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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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 15:49:37 -307.174044 0.5876 BFGS: 1 15:49:38 -307.212202 0.2814 BFGS: 2 15:49:38 -307.219272 0.2719 BFGS: 3 15:49:38 -307.225698 0.2619 BFGS: 4 15:49:38 -307.229369 0.2541 BFGS: 5 15:49:38 -307.234933 0.2360 BFGS: 6 15:49:38 -307.243796 0.1974 BFGS: 7 15:49:38 -307.253601 0.1918 BFGS: 8 15:49:38 -307.262564 0.1637 BFGS: 9 15:49:38 -307.268338 0.0727 BFGS: 10 15:49:38 -307.269457 0.0390 BFGS: 11 15:49:38 -307.270423 0.0593 BFGS: 12 15:49:38 -307.271195 0.0626 BFGS: 13 15:49:38 -307.272053 0.0394 BFGS: 14 15:49:38 -307.272382 0.0251 BFGS: 15 15:49:38 -307.272471 0.0269 BFGS: 16 15:49:38 -307.272526 0.0272 BFGS: 17 15:49:38 -307.272660 0.0265 BFGS: 18 15:49:38 -307.272917 0.0270 BFGS: 19 15:49:39 -307.273328 0.0290 BFGS: 20 15:49:39 -307.273685 0.0199 BFGS: 21 15:49:39 -307.273816 0.0067 BFGS: 22 15:49:39 -307.273832 0.0008 BFGS: 23 15:49:39 -307.273832 0.0001 BFGS: 24 15:49:39 -307.273832 0.0000 BFGS: 25 15:49:39 -307.273832 0.0000 BFGS: 26 15:49:39 -307.273832 0.0000 BFGS: 27 15:49:39 -307.273832 0.0000 BFGS: 28 15:49:40 -307.273832 0.0000 Minimization converged after 28 steps. Maximum force component: 1.5680609403527046e-09 eV/Angstrom Maximum stress component: 9.300024244857869e-11 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 = [[2.73249135e-31 4.97534878e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [3.93899906e-31 8.36763204e-31 6.72619048e-01] [0.00000000e+00 3.73151158e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [4.13485263e-31 8.36763204e-31 7.08333333e-01] [0.00000000e+00 3.61843547e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [4.05207517e-31 8.59378425e-31 7.67857143e-01] [0.00000000e+00 3.27920715e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [5.78203086e-31 1.17599153e-30 8.03571429e-01] [0.00000000e+00 2.03536995e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [4.35748943e-31 9.49839312e-31 9.10714286e-01] [0.00000000e+00 1.15903011e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [4.19193452e-31 9.95069756e-31 9.46428571e-01] [0.00000000e+00 7.63263733e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5173811121176675, -2.3163892603288317e-18, 8.240627456549193e-18], [-1.2586905560588337, 2.180115994101022, 2.5044740079520695e-17], [1.4206241589370249e-16, 5.801218422968469e-16, 43.164094489599975]]) forces = [[-2.04277318e-27 -8.34309081e-27 -6.20741088e-10] [ 2.04249047e-27 8.34309081e-27 6.20741088e-10] [-2.04266285e-27 -8.34309081e-27 -6.20741088e-10] [ 2.04249736e-27 8.34280418e-27 6.20741088e-10] [-2.04274559e-27 -8.34266086e-27 -6.20741088e-10] [ 2.04233187e-27 8.34309081e-27 6.20741088e-10] [-1.71483059e-27 -7.00439896e-27 -5.21149642e-10] [ 1.71436171e-27 7.00478114e-27 5.21149642e-10] [-1.71452720e-27 -7.00449451e-27 -5.21149642e-10] [ 1.71477543e-27 7.00459005e-27 5.21149642e-10] [-1.71474785e-27 -7.00439896e-27 -5.21149642e-10] [ 1.71433413e-27 7.00497223e-27 5.21149642e-10] [-8.67056100e-28 -3.54271177e-27 -2.63596256e-10] [ 8.67331915e-28 3.54271177e-27 2.63596256e-10] [-8.67111263e-28 -3.54271177e-27 -2.63596256e-10] [ 8.67497403e-28 3.54318950e-27 2.63596256e-10] [-8.67111263e-28 -3.54271177e-27 -2.63596256e-10] [ 8.67400868e-28 3.54318950e-27 2.63596256e-10] [ 2.05015401e-27 8.37349039e-27 6.23017193e-10] [-2.05023675e-27 -8.37320375e-27 -6.23017193e-10] [ 2.05026433e-27 8.37320375e-27 6.23017193e-10] [-2.05009884e-27 -8.37339484e-27 -6.23017193e-10] [ 2.05065047e-27 8.37310821e-27 6.23017193e-10] [-2.05020917e-27 -8.37329930e-27 -6.23017193e-10] [ 5.16121548e-27 2.10743221e-26 1.56806094e-09] [-5.16049837e-27 -2.10747998e-26 -1.56806094e-09] [ 5.16171195e-27 2.10746087e-26 1.56806094e-09] [-5.16127065e-27 -2.10742265e-26 -1.56806094e-09] [ 5.16146372e-27 2.10742265e-26 1.56806094e-09] [-5.16093967e-27 -2.10746087e-26 -1.56806094e-09] [ 4.44656160e-27 1.81601995e-26 1.35118524e-09] [-4.44649264e-27 -1.81601039e-26 -1.35118524e-09] [ 4.44676846e-27 1.81601039e-26 1.35118524e-09] [-4.44665813e-27 -1.81600084e-26 -1.35118524e-09] [ 4.44647885e-27 1.81599367e-26 1.35118524e-09] [-4.44660297e-27 -1.81601995e-26 -1.35118524e-09] [-3.31360147e-27 -1.35285425e-26 -1.00660843e-09] [ 3.31285677e-27 1.35281603e-26 1.00660843e-09] [-3.31274645e-27 -1.35291158e-26 -1.00660843e-09] [ 3.31230514e-27 1.35285425e-26 1.00660843e-09] [-3.31373938e-27 -1.35285425e-26 -1.00660843e-09] [ 3.31285677e-27 1.35281603e-26 1.00660843e-09]] stress = [-9.30002424e-11 -9.30002424e-11 -7.31274852e-11 2.92280532e-26 -4.62196574e-26 4.09425505e-26] energy per atom = -7.316043623505659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0