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_AnGoddard_2015_BC__SM_389039364091_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 14:55:17 -349.484231 8.923660 BFGS: 1 14:55:18 -350.853555 8.840366 BFGS: 2 14:55:18 -352.174852 8.777858 BFGS: 3 14:55:19 -353.487938 8.738683 BFGS: 4 14:55:19 -354.795385 8.709581 BFGS: 5 14:55:21 -356.096440 8.680165 BFGS: 6 14:55:21 -357.394164 8.661000 BFGS: 7 14:55:22 -358.691183 8.667335 BFGS: 8 14:55:23 -359.996548 8.740464 BFGS: 9 14:55:24 -361.344233 8.952753 BFGS: 10 14:55:24 -362.676397 7.933170 BFGS: 11 14:55:25 -363.895231 7.301329 BFGS: 12 14:55:26 -365.135715 6.993061 BFGS: 13 14:55:26 -366.268141 5.168376 BFGS: 14 14:55:27 -366.613669 2.928392 BFGS: 15 14:55:27 -365.850581 5.772060 BFGS: 16 14:55:28 -366.641962 2.051692 BFGS: 17 14:55:29 -366.508484 3.326135 BFGS: 18 14:55:29 -366.658671 1.420020 BFGS: 19 14:55:30 -366.646780 1.653520 BFGS: 20 14:55:30 -366.662682 1.305751 BFGS: 21 14:55:30 -366.663205 1.178742 BFGS: 22 14:55:31 -366.664160 1.140984 BFGS: 23 14:55:31 -366.685259 0.852810 BFGS: 24 14:55:32 -366.697051 0.587717 BFGS: 25 14:55:33 -366.704339 0.184425 BFGS: 26 14:55:33 -366.705437 0.046634 BFGS: 27 14:55:34 -366.705540 0.055903 BFGS: 28 14:55:34 -366.705556 0.064909 BFGS: 29 14:55:34 -366.705582 0.072631 BFGS: 30 14:55:35 -366.705652 0.082135 BFGS: 31 14:55:35 -366.705782 0.083209 BFGS: 32 14:55:36 -366.705963 0.063291 BFGS: 33 14:55:36 -366.706087 0.028160 BFGS: 34 14:55:36 -366.706120 0.007138 BFGS: 35 14:55:36 -366.706123 0.000750 BFGS: 36 14:55:37 -366.706123 0.000098 BFGS: 37 14:55:37 -366.706123 0.000007 BFGS: 38 14:55:37 -366.706123 0.000001 BFGS: 39 14:55:37 -366.706123 0.000000 BFGS: 40 14:55:38 -366.706123 0.000000 BFGS: 41 14:55:38 -366.706123 0.000000 Minimization converged after 41 steps. Maximum force component: 6.1452715901487946e-09 eV/Angstrom Maximum stress component: 3.300218751871336e-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 = [[0.00000000e+00 4.43616826e-31 5.17839581e-01] [0.00000000e+00 1.01663372e-16 4.82160419e-01] [6.66666667e-01 3.33333333e-01 8.51172915e-01] [6.66666667e-01 3.33333333e-01 8.15493752e-01] [3.33333333e-01 6.66666667e-01 1.84506248e-01] [3.33333333e-01 6.66666667e-01 1.48827085e-01] [6.68183553e-31 7.98510288e-31 6.72627707e-01] [0.00000000e+00 6.21063557e-31 3.27372293e-01] [6.66666667e-01 3.33333333e-01 5.96103986e-03] [6.66666667e-01 3.33333333e-01 6.60705627e-01] [3.33333333e-01 6.66666667e-01 3.39294373e-01] [3.33333333e-01 6.66666667e-01 9.94038960e-01] [2.17457587e-31 6.65425240e-31 7.08304632e-01] [0.00000000e+00 3.54893461e-31 2.91695368e-01] [6.66666667e-01 3.33333333e-01 4.16379650e-02] [6.66666667e-01 3.33333333e-01 6.25028702e-01] [3.33333333e-01 6.66666667e-01 3.74971298e-01] [3.33333333e-01 6.66666667e-01 9.58362035e-01] [1.20328206e-30 1.33085048e-30 7.67893881e-01] [0.00000000e+00 3.99255144e-31 2.32106119e-01] [6.66666667e-01 3.33333333e-01 1.01227215e-01] [6.66666667e-01 3.33333333e-01 5.65439452e-01] [3.33333333e-01 6.66666667e-01 4.34560548e-01] [3.33333333e-01 6.66666667e-01 8.98772785e-01] [1.22387039e-30 1.06468038e-30 8.03571463e-01] [0.00000000e+00 2.66170096e-31 1.96428537e-01] [6.66666667e-01 3.33333333e-01 