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 14:54:02 -309.381908 2.248544 BFGS: 1 14:54:02 -308.108541 9.426773 BFGS: 2 14:54:02 -309.449181 1.703648 BFGS: 3 14:54:03 -308.886036 5.851383 BFGS: 4 14:54:03 -309.499533 0.898059 BFGS: 5 14:54:03 -309.433319 2.167232 BFGS: 6 14:54:03 -309.513364 0.304861 BFGS: 7 14:54:04 -309.471161 1.241266 BFGS: 8 14:54:04 -309.516622 0.215467 BFGS: 9 14:54:04 -309.517429 0.211027 BFGS: 10 14:54:04 -309.526288 0.154464 BFGS: 11 14:54:05 -309.530803 0.103287 BFGS: 12 14:54:05 -309.532860 0.077288 BFGS: 13 14:54:05 -309.535053 0.057490 BFGS: 14 14:54:05 -309.537285 0.091522 BFGS: 15 14:54:06 -309.539001 0.077294 BFGS: 16 14:54:06 -309.539768 0.034290 BFGS: 17 14:54:06 -309.539916 0.009017 BFGS: 18 14:54:06 -309.539929 0.008582 BFGS: 19 14:54:06 -309.539932 0.008379 BFGS: 20 14:54:07 -309.539940 0.007724 BFGS: 21 14:54:07 -309.539954 0.006242 BFGS: 22 14:54:07 -309.539976 0.006296 BFGS: 23 14:54:07 -309.539993 0.004213 BFGS: 24 14:54:08 -309.539999 0.001234 BFGS: 25 14:54:08 -309.540000 0.000124 BFGS: 26 14:54:08 -309.540000 0.000012 BFGS: 27 14:54:08 -309.540000 0.000005 BFGS: 28 14:54:08 -309.540000 0.000001 BFGS: 29 14:54:09 -309.540000 0.000000 BFGS: 30 14:54:09 -309.540000 0.000000 Minimization converged after 30 steps. Maximum force component: 2.79494412798916e-09 eV/Angstrom Maximum stress component: 3.650485682353398e-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 = [[2.12216152e-31 5.41717605e-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] [6.39455357e-31 1.08343521e-30 6.72619048e-01] [0.00000000e+00 5.86860739e-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] [6.32003872e-31 1.26400774e-30 7.08333333e-01] [0.00000000e+00 4.06288204e-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] [9.94552393e-31 1.71543908e-30 7.67857143e-01] [0.00000000e+00 3.61145070e-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] [6.96694557e-31 1.35429401e-30 8.03571429e-01] [0.00000000e+00 3.38573503e-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] [8.12576407e-31 1.62515281e-30 9.10714286e-01] [0.00000000e+00 1.46715185e-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] [4.63527404e-31 1.08343521e-30 9.46428571e-01] [0.00000000e+00 9.02862675e-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, -5.730678911677014e-20, 3.164145933965058e-17], [-1.2611249435349732, 2.184332476895006, 7.302894259243871e-17], [5.437094750081105e-16, 1.7626924212539605e-15, 43.24757658754043]]) forces = [[-2.36183905e-28 -7.53370536e-28 -1.85402804e-11] [ 2.36239175e-28 7.54040643e-28 1.85402804e-11] [-2.34857435e-28 -7.54902211e-28 -1.85402804e-11] [ 2.35299592e-28 7.54902211e-28 1.85402804e-11] [-2.36073366e-28 -7.54327832e-28 -1.85402804e-11] [ 2.35023244e-28 7.54902211e-28 1.85402804e-11] [ 3.51407514e-26 1.13915298e-25 2.79494413e-09] [-3.51382090e-26 -1.13916256e-25 -2.79494413e-09] [ 3.51395355e-26 1.13916064e-25 2.79494413e-09] [-3.51389828e-26 -1.13915298e-25 -2.79494413e-09] [ 3.51407514e-26 1.13915681e-25 2.79494413e-09] [-3.51396460e-26 -1.13915298e-25 -2.79494413e-09] [-2.80240711e-26 -9.08456742e-26 -2.22891083e-09] [ 2.80241263e-26 9.08455785e-26 2.22891083e-09] [-2.80241263e-26 -9.08455785e-26 -2.22891083e-09] [ 2.80241263e-26 9.08455785e-26 2.22891083e-09] [-2.80232973e-26 -9.08463443e-26 -2.22891083e-09] [ 2.80243474e-26 9.08451956e-26 2.22891083e-09] [-1.03631640e-26 -3.35974504e-26 -8.24321278e-10] [ 1.03629429e-26 3.35985991e-26 8.24321278e-10] [-1.03638272e-26 -3.35970675e-26 -8.24321278e-10] [ 1.03616164e-26 3.35978333e-26 8.24321278e-10] [-1.03630534e-26 -3.35970675e-26 -8.24321278e-10] [ 1.03620586e-26 3.35985991e-26 8.24321278e-10] [-1.72263567e-26 -5.58481804e-26 -1.37021372e-09] [ 1.72234827e-26 5.58489463e-26 1.37021372e-09] [-1.72257350e-26 -5.58481804e-26 -1.37021372e-09] [ 1.72245881e-26 5.58481804e-26 1.37021372e-09] [-1.72258593e-26 -5.58480847e-26 -1.37021372e-09] [ 1.72231511e-26 5.58497121e-26 1.37021372e-09] [ 1.08414393e-26 3.51426070e-26 8.62241019e-10] [-1.08401129e-26 -3.51433729e-26 -8.62241019e-10] [ 1.08401129e-26 3.51433729e-26 8.62241019e-10] [-1.08404445e-26 -3.51441387e-26 -8.62241019e-10] [ 1.08408314e-26 3.51433729e-26 8.62241019e-10] [-1.08391180e-26 -3.51443302e-26 -8.62241019e-10] [-3.41654580e-26 -1.10752705e-25 -2.71735005e-09] [ 3.41665634e-26 1.10751939e-25 2.71735005e-09] [-3.41665634e-26 -1.10751939e-25 -2.71735005e-09] [ 3.41682215e-26 1.10751173e-25 2.71735005e-09] [-3.41670056e-26 -1.10751939e-25 -2.71735005e-09] [ 3.41674477e-26 1.10751173e-25 2.71735005e-09]] stress = [-1.12631266e-10 -1.12631266e-10 -3.65048568e-10 5.35575852e-25 -8.87979181e-25 1.76699805e-26] energy per atom = -7.369999999995962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0