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_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 -313.617062 0.5035 BFGS: 1 15:49:38 -313.642861 0.2979 BFGS: 2 15:49:38 -313.655061 0.3085 BFGS: 3 15:49:38 -313.660045 0.2946 BFGS: 4 15:49:38 -313.664416 0.2891 BFGS: 5 15:49:38 -313.670589 0.2660 BFGS: 6 15:49:38 -313.681849 0.2183 BFGS: 7 15:49:38 -313.692889 0.2413 BFGS: 8 15:49:38 -313.703330 0.1901 BFGS: 9 15:49:38 -313.711412 0.1430 BFGS: 10 15:49:38 -313.714437 0.0736 BFGS: 11 15:49:38 -313.715459 0.0608 BFGS: 12 15:49:38 -313.716947 0.0571 BFGS: 13 15:49:38 -313.718382 0.0446 BFGS: 14 15:49:38 -313.718740 0.0224 BFGS: 15 15:49:38 -313.718820 0.0205 BFGS: 16 15:49:38 -313.718846 0.0211 BFGS: 17 15:49:38 -313.718915 0.0212 BFGS: 18 15:49:38 -313.719042 0.0194 BFGS: 19 15:49:38 -313.719252 0.0178 BFGS: 20 15:49:38 -313.719435 0.0127 BFGS: 21 15:49:38 -313.719503 0.0041 BFGS: 22 15:49:38 -313.719511 0.0005 BFGS: 23 15:49:38 -313.719512 0.0000 BFGS: 24 15:49:38 -313.719512 0.0000 BFGS: 25 15:49:39 -313.719512 0.0000 BFGS: 26 15:49:39 -313.719512 0.0000 BFGS: 27 15:49:39 -313.719512 0.0000 Minimization converged after 27 steps. Maximum force component: 8.198984010239964e-09 eV/Angstrom Maximum stress component: 3.434239342849481e-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 = [[0.00000000e+00 0.00000000e+00 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] [3.91903619e-31 0.00000000e+00 6.72619048e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 7.08333333e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 7.67857143e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 8.03571429e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 9.10714286e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 9.46428571e-01] [0.00000000e+00 0.00000000e+00 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([[2.516118973388074, -9.419629083110882e-19, 9.363801703825727e-17], [-1.258059486694037, 2.179022949898095, 2.5607640048001764e-16], [1.612082459005317e-15, 6.018769278706815e-15, 43.142453318540745]]) forces = [[ 3.06366339e-25 1.14383430e-24 8.19898401e-09] [-3.06366642e-25 -1.14383396e-24 -8.19898401e-09] [ 3.06366449e-25 1.14383449e-24 8.19898401e-09] [-3.06366891e-25 -1.14383392e-24 -8.19898401e-09] [ 3.06366891e-25 1.14383430e-24 8.19898401e-09] [-3.06366505e-25 -1.14383401e-24 -8.19898401e-09] [-1.04403404e-26 -3.89793958e-26 -2.79403759e-10] [ 1.04403404e-26 3.89793958e-26 2.79403759e-10] [-1.04402577e-26 -3.89795868e-26 -2.79403759e-10] [ 1.04403404e-26 3.89793958e-26 2.79403759e-10] [-1.04402577e-26 -3.89795390e-26 -2.79403759e-10] [ 1.04403404e-26 3.89793958e-26 2.79403759e-10] [ 1.66377804e-25 6.21173797e-25 4.45256913e-09] [-1.66377914e-25 -6.21173988e-25 -4.45256913e-09] [ 1.66377804e-25 6.21173797e-25 4.45256913e-09] [-1.66377749e-25 -6.21173893e-25 -4.45256913e-09] [ 1.66377914e-25 6.21173606e-25 4.45256913e-09] [-1.66377749e-25 -6.21173893e-25 -4.45256913e-09] [ 2.05096445e-25 7.65737991e-25 5.48879638e-09] [-2.05096997e-25 -7.65737991e-25 -5.48879638e-09] [ 2.05096511e-25 7.65737907e-25 5.48879638e-09] [-2.05096997e-25 -7.65737800e-25 -5.48879638e-09] [ 2.05096445e-25 7.65737991e-25 5.48879638e-09] [-2.05097038e-25 -7.65737895e-25 -5.48879638e-09] [ 1.03642156e-25 3.86950178e-25 2.77365479e-09] [-1.03641880e-25 -3.86950560e-25 -2.77365479e-09] [ 1.03641991e-25 3.86950178e-25 2.77365479e-09] [-1.03641991e-25 -3.86950369e-25 -2.77365479e-09] [ 1.03642101e-25 3.86950178e-25 2.77365479e-09] [-1.03641880e-25 -3.86950560e-25 -2.77365479e-09] [ 1.63170222e-25 6.09202194e-25 4.36675274e-09] [-1.63170374e-25 -6.09202099e-25 -4.36675274e-09] [ 1.63170374e-25 6.09202194e-25 4.36675274e-09] [-1.63170319e-25 -6.09202099e-25 -4.36675274e-09] [ 1.63170264e-25 6.09202194e-25 4.36675274e-09] [-1.63170374e-25 -6.09202194e-25 -4.36675274e-09] [ 1.33767210e-25 4.99422781e-25 3.57985819e-09] [-1.33767706e-25 -4.99422876e-25 -3.57985819e-09] [ 1.33766879e-25 4.99422781e-25 3.57985819e-09] [-1.33766990e-25 -4.99423163e-25 -3.57985819e-09] [ 1.33767210e-25 4.99422781e-25 3.57985819e-09] [-1.33767679e-25 -4.99422924e-25 -3.57985819e-09]] stress = [ 3.43423934e-11 3.43423934e-11 -2.68004068e-11 1.11394630e-25 -1.95072850e-25 2.09448538e-27] energy per atom = -7.469512181996482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0