1.36904796e-01] [6.66666667e-01 3.33333333e-01 5.29761870e-01] [3.33333333e-01 6.66666667e-01 4.70238130e-01] [3.33333333e-01 6.66666667e-01 8.63095204e-01] [7.98510288e-31 1.59702058e-30 9.10750013e-01] [0.00000000e+00 1.27539838e-31 8.92499874e-02] [6.66666667e-01 3.33333333e-01 2.44083346e-01] [6.66666667e-01 3.33333333e-01 4.22583321e-01] [3.33333333e-01 6.66666667e-01 5.77416679e-01] [3.33333333e-01 6.66666667e-01 7.55916654e-01] [1.06149536e-30 1.50829721e-30 9.46384402e-01] [0.00000000e+00 5.54521033e-32 5.36155983e-02] [6.66666667e-01 3.33333333e-01 2.79717735e-01] [6.66666667e-01 3.33333333e-01 3.86948932e-01] [3.33333333e-01 6.66666667e-01 6.13051068e-01] [3.33333333e-01 6.66666667e-01 7.20282265e-01]] cellpar = Cell([[2.566680459709874, -3.1413718623966803e-18, 6.846642479237896e-17], [-1.283340229854937, 2.222810481505873, 2.670848906576047e-17], [1.1858860727660139e-15, 1.2159886715167455e-15, 44.117618520236825]]) forces = [[ 5.31780407e-26 5.45274130e-26 1.97833021e-09] [-5.31780548e-26 -5.45273887e-26 -1.97833021e-09] [ 5.31780548e-26 5.45273887e-26 1.97833021e-09] [-5.31780407e-26 -5.45274130e-26 -1.97833021e-09] [ 5.31782235e-26 5.45272912e-26 1.97833021e-09] [-5.31779423e-26 -5.45275835e-26 -1.97833021e-09] [ 7.61483377e-26 7.80818303e-26 2.83290653e-09] [-7.61484783e-26 -7.80818790e-26 -2.83290653e-09] [ 7.61486611e-26 7.80817816e-26 2.83290653e-09] [-7.61482252e-26 -7.80820251e-26 -2.83290653e-09] [ 7.61483236e-26 7.80818546e-26 2.83290653e-09] [-7.61484221e-26 -7.80818790e-26 -2.83290653e-09] [-5.42680426e-26 -5.56452098e-26 -2.01888177e-09] [ 5.42679723e-26 5.56449906e-26 2.01888177e-09] [-5.42679512e-26 -5.56452341e-26 -2.01888177e-09] [ 5.42680285e-26 5.56449906e-26 2.01888177e-09] [-5.42680285e-26 -5.56451854e-26 -2.01888177e-09] [ 5.42679723e-26 5.56450880e-26 2.01888177e-09] [ 1.65185300e-25 1.69378799e-25 6.14527159e-09] [-1.65185160e-25 -1.69378653e-25 -6.14527159e-09] [ 1.65185047e-25 1.69378848e-25 6.14527159e-09] [-1.65185075e-25 -1.69378604e-25 -6.14527159e-09] [ 1.65185188e-25 1.69378799e-25 6.14527159e-09] [-1.65184963e-25 -1.69378701e-25 -6.14527159e-09] [-7.56712378e-26 -7.75921881e-26 -2.81513904e-09] [ 7.56713363e-26 7.75919690e-26 2.81513904e-09] [-7.56713081e-26 -7.75920664e-26 -2.81513904e-09] [ 7.56714487e-26 7.75918715e-26 2.81513904e-09] [-7.56714487e-26 -7.75920664e-26 -2.81513904e-09] [ 7.56715050e-26 7.75918715e-26 2.81513904e-09] [-7.57355905e-26 -7.76582400e-26 -2.81753991e-09] [ 7.57358155e-26 7.76581913e-26 2.81753991e-09] [-7.57356187e-26 -7.76581913e-26 -2.81753991e-09] [ 7.57357030e-26 7.76583375e-26 2.81753991e-09] [-7.57357593e-26 -7.76582400e-26 -2.81753991e-09] [ 7.57356749e-26 7.76582888e-26 2.81753991e-09] [ 5.00690323e-26 5.13402977e-26 1.86268435e-09] [-5.00689761e-26 -5.13401028e-26 -1.86268435e-09] [ 5.00689199e-26 5.13402977e-26 1.86268435e-09] [-5.00688636e-26 -5.13400054e-26 -1.86268435e-09] [ 5.00689761e-26 5.13402002e-26 1.86268435e-09] [-5.00690394e-26 -5.13401759e-26 -1.86268435e-09]] stress = [-3.27250431e-10 -3.27250431e-10 -3.30021875e-10 1.02721119e-24 -1.73028762e-24 -6.98455195e-26] energy per atom = -8.556351953591705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0