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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 15:56:51 -309.381908 2.248544 BFGS: 1 15:56:51 -308.108541 9.426773 BFGS: 2 15:56:51 -309.449181 1.703648 BFGS: 3 15:56:51 -308.886036 5.851383 BFGS: 4 15:56:51 -309.499533 0.898059 BFGS: 5 15:56:51 -309.433319 2.167232 BFGS: 6 15:56:52 -309.513364 0.304861 BFGS: 7 15:56:52 -309.471161 1.241266 BFGS: 8 15:56:52 -309.516622 0.215467 BFGS: 9 15:56:52 -309.517429 0.211027 BFGS: 10 15:56:52 -309.526288 0.154464 BFGS: 11 15:56:52 -309.530803 0.103287 BFGS: 12 15:56:53 -309.532860 0.077288 BFGS: 13 15:56:53 -309.535053 0.057490 BFGS: 14 15:56:53 -309.537285 0.091522 BFGS: 15 15:56:54 -309.539001 0.077294 BFGS: 16 15:56:54 -309.539768 0.034290 BFGS: 17 15:56:55 -309.539916 0.009017 BFGS: 18 15:56:55 -309.539929 0.008582 BFGS: 19 15:56:55 -309.539932 0.008379 BFGS: 20 15:56:55 -309.539940 0.007724 BFGS: 21 15:56:56 -309.539954 0.006242 BFGS: 22 15:56:56 -309.539976 0.006296 BFGS: 23 15:56:56 -309.539993 0.004213 BFGS: 24 15:56:56 -309.539999 0.001234 BFGS: 25 15:56:56 -309.540000 0.000124 BFGS: 26 15:56:57 -309.540000 0.000012 BFGS: 27 15:56:57 -309.540000 0.000005 BFGS: 28 15:56:57 -309.540000 0.000001 BFGS: 29 15:56:57 -309.540000 0.000000 BFGS: 30 15:56:57 -309.540000 0.000000 Minimization converged after 30 steps. Maximum force component: 2.795282523967066e-09 eV/Angstrom Maximum stress component: 3.6503495266401354e-10 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 = [[5.16122022e-31 9.93148942e-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] [5.80812706e-31 1.08343521e-30 6.72619048e-01] [0.00000000e+00 4.96574471e-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] [8.59122992e-31 1.44458028e-30 7.08333333e-01] [0.00000000e+00 3.61145070e-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] [1.05179159e-30 1.98629788e-30 7.67857143e-01] [0.00000000e+00 4.74002904e-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] [8.59122992e-31 1.44458028e-30 8.03571429e-01] [0.00000000e+00 4.28859771e-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] [8.00480341e-31 1.44458028e-30 9.10714286e-01] [0.00000000e+00 1.69286752e-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] [8.39575442e-31 1.44458028e-30 9.46428571e-01] [0.00000000e+00 7.90004841e-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([[2.5222498870699464, -1.1666086489683082e-19, 3.164145931314695e-17], [-1.2611249435349732, 2.184332476895005, 7.302894253143454e-17], [5.437094745526615e-16, 1.7626924197807513e-15, 43.24757658754043]]) forces = [[-2.28829513e-28 -7.47789786e-28 -1.82718285e-11] [ 2.27724121e-28 7.48938543e-28 1.82718285e-11] [-2.26839808e-28 -7.47789786e-28 -1.82718285e-11] [ 2.28829513e-28 7.47789786e-28 1.82718285e-11] [-2.28608434e-28 -7.45875192e-28 -1.82718285e-11] [ 2.26839808e-28 7.47789786e-28 1.82718285e-11] [ 3.51450057e-26 1.13926027e-25 2.79528252e-09] [-3.51405841e-26 -1.13929857e-25 -2.79528252e-09] [ 3.51436792e-26 1.13932154e-25 2.79528252e-09] [-3.51414684e-26 -1.13932154e-25 -2.79528252e-09] [ 3.51405841e-26 1.13932920e-25 2.79528252e-09] [-3.51392577e-26 -1.13930622e-25 -2.79528252e-09] [-2.80281728e-26 -9.08646273e-26 -2.22930304e-09] [ 2.80281728e-26 9.08592665e-26 2.22930304e-09] [-2.80281728e-26 -9.08653932e-26 -2.22930304e-09] [ 2.80278412e-26 9.08607981e-26 2.22930304e-09] [-2.80265700e-26 -9.08653932e-26 -2.22930304e-09] [ 2.80290571e-26 9.08592665e-26 2.22930304e-09] [-1.03640301e-26 -3.35875928e-26 -8.24126397e-10] [ 1.03600507e-26 3.35883586e-26 8.24126397e-10] [-1.03618193e-26 -3.35914220e-26 -8.24126397e-10] [ 1.03591664e-26 3.35914220e-26 8.24126397e-10] [-1.03597329e-26 -3.35898903e-26 -8.24126397e-10] [ 1.03591664e-26 3.35914220e-26 8.24126397e-10] [-1.72290433e-26 -5.58445585e-26 -1.37018123e-09] [ 1.72279379e-26 5.58457073e-26 1.37018123e-09] [-1.72235716e-26 -5.58460902e-26 -1.37018123e-09] [ 1.72272747e-26 5.58476219e-26 1.37018123e-09] [-1.72250639e-26 -5.58460902e-26 -1.37018123e-09] [ 1.72274958e-26 5.58476219e-26 1.37018123e-09] [ 1.08443213e-26 3.51661476e-26 8.62734032e-10] [-1.08401208e-26 -3.51680622e-26 -8.62734032e-10] [ 1.08454267e-26 3.51649988e-26 8.62734032e-10] [-1.08401761e-26 -3.51680622e-26 -8.62734032e-10] [ 1.08420000e-26 3.51665305e-26 8.62734032e-10] [-1.08396787e-26 -3.51688280e-26 -8.62734032e-10] [-3.41739068e-26 -1.10773213e-25 -2.71788140e-09] [ 3.41745700e-26 1.10774362e-25 2.71788140e-09] [-3.41761176e-26 -1.10771299e-25 -2.71788140e-09] [ 3.41770019e-26 1.10772830e-25 2.71788140e-09] [-3.41749017e-26 -1.10774362e-25 -2.71788140e-09] [ 3.41783284e-26 1.10771682e-25 2.71788140e-09]] stress = [-1.12640280e-10 -1.12640280e-10 -3.65034953e-10 5.35556414e-25 -8.87945894e-25 -9.23781217e-26] energy per atom = -7.369999999995969 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0