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: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== 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 16:04:50 -38.656199 4.881820 BFGS: 1 16:04:50 -39.373245 4.679637 BFGS: 2 16:04:51 -40.060342 4.482493 BFGS: 3 16:04:51 -40.718239 4.290279 BFGS: 4 16:04:51 -41.347667 4.102891 BFGS: 5 16:04:52 -41.949342 3.920223 BFGS: 6 16:04:52 -42.523965 3.742174 BFGS: 7 16:04:52 -43.072220 3.568644 BFGS: 8 16:04:52 -43.594779 3.399535 BFGS: 9 16:04:52 -44.092297 3.234753 BFGS: 10 16:04:53 -44.565416 3.074202 BFGS: 11 16:04:53 -45.014765 2.917791 BFGS: 12 16:04:53 -45.440956 2.765430 BFGS: 13 16:04:53 -45.844592 2.617030 BFGS: 14 16:04:53 -46.226259 2.472505 BFGS: 15 16:04:54 -46.586533 2.331771 BFGS: 16 16:04:54 -46.925975 2.194743 BFGS: 17 16:04:54 -47.245137 2.061342 BFGS: 18 16:04:54 -47.544628 1.935630 BFGS: 19 16:04:54 -47.825933 1.811014 BFGS: 20 16:04:54 -48.086688 1.661529 BFGS: 21 16:04:55 -48.323118 1.486587 BFGS: 22 16:04:55 -48.531373 1.285824 BFGS: 23 16:04:55 -48.707567 1.059097 BFGS: 24 16:04:55 -48.847807 0.806479 BFGS: 25 16:04:55 -48.948229 0.528253 BFGS: 26 16:04:55 -49.005027 0.224911 BFGS: 27 16:04:56 -49.016777 0.015814 BFGS: 28 16:04:56 -49.016834 0.000406 BFGS: 29 16:04:57 -49.016834 0.000001 BFGS: 30 16:04:57 -49.016834 0.000000 Minimization converged after 30 steps. Maximum force component: 6.226281752296917e-31 eV/Angstrom Maximum stress component: 3.662271325922622e-12 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([[5.225544695496337, 5.963083811508883e-33, 1.457164235082466e-32], [2.5001443932048342e-33, 5.225544695496337, -1.1398684613163967e-17], [-1.4612071743065067e-32, -1.1398684613163955e-17, 5.225544695496337]]) forces = [[ 3.42067072e-64 1.50289560e-31 -9.66147168e-32] [-2.14699371e-31 2.36169308e-31 -5.15165330e-49] [ 3.00579119e-31 3.00579119e-31 1.28819622e-31] [-2.46904276e-31 -1.50289560e-31 -1.39554591e-31] [ 1.50289560e-31 -1.28819622e-31 4.07928804e-31] [-5.68953333e-31 2.14699371e-31 1.71759497e-31] [ 1.07349685e-31 -8.58797483e-32 -3.97193836e-31] [ 3.01776904e-64 1.28819622e-31 -8.58797483e-32] [ 1.71759497e-31 -1.71759497e-31 4.93808553e-31] [ 1.50289560e-31 -3.64988930e-31 2.03964402e-31] [-1.71759497e-31 6.44098112e-32 4.29398742e-32] [ 8.06147205e-64 5.36748427e-32 -2.79109182e-31] [ 2.47049040e-64 -4.83073584e-32 -9.66147168e-32] [ 2.57639245e-31 -5.15278490e-31 -3.64988930e-31] [ 2.68374213e-31 -2.57639245e-31 6.22628175e-31] [-1.07349685e-32 1.50289560e-31 -1.07349685e-31]] stress = [3.66227133e-12 3.66227133e-12 3.66227133e-12 4.77876513e-30 1.52172423e-60 2.85137925e-62] energy per atom = -3.063552104696834 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0