element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:48:37 -341.334666 14.1702 BFGS: 1 15:48:38 -343.528381 14.1152 BFGS: 2 15:48:39 -345.692364 14.1002 BFGS: 3 15:48:40 -347.880222 14.4579 BFGS: 4 15:48:41 -350.392177 15.7221 BFGS: 5 15:48:42 -352.354469 15.1413 BFGS: 6 15:48:42 -354.280738 13.6094 BFGS: 7 15:48:43 -356.010880 13.3188 BFGS: 8 15:48:44 -357.893603 12.9146 BFGS: 9 15:48:44 -359.503891 10.0646 BFGS: 10 15:48:45 -361.187956 5.1296 BFGS: 11 15:48:46 -361.168675 4.9144 BFGS: 12 15:48:46 -361.299489 4.1849 BFGS: 13 15:48:47 -361.317505 4.3028 BFGS: 14 15:48:47 -361.614818 4.0355 BFGS: 15 15:48:48 -361.683569 3.4305 BFGS: 16 15:48:48 -361.762828 2.6303 BFGS: 17 15:48:49 -361.861170 1.6272 BFGS: 18 15:48:49 -361.898787 0.9862 BFGS: 19 15:48:50 -361.900994 0.8631 BFGS: 20 15:48:50 -361.903736 0.6842 BFGS: 21 15:48:51 -361.905674 0.7010 BFGS: 22 15:48:51 -361.910275 0.5085 BFGS: 23 15:48:52 -361.912525 0.2005 BFGS: 24 15:48:52 -361.913146 0.0834 BFGS: 25 15:48:53 -361.913279 0.0555 BFGS: 26 15:48:53 -361.913492 0.0918 BFGS: 27 15:48:53 -361.913963 0.1215 BFGS: 28 15:48:53 -361.914524 0.1201 BFGS: 29 15:48:54 -361.914872 0.0909 BFGS: 30 15:48:54 -361.914958 0.0988 BFGS: 31 15:48:54 -361.914977 0.0967 BFGS: 32 15:48:55 -361.914986 0.0974 BFGS: 33 15:48:55 -361.914989 0.0973 BFGS: 34 15:48:55 -361.915000 0.1111 BFGS: 35 15:48:56 -361.915012 0.1195 BFGS: 36 15:48:56 -361.915059 0.1381 BFGS: 37 15:48:56 -361.915156 0.1559 BFGS: 38 15:48:57 -361.915366 0.1640 BFGS: 39 15:48:57 -361.915670 0.1348 BFGS: 40 15:48:57 -361.915917 0.0679 BFGS: 41 15:48:57 -361.915995 0.0147 BFGS: 42 15:48:58 -361.916003 0.0013 BFGS: 43 15:48:58 -361.916003 0.0002 BFGS: 44 15:48:58 -361.916003 0.0000 BFGS: 45 15:48:58 -361.916003 0.0000 BFGS: 46 15:48:59 -361.916003 0.0000 BFGS: 47 15:48:59 -361.916003 0.0000 BFGS: 48 15:48:59 -361.916003 0.0000 BFGS: 49 15:48:59 -361.916003 0.0000 Minimization converged after 49 steps. Maximum force component: 3.3649660833525214e-09 eV/Angstrom Maximum stress component: 3.0091669158796785e-10 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.84766212e-31 1.24664882e-30 5.17840184e-01] [0.00000000e+00 1.01663372e-16 4.82159816e-01] [6.66666667e-01 3.33333333e-01 8.51173517e-01] [6.66666667e-01 3.33333333e-01 8.15493149e-01] [3.33333333e-01 6.66666667e-01 1.84506851e-01] [3.33333333e-01 6.66666667e-01 1.48826483e-01] [6.04045311e-31 1.24664882e-30 6.72634988e-01] [0.00000000e+00 6.01062824e-31 3.27365012e-01] [6.66666667e-01 3.33333333e-01 5.96832088e-03] [6.66666667e-01 3.33333333e-01 6.60698346e-01] [3.33333333e-01 6.66666667e-01 3.39301654e-01] [3.33333333e-01 6.66666667e-01 9.94031679e-01] [4.88370717e-31 1.24664882e-30 7.08309464e-01] [0.00000000e+00 6.01062824e-31 2.91690536e-01] [6.66666667e-01 3.33333333e-01 4.16427974e-02] [6.66666667e-01 3.33333333e-01 6.25023869e-01] [3.33333333e-01 6.66666667e-01 3.74976131e-01] [3.33333333e-01 6.66666667e-01 9.58357203e-01] [5.56753785e-31 1.69188054e-30 7.67883255e-01] [0.00000000e+00 7.12370754e-31 2.32116745e-01] [6.66666667e-01 3.33333333e-01 1.01216588e-01] [6.66666667e-01 3.33333333e-01 5.65450078e-01] [3.33333333e-01 6.66666667e-01 4.34549922e-01] [3.33333333e-01 6.66666667e-01 8.98783412e-01] [9.20288313e-31 2.22615861e-30 8.03559846e-01] [0.00000000e+00 