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_1994_SiC__MO_794973922560_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 14:58:08 -313.749014 0.495908 BFGS: 1 14:58:08 -313.774908 0.322375 BFGS: 2 14:58:08 -313.787720 0.331335 BFGS: 3 14:58:08 -313.793480 0.316555 BFGS: 4 14:58:08 -313.799035 0.309217 BFGS: 5 14:58:09 -313.807192 0.281389 BFGS: 6 14:58:09 -313.820482 0.232533 BFGS: 7 14:58:09 -313.833309 0.259111 BFGS: 8 14:58:09 -313.845469 0.215720 BFGS: 9 14:58:09 -313.855296 0.170380 BFGS: 10 14:58:09 -313.860281 0.076048 BFGS: 11 14:58:09 -313.861290 0.059266 BFGS: 12 14:58:09 -313.862773 0.057287 BFGS: 13 14:58:09 -313.864213 0.046145 BFGS: 14 14:58:09 -313.864694 0.025894 BFGS: 15 14:58:09 -313.864824 0.019426 BFGS: 16 14:58:09 -313.864850 0.020240 BFGS: 17 14:58:09 -313.864899 0.020641 BFGS: 18 14:58:09 -313.865002 0.019764 BFGS: 19 14:58:09 -313.865187 0.021457 BFGS: 20 14:58:09 -313.865392 0.018971 BFGS: 21 14:58:09 -313.865497 0.008297 BFGS: 22 14:58:09 -313.865516 0.001319 BFGS: 23 14:58:09 -313.865517 0.000095 BFGS: 24 14:58:09 -313.865517 0.000010 BFGS: 25 14:58:09 -313.865517 0.000000 BFGS: 26 14:58:09 -313.865517 0.000000 BFGS: 27 14:58:09 -313.865517 0.000000 BFGS: 28 14:58:09 -313.865517 0.000000 Minimization converged after 28 steps. Maximum force component: 3.8146449180855024e-09 eV/Angstrom Maximum stress component: 5.2814705846549207e-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 = [[3.49396026e-31 6.79185652e-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] [5.07872679e-31 9.96138956e-31 6.72619048e-01] [0.00000000e+00 3.62232348e-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] [4.98069478e-31 9.96138956e-31 7.08333333e-01] [0.00000000e+00 3.62232348e-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] [5.88627565e-31 1.17725513e-30 7.67857143e-01] [0.00000000e+00 3.39592826e-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] [4.81496198e-31 1.04141800e-30 8.03571429e-01] [0.00000000e+00 2.15075456e-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] [6.37643567e-31 1.17725513e-30 9.10714286e-01] [0.00000000e+00 1.07537728e-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] [6.60283089e-31 1.22253417e-30 9.46428571e-01] [0.00000000e+00 6.79185652e-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([[2.5146790938081356, 1.1549047733087123e-18, 1.2297395163059578e-17], [-1.2573395469040678, 2.177775977603476, 3.12819432808421e-17], [2.1146524037945965e-16, 7.431346924043968e-16, 43.117764526794126]]) forces = [[-1.87086301e-26 -6.57452161e-26 -3.81464492e-09] [ 1.87084097e-26 6.57454070e-26 3.81464492e-09] [-1.87087403e-26 -6.57452161e-26 -3.81464492e-09] [ 1.87084097e-26 6.57454070e-26 3.81464492e-09] [-1.87087403e-26 -6.57452161e-26 -3.81464492e-09] [ 1.87084097e-26 6.57454070e-26 3.81464492e-09] [ 2.25076282e-29 7.90966842e-29 4.58930560e-12] [-2.25076282e-29 -7.90966842e-29 -4.58930560e-12] [ 2.25076282e-29 7.90966842e-29 4.58930560e-12] [-2.25076282e-29 -7.90966842e-29 -4.58930560e-12] [ 2.25076282e-29 7.90966842e-29 4.58930560e-12] [-2.25076282e-29 -7.90966842e-29 -4.58930560e-12] [-1.11821986e-26 -3.92972999e-26 -2.28008973e-09] [ 1.11822813e-26 3.92975385e-26 2.28008973e-09] [-1.11821711e-26 -3.92973476e-26 -2.28008973e-09] [ 1.11821160e-26 3.92978248e-26 2.28008973e-09] [-1.11819507e-26 -3.92973476e-26 -2.28008973e-09] [ 1.11821711e-26 3.92977294e-26 2.28008973e-09] [-1.15840496e-26 -4.07088612e-26 -2.36198782e-09] [ 1.15840496e-26 4.07088612e-26 2.36198782e-09] [-1.15840496e-26 -4.07088612e-26 -2.36198782e-09] [ 1.15840496e-26 4.07088612e-26 2.36198782e-09] [-1.15840496e-26 -4.07088612e-26 -2.36198782e-09] [ 1.15840496e-26 4.07088612e-26 2.36198782e-09] [-9.37448936e-27 -3.29441841e-26 -1.91148094e-09] [ 9.37465467e-27 3.29440886e-26 1.91148094e-09] [-9.37457202e-27 -3.29440409e-26 -1.91148094e-09] [ 9.37548123e-27 3.29438023e-26 1.91148094e-09] [-9.37448936e-27 -3.29441841e-26 -1.91148094e-09] [ 9.37448936e-27 3.29441841e-26 1.91148094e-09] [-1.01308912e-26 -3.56023441e-26 -2.06571128e-09] [ 1.01306983e-26 3.56027736e-26 2.06571128e-09] [-1.01310290e-26 -3.56024873e-26 -2.06571128e-09] [ 1.01311116e-26 3.56027259e-26 2.06571128e-09] [-1.01310565e-26 -3.56024395e-26 -2.06571128e-09] [ 1.01310565e-26 3.56026304e-26 2.06571128e-09] [-7.87812831e-27 -2.76854506e-26 -1.60635044e-09] [ 7.87840383e-27 2.76855460e-26 1.60635044e-09] [-7.87818341e-27 -2.76855460e-26 -1.60635044e-09] [ 7.87807320e-27 2.76855460e-26 1.60635044e-09] [-7.87823851e-27 -2.76856414e-26 -1.60635044e-09] [ 7.87785279e-27 2.76857369e-26 1.60635044e-09]] stress = [ 1.06237944e-11 1.06237944e-11 5.28147058e-11 -3.01977371e-26 5.01042870e-26 -3.98742785e-27] energy per atom = -7.472988510456348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0