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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_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 15:49:40 -313.749014 0.4959 BFGS: 1 15:49:40 -313.774908 0.3224 BFGS: 2 15:49:41 -313.787720 0.3313 BFGS: 3 15:49:41 -313.793480 0.3166 BFGS: 4 15:49:41 -313.799035 0.3092 BFGS: 5 15:49:41 -313.807192 0.2814 BFGS: 6 15:49:41 -313.820482 0.2325 BFGS: 7 15:49:41 -313.833309 0.2591 BFGS: 8 15:49:41 -313.845469 0.2157 BFGS: 9 15:49:41 -313.855296 0.1704 BFGS: 10 15:49:41 -313.860281 0.0760 BFGS: 11 15:49:41 -313.861290 0.0593 BFGS: 12 15:49:41 -313.862773 0.0573 BFGS: 13 15:49:41 -313.864213 0.0461 BFGS: 14 15:49:41 -313.864694 0.0259 BFGS: 15 15:49:42 -313.864824 0.0194 BFGS: 16 15:49:42 -313.864850 0.0202 BFGS: 17 15:49:42 -313.864899 0.0206 BFGS: 18 15:49:42 -313.865002 0.0198 BFGS: 19 15:49:42 -313.865187 0.0215 BFGS: 20 15:49:42 -313.865392 0.0190 BFGS: 21 15:49:42 -313.865497 0.0083 BFGS: 22 15:49:42 -313.865516 0.0013 BFGS: 23 15:49:42 -313.865517 0.0001 BFGS: 24 15:49:43 -313.865517 0.0000 BFGS: 25 15:49:43 -313.865517 0.0000 BFGS: 26 15:49:43 -313.865517 0.0000 BFGS: 27 15:49:44 -313.865517 0.0000 BFGS: 28 15:49:44 -313.865517 0.0000 Minimization converged after 28 steps. Maximum force component: 3.814663904923068e-09 eV/Angstrom Maximum stress component: 5.281269086341487e-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 = [[3.42977866e-31 6.56546130e-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] [4.68659877e-31 9.96138956e-31 6.72619048e-01] [0.00000000e+00 4.52790435e-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] [5.01102599e-31 1.04141800e-30 7.08333333e-01] [0.00000000e+00 4.30150913e-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] [6.01463886e-31 1.22253417e-30 7.67857143e-01] [0.00000000e+00 3.28273065e-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] [5.10905799e-31 1.04141800e-30 8.03571429e-01] [0.00000000e+00 3.39592826e-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] [6.66349331e-31 1.31309226e-30 9.10714286e-01] [0.00000000e+00 1.18857489e-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] [5.59217964e-31 1.17725513e-30 9.46428571e-01] [0.00000000e+00 5.65988043e-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([[2.514679093808134, 2.122849789624254e-18, 1.2297396850592751e-17], [-1.257339546904067, 2.1777759776034764, 3.128194757358978e-17], [2.1146526939824724e-16, 7.431347943829785e-16, 43.117764526794105]]) forces = [[-1.87085054e-26 -6.57456478e-26 -3.81466390e-09] [ 1.87086156e-26 6.57459341e-26 3.81466390e-09] [-1.87085054e-26 -6.57457433e-26 -3.81466390e-09] [ 1.87086156e-26 6.57459341e-26 3.81466390e-09] [-1.87085329e-26 -6.57456478e-26 -3.81466390e-09] [ 1.87086156e-26 6.57459341e-26 3.81466390e-09] [ 2.22295489e-29 7.83158610e-29 4.55507588e-12] [-2.24499635e-29 -7.86976304e-29 -4.55507588e-12] [ 2.22295489e-29 7.83158610e-29 4.55507588e-12] [-2.24499635e-29 -7.86976304e-29 -4.55507588e-12] [ 2.22295489e-29 7.83158610e-29 4.55507588e-12] [-2.24499635e-29 -7.86976304e-29 -4.55507588e-12] [-1.11835281e-26 -3.92986364e-26 -2.28018635e-09] [ 1.11831975e-26 3.92988273e-26 2.28018635e-09] [-1.11835281e-26 -3.92986364e-26 -2.28018635e-09] [ 1.11832113e-26 3.92988273e-26 2.28018635e-09] [-1.11835281e-26 -3.92986364e-26 -2.28018635e-09] [ 1.11831975e-26 3.92988273e-26 2.28018635e-09] [-1.15839138e-26 -4.07083842e-26 -2.36195982e-09] [ 1.15838312e-26 4.07081456e-26 2.36195982e-09] [-1.15837210e-26 -4.07084319e-26 -2.36195982e-09] [ 1.15836934e-26 4.07083842e-26 2.36195982e-09] [-1.15839138e-26 -4.07083842e-26 -2.36195982e-09] [ 1.15838036e-26 4.07081933e-26 2.36195982e-09] [-9.37495954e-27 -3.29445763e-26 -1.91149790e-09] [ 9.37506974e-27 3.29445763e-26 1.91149790e-09] [-9.37454626e-27 -3.29449103e-26 -1.91149790e-09] [ 9.37495954e-27 3.29445763e-26 1.91149790e-09] [-9.37495954e-27 -3.29445763e-26 -1.91149790e-09] [ 9.37501464e-27 3.29446717e-26 1.91149790e-09] [-1.01311503e-26 -3.56027690e-26 -2.06573012e-09] [ 1.01309850e-26 3.56028645e-26 2.06573012e-09] [-1.01312605e-26 -3.56027690e-26 -2.06573012e-09] [ 1.01310952e-26 3.56028645e-26 2.06573012e-09] [-1.01311503e-26 -3.56027690e-26 -2.06573012e-09] [ 1.01310952e-26 3.56028645e-26 2.06573012e-09] [-7.87801743e-27 -2.76862228e-26 -1.60639502e-09] [ 7.87801743e-27 2.76862228e-26 1.60639502e-09] [-7.87845826e-27 -2.76862228e-26 -1.60639502e-09] [ 7.87807254e-27 2.76861273e-26 1.60639502e-09] [-7.87801743e-27 -2.76862228e-26 -1.60639502e-09] [ 7.87801743e-27 2.76862228e-26 1.60639502e-09]] stress = [ 1.06225488e-11 1.06225488e-11 5.28126909e-11 -3.01965933e-26 5.01023477e-26 2.69231083e-27] energy per atom = -7.472988510456347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0