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_1989_SiC__MO_171585019474_004 ==== 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 14:58:07 -309.493703 0.398899 BFGS: 1 14:58:08 -309.519890 0.256616 BFGS: 2 14:58:08 -309.530279 0.251670 BFGS: 3 14:58:08 -309.532320 0.246145 BFGS: 4 14:58:08 -309.535485 0.231245 BFGS: 5 14:58:08 -309.538273 0.212913 BFGS: 6 14:58:08 -309.545101 0.167938 BFGS: 7 14:58:08 -309.550940 0.157095 BFGS: 8 14:58:08 -309.555497 0.078089 BFGS: 9 14:58:08 -309.557319 0.053649 BFGS: 10 14:58:08 -309.558956 0.057818 BFGS: 11 14:58:08 -309.560455 0.057206 BFGS: 12 14:58:08 -309.561392 0.036828 BFGS: 13 14:58:08 -309.561583 0.008212 BFGS: 14 14:58:08 -309.561596 0.001817 BFGS: 15 14:58:08 -309.561596 0.000826 BFGS: 16 14:58:08 -309.561597 0.000540 BFGS: 17 14:58:08 -309.561597 0.000528 BFGS: 18 14:58:08 -309.561597 0.000637 BFGS: 19 14:58:08 -309.561597 0.000748 BFGS: 20 14:58:08 -309.561597 0.000400 BFGS: 21 14:58:09 -309.561597 0.000097 BFGS: 22 14:58:09 -309.561597 0.000014 BFGS: 23 14:58:09 -309.561597 0.000006 BFGS: 24 14:58:09 -309.561597 0.000000 BFGS: 25 14:58:09 -309.561597 0.000000 Minimization converged after 25 steps. Maximum force component: 1.5287709339191957e-09 eV/Angstrom Maximum stress component: 8.851507671469508e-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 = [[3.67861039e-31 7.11278228e-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] [4.25824283e-31 8.46759796e-31 6.72619048e-01] [0.00000000e+00 4.34670028e-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] [4.57250290e-31 9.14500579e-31 7.08333333e-01] [0.00000000e+00 3.78219375e-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] [4.82099437e-31 9.93531494e-31 7.67857143e-01] [0.00000000e+00 2.99188461e-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] [5.36281204e-31 1.07256241e-30 8.03571429e-01] [0.00000000e+00 2.59673004e-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] [6.08910758e-31 1.20804398e-30 9.10714286e-01] [0.00000000e+00 1.19957638e-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] [6.42781149e-31 1.27578476e-30 9.46428571e-01] [0.00000000e+00 7.26802158e-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([[2.5212787151988763, 6.258572494301849e-20, 3.750957478458165e-18], [-1.2606393575994381, 2.1834914173832183, 9.147044996864605e-18], [6.441988261329386e-17, 2.1855688651969048e-16, 43.23092446107066]]) forces = [[-1.14903507e-27 -3.89681980e-27 -7.70835451e-10] [ 1.14864833e-27 3.89701119e-27 7.70835451e-10] [-1.14895220e-27 -3.89686765e-27 -7.70835451e-10] [ 1.14921290e-27 3.89672411e-27 7.70835451e-10] [-1.14953230e-27 -3.89681980e-27 -7.70835451e-10] [ 1.14865524e-27 3.89702315e-27 7.70835451e-10] [-2.27785299e-27 -7.72880570e-27 -1.52877093e-09] [ 2.27796348e-27 7.72899709e-27 1.52877093e-09] [-2.27785299e-27 -7.72880570e-27 -1.52877093e-09] [ 2.27796348e-27 7.72899709e-27 1.52877093e-09] [-2.27789442e-27 -7.72873393e-27 -1.52877093e-09] [ 2.27799111e-27 7.72899709e-27 1.52877093e-09] [ 2.53721002e-28 8.61222173e-28 1.70322821e-10] [-2.53914371e-28 -8.61270020e-28 -1.70322821e-10] [ 2.53527633e-28 8.61270020e-28 1.70322821e-10] [-2.54439229e-28 -8.60935095e-28 -1.70322821e-10] [ 2.54052491e-28 8.60839402e-28 1.70322821e-10] [-2.54383981e-28 -8.60839402e-28 -1.70322821e-10] [-1.99569354e-27 -6.77143359e-27 -1.33938217e-09] [ 1.99646702e-27 6.77105081e-27 1.33938217e-09] [-1.99608028e-27 -6.77133789e-27 -1.33938217e-09] [ 1.99581095e-27 6.77163693e-27 1.33938217e-09] [-1.99558305e-27 -6.77143359e-27 -1.33938217e-09] [ 1.99641177e-27 6.77114651e-27 1.33938217e-09] [-3.21160174e-28 -1.08856104e-27 -2.15376013e-10] [ 3.21160174e-28 1.08884812e-27 2.15376013e-10] [-3.21049678e-28 -1.08865674e-27 -2.15376013e-10] [ 3.21160174e-28 1.08884812e-27 2.15376013e-10] [-3.21049678e-28 -1.08865674e-27 -2.15376013e-10] [ 3.21160174e-28 1.08884812e-27 2.15376013e-10] [-1.74255307e-27 -5.90979010e-27 -1.16898548e-09] [ 1.74200058e-27 5.90921595e-27 1.16898548e-09] [-1.74216633e-27 -5.90988580e-27 -1.16898548e-09] [ 1.74191771e-27 5.90935949e-27 1.16898548e-09] [-1.74216633e-27 -5.90988580e-27 -1.16898548e-09] [ 1.74172434e-27 5.90950303e-27 1.16898548e-09] [-4.92957374e-28 -1.67245305e-27 -3.30814061e-10] [ 4.93067871e-28 1.67245305e-27 3.30814061e-10] [-4.93067871e-28 -1.67245305e-27 -3.30814061e-10] [ 4.93067871e-28 1.67187889e-27 3.30814061e-10] [-4.93067871e-28 -1.67187889e-27 -3.30814061e-10] [ 4.93067871e-28 1.67187889e-27 3.30814061e-10]] stress = [-8.17204241e-11 -8.17204241e-11 -8.85150767e-11 1.56871077e-26 -2.54278823e-26 -3.09512990e-26] energy per atom = -7.370514209744393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0