3.78446963e-31 1.96440154e-01] [6.66666667e-01 3.33333333e-01 1.36893179e-01] [6.66666667e-01 3.33333333e-01 5.29773487e-01] [3.33333333e-01 6.66666667e-01 4.70226513e-01] [3.33333333e-01 6.66666667e-01 8.63106821e-01] [7.12370754e-31 1.42474151e-30 9.10738643e-01] [0.00000000e+00 2.11485068e-31 8.92613569e-02] [6.66666667e-01 3.33333333e-01 2.44071976e-01] [6.66666667e-01 3.33333333e-01 4.22594690e-01] [3.33333333e-01 6.66666667e-01 5.77405310e-01] [3.33333333e-01 6.66666667e-01 7.55928024e-01] [9.08358365e-31 2.04806592e-30 9.46400975e-01] [0.00000000e+00 4.45231722e-32 5.35990250e-02] [6.66666667e-01 3.33333333e-01 2.79734308e-01] [6.66666667e-01 3.33333333e-01 3.86932358e-01] [3.33333333e-01 6.66666667e-01 6.13067642e-01] [3.33333333e-01 6.66666667e-01 7.20265692e-01]] cellpar = Cell([[2.5573708812117815, -4.224146687149734e-18, 3.1879880655031204e-17], [-1.2786854406058907, 2.2147481500279995, 4.9943384965048684e-17], [5.527317529654194e-16, 1.3157723117569233e-15, 43.933329957353564]]) forces = [[ 5.87196227e-27 1.39786073e-26 4.66735950e-10] [-5.87157000e-27 -1.39784132e-26 -4.66735950e-10] [ 5.87185019e-27 1.39788015e-26 4.66735950e-10] [-5.87162603e-27 -1.39784132e-26 -4.66735950e-10] [ 5.87196227e-27 1.39786073e-26 4.66735950e-10] [-5.87151396e-27 -1.39784132e-26 -4.66735950e-10] [-1.77654976e-26 -4.22910471e-26 -1.41208170e-09] [ 1.77654416e-26 4.22912412e-26 1.41208170e-09] [-1.77651053e-26 -4.22911442e-26 -1.41208170e-09] [ 1.77652734e-26 4.22914354e-26 1.41208170e-09] [-1.77646010e-26 -4.22914354e-26 -1.41208170e-09] [ 1.77652174e-26 4.22911442e-26 1.41208170e-09] [-3.60585909e-26 -8.58357746e-26 -2.86603645e-09] [ 3.60583667e-26 8.58355805e-26 2.86603645e-09] [-3.60583667e-26 -8.58355805e-26 -2.86603645e-09] [ 3.60585909e-26 8.58357746e-26 2.86603645e-09] [-3.60584788e-26 -8.58357746e-26 -2.86603645e-09] [ 3.60583667e-26 8.58355805e-26 2.86603645e-09] [-9.55839048e-27 -2.27547184e-26 -7.59774730e-10] [ 9.55872671e-27 2.27549126e-26 7.59774730e-10] [-9.55839048e-27 -2.27547184e-26 -7.59774730e-10] [ 9.55895087e-27 2.27549126e-26 7.59774730e-10] [-9.55872671e-27 -2.27545243e-26 -7.59774730e-10] [ 9.55889483e-27 2.27549126e-26 7.59774730e-10] [-4.10068449e-27 -9.76179547e-27 -3.25934346e-10] [ 4.10085260e-27 9.76131015e-27 3.25934346e-10] [-4.10060043e-27 -9.76174694e-27 -3.25934346e-10] [ 4.10057241e-27 9.76121309e-27 3.25934346e-10] [-4.10079656e-27 -9.76179547e-27 -3.25934346e-10] [ 4.10040429e-27 9.76131015e-27 3.25934346e-10] [-4.23349142e-26 -1.00778560e-25 -3.36496608e-09] [ 4.23339055e-26 1.00778560e-25 3.36496608e-09] [-4.23346900e-26 -1.00778754e-25 -3.36496608e-09] [ 4.23345219e-26 1.00778851e-25 3.36496608e-09] [-4.23354746e-26 -1.00778754e-25 -3.36496608e-09] [ 4.23336953e-26 1.00778754e-25 3.36496608e-09] [-3.71151930e-26 -8.83533701e-26 -2.95009514e-09] [ 3.71149128e-26 8.83536613e-26 2.95009514e-09] [-3.71159215e-26 -8.83534671e-26 -2.95009514e-09] [ 3.71150809e-26 8.83531759e-26 2.95009514e-09] [-3.71161457e-26 -8.83534671e-26 -2.95009514e-09] [ 3.71151930e-26 8.83531759e-26 2.95009514e-09]] stress = [ 3.00916692e-10 3.00916692e-10 2.81275815e-10 -4.17898913e-25 6.86427728e-25 -4.77561952e-26] energy per atom = -8.508811660967812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0