element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 16:36:29 -5.461177 13.117778 BFGS: 1 16:36:29 -3.927755 13.043307 BFGS: 2 16:36:29 -4.900602 15.673121 BFGS: 3 16:36:29 -4.325361 17.396132 BFGS: 4 16:36:30 -5.515191 13.125710 BFGS: 5 16:36:30 -3.874802 12.654365 BFGS: 6 16:36:30 -4.818476 15.421282 BFGS: 7 16:36:30 -4.416424 17.102656 BFGS: 8 16:36:30 -5.584811 13.473929 BFGS: 9 16:36:30 -3.809689 12.156873 BFGS: 10 16:36:30 -4.702081 14.489719 BFGS: 11 16:36:30 -4.546940 16.658320 BFGS: 12 16:36:30 -5.706897 11.751648 BFGS: 13 16:36:30 -3.703247 11.302340 BFGS: 14 16:36:30 -4.612697 11.843874 BFGS: 15 16:36:30 -4.656957 16.262590 BFGS: 16 16:36:30 -5.634567 20.030787 BFGS: 17 16:36:30 -5.243175 13.887347 BFGS: 18 16:36:30 -5.505854 13.110390 BFGS: 19 16:36:31 -3.883833 12.721619 BFGS: 20 16:36:31 -4.833219 15.476858 BFGS: 21 16:36:31 -4.400078 17.156346 BFGS: 22 16:36:31 -5.571767 13.378728 BFGS: 23 16:36:31 -3.821546 12.249105 BFGS: 24 16:36:31 -4.724335 14.783967 BFGS: 25 16:36:31 -4.521558 16.746897 BFGS: 26 16:36:31 -5.680640 13.339668 BFGS: 27 16:36:31 -3.726870 11.496089 BFGS: 28 16:36:31 -4.589861 10.601040 BFGS: 29 16:36:31 -4.689900 16.140438 BFGS: 30 16:36:31 -5.520370 18.842859 BFGS: 31 16:36:31 -5.310722 13.604382 BFGS: 32 16:36:31 -5.581953 13.452248 BFGS: 33 16:36:32 -3.812272 12.177017 BFGS: 34 16:36:32 -4.706939 14.561754 BFGS: 35 16:36:32 -4.541366 16.677863 BFGS: 36 16:36:32 -5.701182 12.255156 BFGS: 37 16:36:32 -3.708635 11.346740 BFGS: 38 16:36:32 -4.601722 11.276956 BFGS: 39 16:36:32 -4.672367 16.205658 BFGS: 40 16:36:32 -5.582018 19.994535 BFGS: 41 16:36:32 -5.266087 13.790347 BFGS: 42 16:36:32 -5.531922 13.171068 BFGS: 43 16:36:32 -3.858774 12.534184 BFGS: 44 16:36:32 -4.791443 15.299249 BFGS: 45 16:36:32 -4.446431 17.002955 BFGS: 46 16:36:32 -5.609757 13.668896 BFGS: 47 16:36:32 -3.787504 11.982689 BFGS: 48 16:36:33 -4.660984 13.643009 BFGS: 49 16:36:33 -4.595239 16.486936 BFGS: 50 16:36:33 -5.740561 0.404058 BFGS: 51 16:36:33 -5.733714 7.077793 BFGS: 52 16:36:33 -5.740585 0.013117 BFGS: 53 16:36:33 -5.740585 0.000393 BFGS: 54 16:36:33 -5.740585 0.000000 BFGS: 55 16:36:33 -5.740585 0.000000 BFGS: 56 16:36:33 -5.740585 0.000000 Minimization converged after 56 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.591877032704998e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7877971003868924, -1.4451200466081136e-32, 3.189465653006714e-32], [-2.970932726069316e-32, 1.7877971003868929, -5.670898890486759e-17], [-3.008267434636206e-32, -5.670898890486752e-17, 1.7877971003868922]]) forces = [[0. 0. 0.]] stress = [ 9.59187703e-10 9.59187703e-10 9.59187703e-10 2.78101373e-26 -1.28547237e-33 1.11449796e-50] energy per atom = -5.63234859176265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0