element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:43:42 -57.360983 5.7190 BFGS: 1 16:43:42 -58.006256 2.1698 BFGS: 2 16:43:42 -58.196786 0.9216 BFGS: 3 16:43:42 -58.211856 0.8630 BFGS: 4 16:43:42 -58.255848 0.7180 BFGS: 5 16:43:42 -58.294187 0.5918 BFGS: 6 16:43:42 -58.327500 0.4775 BFGS: 7 16:43:42 -58.355268 0.4122 BFGS: 8 16:43:42 -58.376946 0.3346 BFGS: 9 16:43:42 -58.392276 0.2357 BFGS: 10 16:43:42 -58.401474 0.3009 BFGS: 11 16:43:42 -58.405547 0.3327 BFGS: 12 16:43:42 -58.408157 0.3208 BFGS: 13 16:43:42 -58.415646 0.2272 BFGS: 14 16:43:42 -58.421252 0.1680 BFGS: 15 16:43:42 -58.424792 0.2269 BFGS: 16 16:43:42 -58.426470 0.2352 BFGS: 17 16:43:42 -58.428301 0.2142 BFGS: 18 16:43:42 -58.430919 0.1524 BFGS: 19 16:43:42 -58.433363 0.1291 BFGS: 20 16:43:42 -58.434351 0.0543 BFGS: 21 16:43:42 -58.434491 0.0090 BFGS: 22 16:43:42 -58.434498 0.0007 BFGS: 23 16:43:42 -58.434498 0.0002 BFGS: 24 16:43:42 -58.434498 0.0001 BFGS: 25 16:43:42 -58.434498 0.0000 BFGS: 26 16:43:42 -58.434498 0.0000 BFGS: 27 16:43:42 -58.434498 0.0000 BFGS: 28 16:43:42 -58.434498 0.0000 Minimization converged after 28 steps. Maximum force component: 3.836715722904671e-09 eV/Angstrom Maximum stress component: 6.125700809722664e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.91360300e-01 0.00000000e+00 0.00000000e+00] [4.08639700e-01 0.00000000e+00 4.94662714e-36] [9.13602998e-02 5.00000000e-01 0.00000000e+00] [9.08639700e-01 5.00000000e-01 4.53740819e-36] [6.92594414e-01 0.00000000e+00 5.00000000e-01] [3.07405586e-01 2.49204658e-36 5.00000000e-01] [1.92594414e-01 5.00000000e-01 5.00000000e-01] [8.07405586e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.8968998005654845, -1.82379931633818e-35, 0.0], [1.2444195761399538e-35, 2.5105728172713, 0.0], [0.0, 0.0, 2.525280578874424]]) forces = [[-3.83671572e-09 7.73629979e-33 0.00000000e+00] [ 3.83671572e-09 -7.73629979e-33 0.00000000e+00] [-3.83671572e-09 -1.54725996e-32 0.00000000e+00] [ 3.83671572e-09 1.54725996e-32 0.00000000e+00] [-1.44161709e-09 3.32943349e-45 0.00000000e+00] [ 1.44161709e-09 -3.32943349e-45 0.00000000e+00] [-1.44161709e-09 3.32943349e-45 0.00000000e+00] [ 1.44161709e-09 -3.32943349e-45 0.00000000e+00]] stress = [ 6.12570081e-10 -1.79321944e-10 3.60996571e-12 0.00000000e+00 0.00000000e+00 4.97371615e-33] energy per atom = -7.304312214046043 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0