:53 -76.608685 0.049748 BFGS: 37 16:04:53 -76.611495 0.000982 BFGS: 38 16:04:53 -76.611496 0.000008 BFGS: 39 16:04:54 -76.611496 0.000000 Minimization converged after 39 steps. Maximum force component: 2.5406981095173823e-31 eV/Angstrom Maximum stress component: 1.683086475606276e-10 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'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.37719788554313, -8.170249904236246e-33, -1.8083580199233233e-33], [1.0959100515545472e-32, 5.37719788554313, 1.398249020037435e-17], [-7.563992949745148e-33, 1.3982490200374364e-17, 5.37719788554313]]) forces = [[-6.62790811e-32 -3.45203547e-32 -6.62790811e-32] [-2.78021390e-64 -7.73255946e-32 8.56104798e-32] [ 8.83721082e-32 -4.41860541e-32 -4.41860541e-32] [ 2.09883757e-31 2.54069811e-31 -8.28488514e-33] [ 6.62790811e-32 1.54651189e-31 -2.20930270e-32] [-6.07558244e-32 -2.20930270e-32 -8.28488514e-32] [-2.73341869e-64 -8.83721082e-32 6.62790811e-32] [-1.98837243e-31 -4.41860541e-32 -1.14898332e-49] [ 6.07558244e-32 3.86627973e-32 -1.04941878e-31] [-1.65697703e-31 -3.31395406e-32 -1.10465135e-31] [-1.10465135e-31 -8.83721082e-32 8.83721082e-32] [ 1.98837243e-31 1.32558162e-31 3.31395406e-32] [-1.54651189e-31 -2.15407014e-31 1.10465135e-32] [ 6.62790811e-32 -8.83721082e-32 2.43023297e-31] [ 4.97093108e-32 -2.20930270e-32 1.32558162e-31] [-6.62790811e-32 -8.83721082e-32 -8.83721082e-32]] stress = [-1.68308648e-10 -1.68308648e-10 -1.68308648e-10 7.16082123e-26 2.13146608e-34 -3.98443600e-50] energy per atom = -4.788218476361431 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0