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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== 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 14:13:32 -321.656162 12.9532 BFGS: 1 14:13:35 -323.592348 10.9133 BFGS: 2 14:13:37 -325.491037 9.2307 BFGS: 3 14:13:40 -326.719873 4.3289 BFGS: 4 14:13:42 -327.592152 5.1867 BFGS: 5 14:13:45 -327.829532 4.1741 BFGS: 6 14:13:48 -327.973638 4.5217 BFGS: 7 14:13:51 -328.275027 4.1420 BFGS: 8 14:13:54 -327.087146 8.0774 BFGS: 9 14:13:57 -328.542280 3.9419 BFGS: 10 14:14:00 -328.635479 4.0098 BFGS: 11 14:14:04 -328.734565 3.8361 BFGS: 12 14:14:07 -328.848982 3.3495 BFGS: 13 14:14:09 -328.880077 3.3094 BFGS: 14 14:14:12 -328.924799 2.8819 BFGS: 15 14:14:14 -329.012921 2.9578 BFGS: 16 14:14:16 -329.100722 3.2051 BFGS: 17 14:14:19 -329.243043 3.1256 BFGS: 18 14:14:21 -329.678803 2.4852 BFGS: 19 14:14:24 -329.979611 2.0657 BFGS: 20 14:14:26 -330.129416 0.9278 BFGS: 21 14:14:28 -330.211527 0.3790 BFGS: 22 14:14:31 -330.228307 0.2722 BFGS: 23 14:14:33 -330.231748 0.1364 BFGS: 24 14:14:36 -330.232615 0.0161 BFGS: 25 14:14:38 -330.232630 0.0032 BFGS: 26 14:14:41 -330.232631 0.0031 BFGS: 27 14:14:44 -330.232631 0.0027 BFGS: 28 14:14:46 -330.232632 0.0023 BFGS: 29 14:14:49 -330.232632 0.0027 BFGS: 30 14:14:52 -330.232633 0.0044 BFGS: 31 14:14:54 -330.232635 0.0056 BFGS: 32 14:14:56 -330.232637 0.0047 BFGS: 33 14:14:58 -330.232639 0.0022 BFGS: 34 14:15:01 -330.232639 0.0005 BFGS: 35 14:15:03 -330.232639 0.0001 BFGS: 36 14:15:05 -330.232639 0.0000 BFGS: 37 14:15:08 -330.232639 0.0000 BFGS: 38 14:15:10 -330.232639 0.0000 BFGS: 39 14:15:12 -330.232639 0.0000 BFGS: 40 14:15:15 -330.232639 0.0000 Minimization converged after 40 steps. Maximum force component: 1.3379654900476033e-09 eV/Angstrom Maximum stress component: 1.2599078837869296e-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 = [[2.22557152e-31 4.45114304e-31 5.17840610e-01] [0.00000000e+00 1.01663372e-16 4.82159390e-01] [6.66666667e-01 3.33333333e-01 8.51173943e-01] [6.66666667e-01 3.33333333e-01 8.15492723e-01] [3.33333333e-01 6.66666667e-01 1.84507277e-01] [3.33333333e-01 6.66666667e-01 1.48826057e-01] [6.83650341e-32 4.45114304e-31 6.72633623e-01] [0.00000000e+00 2.22557152e-31 3.27366377e-01] [6.66666667e-01 3.33333333e-01 5.96695645e-03] [6.66666667e-01 3.33333333e-01 6.60699710e-01] [3.33333333e-01 6.66666667e-01 3.39300290e-01] [3.33333333e-01 6.66666667e-01 9.94033044e-01] [2.28520553e-31 5.34137165e-31 7.08309801e-01] [0.00000000e+00 0.00000000e+00 2.91690199e-01] [6.66666667e-01 3.33333333e-01 4.16431341e-02] [6.66666667e-01 3.33333333e-01 6.25023533e-01] [3.33333333e-01 6.66666667e-01 3.74976467e-01] [3.33333333e-01 6.66666667e-01 9.58356866e-01] [2.22557152e-31 4.45114304e-31 7.67884123e-01] [0.00000000e+00 8.90228608e-32 2.32115877e-01] [6.66666667e-01 3.33333333e-01 1.01217456e-01] [6.66666667e-01 3.33333333e-01 5.65449210e-01] [3.33333333e-01 6.66666667e-01 4.34550790e-01] [3.33333333e-01 6.66666667e-01 8.98782544e-01] [2.90922186e-31 8.90228608e-31 8.03561416e-01] [0.00000000e+00 3.56091443e-31 1.96438584e-01] [6.66666667e-01 3.33333333e-01 1.36894749e-01] [6.66666667e-01 3.33333333e-01 5.29771917e-01] [3.33333333e-01 6.66666667e-01 