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_ErhartAlbe_2005SiII_SiC__MO_408791041969_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 10:57:47 -309.604785 0.422095 BFGS: 1 10:57:47 -309.631965 0.258691 BFGS: 2 10:57:47 -309.642341 0.255862 BFGS: 3 10:57:48 -309.644557 0.249120 BFGS: 4 10:57:48 -309.647532 0.236049 BFGS: 5 10:57:48 -309.650243 0.217289 BFGS: 6 10:57:48 -309.657268 0.170600 BFGS: 7 10:57:48 -309.663300 0.172375 BFGS: 8 10:57:49 -309.667853 0.073243 BFGS: 9 10:57:49 -309.669671 0.053423 BFGS: 10 10:57:49 -309.671421 0.054627 BFGS: 11 10:57:49 -309.673055 0.060866 BFGS: 12 10:57:49 -309.674005 0.038444 BFGS: 13 10:57:50 -309.674168 0.007291 BFGS: 14 10:57:50 -309.674178 0.002543 BFGS: 15 10:57:50 -309.674178 0.002462 BFGS: 16 10:57:50 -309.674179 0.002403 BFGS: 17 10:57:50 -309.674180 0.002067 BFGS: 18 10:57:51 -309.674182 0.001711 BFGS: 19 10:57:51 -309.674183 0.001291 BFGS: 20 10:57:51 -309.674184 0.000441 BFGS: 21 10:57:51 -309.674184 0.000053 BFGS: 22 10:57:51 -309.674184 0.000004 BFGS: 23 10:57:52 -309.674184 0.000001 BFGS: 24 10:57:52 -309.674184 0.000000 BFGS: 25 10:57:52 -309.674184 0.000000 BFGS: 26 10:57:52 -309.674184 0.000000 Minimization converged after 26 steps. Maximum force component: 2.7612233688475447e-09 eV/Angstrom Maximum stress component: 2.5180534484478313e-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 = [[3.78209532e-31 7.56419064e-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] [4.75685696e-31 9.70925963e-31 6.72619048e-01] [0.00000000e+00 4.68528227e-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] [4.84531212e-31 9.93505637e-31 7.08333333e-01] [0.00000000e+00 3.92321828e-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] [5.04666564e-31 1.03866498e-30 7.67857143e-01] [0.00000000e+00 3.02003134e-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] [5.50001405e-31 1.09511417e-30 8.03571429e-01] [0.00000000e+00 2.79423460e-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] [6.45789524e-31 1.32091090e-30 9.10714286e-01] [0.00000000e+00 1.34066812e-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] [6.77390207e-31 1.35478041e-30 9.46428571e-01] [0.00000000e+00 6.91502503e-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([[2.5213443334109367, 2.3279684272174606e-20, 3.151270400890084e-18], [-1.2606721667054683, 2.1835482444218135, 7.759193662685566e-18], [5.4133938379244777e-17, 1.851348454201413e-16, 43.23204957873683]]) forces = [[ 4.44453664e-29 1.50480556e-28 3.51843924e-11] [-4.43883902e-29 -1.50480556e-28 -3.51843924e-11] [ 4.43883902e-29 1.50480556e-28 3.51843924e-11] [-4.44470930e-29 -1.50480556e-28 -3.51843924e-11] [ 4.43883902e-29 1.50480556e-28 3.51843924e-11] [-4.44988896e-29 -1.50384860e-28 -3.51843924e-11] [ 3.45755271e-27 1.18244342e-26 2.76122337e-09] [-3.45755271e-27 -1.18244820e-26 -2.76122337e-09] [ 3.45763558e-27 1.18244342e-26 2.76122337e-09] [-3.45760796e-27 -1.18243385e-26 -2.76122337e-09] [ 3.45762177e-27 1.18244581e-26 2.76122337e-09] [-3.45767702e-27 -1.18243385e-26 -2.76122337e-09] [-1.83875300e-28 -6.28133401e-28 -1.46690715e-10] [ 1.83702645e-28 6.27989858e-28 1.46690715e-10] [-1.83675020e-28 -6.28145363e-28 -1.46690715e-10] [ 1.83681926e-28 6.28085553e-28 1.46690715e-10] [-1.83773433e-28 -6.28181248e-28 -1.46690715e-10] [ 1.83599051e-28 6.28085553e-28 1.46690715e-10] [ 1.76926278e-27 6.05096228e-27 1.41299981e-09] [-1.76930421e-27 -6.05101013e-27 -1.41299981e-09] [ 1.76927659e-27 6.05096228e-27 1.41299981e-09] [-1.76926278e-27 -6.05105798e-27 -1.41299981e-09] [ 1.76926278e-27 6.05096228e-27 1.41299981e-09] [-1.76926278e-27 -6.05105798e-27 -1.41299981e-09] [-1.28438713e-28 -4.40668660e-28 -1.02925770e-10] [ 1.28880711e-28 4.40764356e-28 1.02925770e-10] [-1.28342026e-28 -4.40812203e-28 -1.02925770e-10] [ 1.28749493e-28 4.40872013e-28 1.02925770e-10] [-1.28493963e-28 -4.40764356e-28 -1.02925770e-10] [ 1.28604462e-28 4.40955746e-28 1.02925770e-10] [ 1.66066018e-27 5.67935892e-27 1.32622428e-09] [-1.66063255e-27 -5.67950246e-27 -1.32622428e-09] [ 1.66060493e-27 5.67935892e-27 1.32622428e-09] [-1.66074996e-27 -5.67935892e-27 -1.32622428e-09] [ 1.66064637e-27 5.67935892e-27 1.32622428e-09] [-1.66074305e-27 -5.67931107e-27 -1.32622428e-09] [ 1.18597158e-27 4.05595216e-27 9.47131938e-10] [-1.18591633e-27 -4.05604786e-27 -9.47131938e-10] [ 1.18597158e-27 4.05595216e-27 9.47131938e-10] [-1.18594395e-27 -4.05600001e-27 -9.47131938e-10] [ 1.18594395e-27 4.05595216e-27 9.47131938e-10] [-1.18584726e-27 -4.05607178e-27 -9.47131938e-10]] stress = [ 2.51805345e-11 2.51805345e-11 -4.22008196e-12 5.04182328e-28 -1.05503461e-27 3.24535636e-27] energy per atom = -7.373194853240495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0