element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 14:52:17 -220.939144 2.302678 BFGS: 1 14:52:17 -219.595880 9.803461 BFGS: 2 14:52:17 -220.989445 2.127936 BFGS: 3 14:52:17 -220.517184 5.187588 BFGS: 4 14:52:17 -221.060006 0.777327 BFGS: 5 14:52:17 -220.923141 2.897816 BFGS: 6 14:52:17 -221.072247 0.280811 BFGS: 7 14:52:17 -221.073658 0.266856 BFGS: 8 14:52:17 -221.082282 0.240807 BFGS: 9 14:52:17 -221.085422 0.185144 BFGS: 10 14:52:17 -221.091367 0.106445 BFGS: 11 14:52:17 -221.096328 0.122353 BFGS: 12 14:52:18 -221.099264 0.115486 BFGS: 13 14:52:18 -221.099884 0.039219 BFGS: 14 14:52:18 -221.099932 0.010351 BFGS: 15 14:52:18 -221.099936 0.009578 BFGS: 16 14:52:18 -221.099944 0.008590 BFGS: 17 14:52:18 -221.099959 0.016220 BFGS: 18 14:52:18 -221.099981 0.018757 BFGS: 19 14:52:18 -221.099996 0.011571 BFGS: 20 14:52:18 -221.100000 0.002983 BFGS: 21 14:52:18 -221.100000 0.000199 BFGS: 22 14:52:18 -221.100000 0.000015 BFGS: 23 14:52:18 -221.100000 0.000002 BFGS: 24 14:52:18 -221.100000 0.000000 BFGS: 25 14:52:18 -221.100000 0.000000 Minimization converged after 25 steps. Maximum force component: 1.5382461230710005e-09 eV/Angstrom Maximum stress component: 1.0942250151511973e-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'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.522249887081928, -2.2444526073401603e-19, 9.566239541730368e-18], [-1.2611249435409635, 2.1843324769053805, -9.559252951498252e-18], [-1.0401306692193783e-16, -6.814532592137339e-17, 30.891126135526292]]) forces = [[-5.18183828e-27 -3.39372905e-27 1.53824612e-09] [ 5.18029073e-27 3.39258030e-27 -1.53824612e-09] [-5.18205936e-27 -3.39258030e-27 1.53824612e-09] [ 5.18117504e-27 3.39181446e-27 -1.53824612e-09] [-5.18117504e-27 -3.39334613e-27 1.53824612e-09] [ 5.18006965e-27 3.39143154e-27 -1.53824612e-09] [ 4.55932007e-27 2.99112523e-27 -1.35487288e-09] [-4.55755144e-27 -2.99112523e-27 1.35487288e-09] [ 4.55710929e-27 2.99265691e-27 -1.35487288e-09] [-4.55755144e-27 -2.99189107e-27 1.35487288e-09] [ 4.55843576e-27 2.99189107e-27 -1.35487288e-09] [-4.55699875e-27 -2.99227399e-27 1.35487288e-09] [ 3.91328014e-28 2.57335240e-28 -1.15958946e-10] [-3.88122380e-28 -2.55037727e-28 1.15958946e-10] [ 3.90443701e-28 2.57335240e-28 -1.15958946e-10] [-3.89559388e-28 -2.54271889e-28 1.15958946e-10] [ 3.86243214e-28 2.59249834e-28 -1.15958946e-10] [-3.89559388e-28 -2.55803565e-28 1.15958946e-10] [ 4.74428559e-28 3.05819304e-28 -1.39326032e-10] [-4.71333464e-28 -3.05819304e-28 1.39326032e-10] [ 4.75312872e-28 3.05819304e-28 -1.39326032e-10] [-4.70891307e-28 -3.05819304e-28 1.39326032e-10] [ 4.74428559e-28 3.05819304e-28 -1.39326032e-10] [-4.71775620e-28 -3.04287629e-28 1.39326032e-10] [-4.14856754e-27 -2.71808371e-27 1.23248841e-09] [ 4.14746215e-27 2.72114706e-27 -1.23248841e-09] [-4.14989401e-27 -2.71731787e-27 1.23248841e-09] [ 4.14856754e-27 2.72114706e-27 -1.23248841e-09] [-4.14873335e-27 -2.71731787e-27 1.23248841e-09] [ 4.14900969e-27 2.72038122e-27 -1.23248841e-09]] stress = [ 9.97258833e-12 9.97258833e-12 -1.09422502e-10 -2.11733734e-26 3.67456473e-26 -4.30000424e-27] energy per atom = -7.369999999995964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0