4.70228083e-01] [3.33333333e-01 6.66666667e-01 8.63105251e-01] [0.00000000e+00 1.78045722e-31 9.10726084e-01] [0.00000000e+00 6.67671456e-32 8.92739163e-02] [6.66666667e-01 3.33333333e-01 2.44059417e-01] [6.66666667e-01 3.33333333e-01 4.22607250e-01] [3.33333333e-01 6.66666667e-01 5.77392750e-01] [3.33333333e-01 6.66666667e-01 7.55940583e-01] [9.22186377e-32 8.01205747e-31 9.46412891e-01] [0.00000000e+00 8.34589320e-32 5.35871092e-02] [6.66666667e-01 3.33333333e-01 2.79746224e-01] [6.66666667e-01 3.33333333e-01 3.86920443e-01] [3.33333333e-01 6.66666667e-01 6.13079557e-01] [3.33333333e-01 6.66666667e-01 7.20253776e-01]] cellpar = Cell([[2.5580454945339226, -1.9497776689106713e-18, -6.759006158438497e-17], [-1.2790227472669613, 2.2153323823027042, -5.823390649452835e-17], [-1.1696453280339121e-15, -1.8387829387061097e-15, 43.93492771963973]]) forces = [[ 3.26149126e-26 5.12724527e-26 -1.22508324e-09] [-3.26146743e-26 -5.12725134e-26 1.22508324e-09] [ 3.26149546e-26 5.12723799e-26 -1.22508324e-09] [-3.26146603e-26 -5.12725013e-26 1.22508324e-09] [ 3.26149546e-26 5.12724284e-26 -1.22508324e-09] [-3.26146673e-26 -5.12725377e-26 1.22508324e-09] [-3.42170065e-27 -5.37917452e-27 1.28524312e-10] [ 3.42165860e-27 5.37915024e-27 -1.28524312e-10] [-3.42165860e-27 -5.37915024e-27 1.28524312e-10] [ 3.42161656e-27 5.37907743e-27 -1.28524312e-10] [-3.42182677e-27 -5.37905316e-27 1.28524312e-10] [ 3.42154650e-27 5.37905316e-27 -1.28524312e-10] [-2.05157564e-26 -3.22528975e-26 7.70630558e-10] [ 2.05155602e-26 3.22527519e-26 -7.70630558e-10] [-2.05158965e-26 -3.22525577e-26 7.70630558e-10] [ 2.05156023e-26 3.22528004e-26 -7.70630558e-10] [-2.05158405e-26 -3.22528490e-26 7.70630558e-10] [ 2.05160367e-26 3.22527519e-26 -7.70630558e-10] [ 2.28841114e-26 3.59758548e-26 -8.59594251e-10] [-2.28839713e-26 -3.59762917e-26 8.59594251e-10] [ 2.28840834e-26 3.59760975e-26 -8.59594251e-10] [-2.28840133e-26 -3.59760004e-26 8.59594251e-10] [ 2.28840834e-26 3.59761946e-26 -8.59594251e-10] [-2.28839152e-26 -3.59763888e-26 8.59594251e-10] [ 3.56196682e-26 5.59968961e-26 -1.33796549e-09] [-3.56197733e-26 -5.59972238e-26 1.33796549e-09] [ 3.56197733e-26 5.59969447e-26 -1.33796549e-09] [-3.56198363e-26 -5.59971874e-26 1.33796549e-09] [ 3.56198223e-26 5.59968961e-26 -1.33796549e-09] [-3.56198924e-26 -5.59969932e-26 1.33796549e-09] [-3.34195992e-27 -5.25275477e-27 1.25515883e-10] [ 3.34179176e-27 5.25285186e-27 -1.25515883e-10] [-3.34167965e-27 -5.25265768e-27 1.25515883e-10] [ 3.34212808e-27 5.25314313e-27 -1.25515883e-10] [-3.34200897e-27 -5.25273050e-27 1.25515883e-10] [ 3.34183380e-27 5.25282759e-27 -1.25515883e-10] [-1.05810441e-26 -1.66339488e-26 3.97445283e-10] [ 1.05810721e-26 1.66337546e-26 -3.97445283e-10] [-1.05807638e-26 -1.66340459e-26 3.97445283e-10] [ 1.05807638e-26 1.66340459e-26 -3.97445283e-10] [-1.05810020e-26 -1.66339246e-26 3.97445283e-10] [ 1.05811281e-26 1.66337061e-26 -3.97445283e-10]] stress = [-1.25990788e-10 -1.25990788e-10 -1.10921468e-10 -3.44744383e-25 5.73715583e-25 3.93474598e-26] energy per atom = -7.765005620899204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: [Errno 12] Cannot allocate memory No parameter sets in this group successfully added a property instance. Skipping this group.