element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 14:30:22 -32.388824 0.087865 BFGS: 1 14:30:22 -32.389022 0.087844 BFGS: 2 14:30:22 -32.389970 0.087573 BFGS: 3 14:30:22 -32.390257 0.087404 BFGS: 4 14:30:22 -32.392943 0.185066 BFGS: 5 14:30:22 -32.395953 0.248591 BFGS: 6 14:30:22 -32.399013 0.308972 BFGS: 7 14:30:22 -32.402064 0.367792 BFGS: 8 14:30:22 -32.405037 0.426070 BFGS: 9 14:30:22 -32.407876 0.484367 BFGS: 10 14:30:22 -32.410564 0.542674 BFGS: 11 14:30:22 -32.413159 0.600009 BFGS: 12 14:30:22 -32.415750 0.654572 BFGS: 13 14:30:22 -32.418461 0.702531 BFGS: 14 14:30:22 -32.421448 0.738132 BFGS: 15 14:30:22 -32.424795 0.755035 BFGS: 16 14:30:22 -32.428450 0.747297 BFGS: 17 14:30:23 -32.432225 0.710750 BFGS: 18 14:30:23 -32.435981 0.642966 BFGS: 19 14:30:23 -32.440189 0.537983 BFGS: 20 14:30:23 -32.444795 0.398088 BFGS: 21 14:30:23 -32.448800 0.241200 BFGS: 22 14:30:23 -32.451769 0.074288 BFGS: 23 14:30:23 -32.452214 0.084149 BFGS: 24 14:30:23 -32.452474 0.015518 BFGS: 25 14:30:23 -32.452496 0.027890 BFGS: 26 14:30:23 -32.452504 0.031922 BFGS: 27 14:30:23 -32.452525 0.037032 BFGS: 28 14:30:23 -32.452563 0.038244 BFGS: 29 14:30:23 -32.452613 0.028619 BFGS: 30 14:30:23 -32.452659 0.008005 BFGS: 31 14:30:23 -32.452665 0.000047 BFGS: 32 14:30:23 -32.452665 0.000002 BFGS: 33 14:30:23 -32.452665 0.000000 Minimization converged after 33 steps. Maximum force component: 4.799567816476067e-31 eV/Angstrom Maximum stress component: 1.983995520130285e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[3.55782957e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 8.06713878e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4336700093567916, 1.1203969625194736e-18, 2.3048857602871577e-33], [-1.2168350046783958, 2.1076200525312925, 4.60847081918783e-33], [6.231304006611453e-33, 1.7991194995493187e-32, 6.2126681522617275]]) forces = [[ 3.99963985e-31 -1.38551589e-31 7.97677575e-34] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.79956782e-31 -2.77103177e-31 -3.02868032e-64] [-4.79956782e-31 2.77103177e-31 3.02868032e-64]] stress = [-1.98399552e-10 -1.98399552e-10 -1.63105296e-10 -8.78591013e-33 2.17394897e-33 1.29960227e-25] energy per atom = -6.819022419143471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0