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: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== 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 16:42:08 -61.489940 2.2951 BFGS: 1 16:42:08 -61.660775 0.8537 BFGS: 2 16:42:08 -61.680212 0.8136 BFGS: 3 16:42:09 -61.731538 0.6462 BFGS: 4 16:42:09 -61.758476 0.4612 BFGS: 5 16:42:09 -61.768268 0.4108 BFGS: 6 16:42:09 -61.777271 0.4565 BFGS: 7 16:42:09 -61.795322 0.4719 BFGS: 8 16:42:09 -61.813894 0.4529 BFGS: 9 16:42:09 -61.832139 0.4115 BFGS: 10 16:42:10 -61.849041 0.3512 BFGS: 11 16:42:10 -61.863274 0.2755 BFGS: 12 16:42:10 -61.873442 0.1864 BFGS: 13 16:42:10 -61.878099 0.0820 BFGS: 14 16:42:10 -61.878368 0.0633 BFGS: 15 16:42:10 -61.878652 0.0754 BFGS: 16 16:42:10 -61.878993 0.0751 BFGS: 17 16:42:11 -61.879372 0.0654 BFGS: 18 16:42:11 -61.879663 0.0433 BFGS: 19 16:42:11 -61.879762 0.0127 BFGS: 20 16:42:11 -61.879775 0.0012 BFGS: 21 16:42:11 -61.879776 0.0005 BFGS: 22 16:42:11 -61.879776 0.0002 BFGS: 23 16:42:12 -61.879776 0.0001 BFGS: 24 16:42:12 -61.879776 0.0000 BFGS: 25 16:42:12 -61.879776 0.0000 BFGS: 26 16:42:12 -61.879776 0.0000 BFGS: 27 16:42:12 -61.879776 0.0000 BFGS: 28 16:42:12 -61.879776 0.0000 Minimization converged after 28 steps. Maximum force component: 2.2744445679601616e-09 eV/Angstrom Maximum stress component: 5.407470773080766e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.91986427e-01 6.34710815e-35 0.00000000e+00] [4.08013573e-01 1.67587957e-35 0.00000000e+00] [9.19864269e-02 5.00000000e-01 0.00000000e+00] [9.08013573e-01 5.00000000e-01 0.00000000e+00] [6.90379744e-01 0.00000000e+00 5.00000000e-01] [3.09620256e-01 0.00000000e+00 5.00000000e-01] [1.90379744e-01 5.00000000e-01 5.00000000e-01] [8.09620256e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.705357127671169, 1.5909178560582984e-36, 0.0], [1.453751826776739e-37, 2.8829205222057483, 0.0], [0.0, 0.0, 2.523755537406802]]) forces = [[ 2.27444457e-09 -1.77673695e-32 0.00000000e+00] [-2.27444457e-09 3.55347390e-32 0.00000000e+00] [ 2.27444457e-09 -1.77673695e-32 0.00000000e+00] [-2.27444457e-09 3.55347390e-32 0.00000000e+00] [ 8.90858775e-10 5.10811872e-32 0.00000000e+00] [-8.90858775e-10 7.10694779e-32 0.00000000e+00] [ 8.90858775e-10 4.44184237e-32 0.00000000e+00] [-8.90858775e-10 6.21857932e-32 0.00000000e+00]] stress = [-3.11257673e-10 -5.75070383e-11 5.40747077e-10 0.00000000e+00 0.00000000e+00 4.43899857e-33] energy per atom = -0.3406214340334941 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0