element(s): ['C'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4773', '0.15607601'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.15607601 0.15607601 0.15607601]] spacegroup = 206 cell = [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]] ========================================= Step Time Energy fmax BFGS: 0 15:34:49 -119.619764 2.253492 BFGS: 1 15:34:49 -120.798268 2.362629 BFGS: 2 15:34:49 -121.797864 2.413852 BFGS: 3 15:34:49 -122.480646 2.405298 BFGS: 4 15:34:49 -123.025473 2.368013 BFGS: 5 15:34:49 -123.494245 2.313438 BFGS: 6 15:34:49 -123.913948 2.246877 BFGS: 7 15:34:49 -124.298032 2.171159 BFGS: 8 15:34:49 -124.653759 2.087934 BFGS: 9 15:34:49 -124.985189 1.998234 BFGS: 10 15:34:49 -125.294552 1.902728 BFGS: 11 15:34:49 -125.582935 1.801868 BFGS: 12 15:34:49 -125.850636 1.695963 BFGS: 13 15:34:49 -126.097385 1.585229 BFGS: 14 15:34:49 -126.322491 1.469821 BFGS: 15 15:34:49 -126.524995 1.349860 BFGS: 16 15:34:49 -126.703870 1.225460 BFGS: 17 15:34:49 -126.858306 1.096755 BFGS: 18 15:34:49 -126.988090 0.963934 BFGS: 19 15:34:49 -127.094082 0.827276 BFGS: 20 15:34:49 -127.178679 0.687175 BFGS: 21 15:34:49 -127.246098 0.544137 BFGS: 22 15:34:49 -127.302133 0.398718 BFGS: 23 15:34:49 -127.353040 0.337418 BFGS: 24 15:34:49 -127.404009 0.310866 BFGS: 25 15:34:49 -127.459022 0.245117 BFGS: 26 15:34:49 -127.513479 0.153547 BFGS: 27 15:34:49 -127.553497 0.134239 BFGS: 28 15:34:49 -127.574766 0.045040 BFGS: 29 15:34:49 -127.576420 0.006068 BFGS: 30 15:34:49 -127.576436 0.001105 BFGS: 31 15:34:49 -127.576437 0.000126 BFGS: 32 15:34:49 -127.576437 0.000015 BFGS: 33 15:34:49 -127.576437 0.000001 BFGS: 34 15:34:49 -127.576437 0.000000 BFGS: 35 15:34:49 -127.576437 0.000000 Minimization converged after 35 steps. Maximum force component: 8.847955877985368e-11 eV/Angstrom Maximum stress component: 2.47210095859335e-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'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.625 0.625 0.625] [0.875 0.375 0.125] [0.375 0.125 0.875] [0.125 0.875 0.375] [0.875 0.875 0.875] [0.625 0.125 0.375] [0.125 0.375 0.625] [0.375 0.625 0.125] [0.375 0.375 0.375] [0.125 0.625 0.875] [0.625 0.875 0.125] [0.875 0.125 0.625]] cellpar = Cell([[4.135845871338239, 3.6633946734062254e-37, 0.0], [-6.42498393833955e-37, 4.135845871338239, 0.0], [0.0, 0.0, 4.135845871338239]]) forces = [[ 8.84795588e-11 8.84795588e-11 8.84795588e-11] [-8.84795588e-11 -8.84795588e-11 8.84795588e-11] [-8.84795588e-11 8.84795588e-11 -8.84795588e-11] [ 8.84795588e-11 -8.84795588e-11 -8.84795588e-11] [ 8.84795588e-11 8.84795588e-11 8.84795588e-11] [-8.84795588e-11 -8.84795588e-11 8.84795588e-11] [-8.84795588e-11 8.84795588e-11 -8.84795588e-11] [ 8.84795588e-11 -8.84795588e-11 -8.84795588e-11] [-8.84795588e-11 -8.84795588e-11 -8.84795588e-11] [ 8.84795588e-11 8.84795588e-11 -8.84795588e-11] [ 8.84795588e-11 -8.84795588e-11 8.84795588e-11] [-8.84795588e-11 8.84795588e-11 8.84795588e-11] [-8.84795588e-11 -8.84795588e-11 -8.84795588e-11] [ 8.84795588e-11 8.84795588e-11 -8.84795588e-11] [ 8.84795588e-11 -8.84795588e-11 8.84795588e-11] [-8.84795588e-11 8.84795588e-11 8.84795588e-11]] stress = [2.47210096e-11 2.47210096e-11 2.47210096e-11 0.00000000e+00 0.00000000e+00 3.60297935e-34] energy per atom = -7.973527321707293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI16_206_c, while relaxed is A_cI16_230_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.