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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 14:55:51 -309.320453 2.134373 BFGS: 1 14:55:51 -309.096979 4.093165 BFGS: 2 14:55:51 -309.501539 0.449861 BFGS: 3 14:55:51 -309.508259 0.364284 BFGS: 4 14:55:51 -309.514122 0.200492 BFGS: 5 14:55:51 -309.515435 0.170469 BFGS: 6 14:55:51 -309.517355 0.219957 BFGS: 7 14:55:51 -309.519955 0.230534 BFGS: 8 14:55:51 -309.523875 0.202499 BFGS: 9 14:55:51 -309.527617 0.160543 BFGS: 10 14:55:52 -309.532341 0.119696 BFGS: 11 14:55:52 -309.535793 0.060176 BFGS: 12 14:55:52 -309.537113 0.055172 BFGS: 13 14:55:52 -309.538104 0.045101 BFGS: 14 14:55:52 -309.539347 0.036388 BFGS: 15 14:55:52 -309.539869 0.016908 BFGS: 16 14:55:52 -309.539962 0.006311 BFGS: 17 14:55:52 -309.539968 0.005957 BFGS: 18 14:55:52 -309.539969 0.005727 BFGS: 19 14:55:52 -309.539973 0.004977 BFGS: 20 14:55:52 -309.539980 0.003703 BFGS: 21 14:55:52 -309.539990 0.004032 BFGS: 22 14:55:52 -309.539998 0.002566 BFGS: 23 14:55:52 -309.540000 0.000804 BFGS: 24 14:55:52 -309.540000 0.000109 BFGS: 25 14:55:52 -309.540000 0.000016 BFGS: 26 14:55:52 -309.540000 0.000004 BFGS: 27 14:55:52 -309.540000 0.000001 BFGS: 28 14:55:52 -309.540000 0.000000 BFGS: 29 14:55:52 -309.540000 0.000000 Minimization converged after 29 steps. Maximum force component: 4.053741451022498e-09 eV/Angstrom Maximum stress component: 2.3829594754269346e-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 = [[3.23534839e-31 6.71504116e-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] [4.45788447e-31 8.91576893e-31 6.72619048e-01] [0.00000000e+00 4.34502663e-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] [4.68360013e-31 9.36720027e-31 7.08333333e-01] [0.00000000e+00 3.97823867e-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] [5.13503147e-31 1.02700629e-30 7.67857143e-01] [0.00000000e+00 2.99073262e-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] [5.13503147e-31 1.02700629e-30 8.03571429e-01] [0.00000000e+00 2.62394465e-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] [6.07920298e-31 1.19629305e-30 9.10714286e-01] [0.00000000e+00 1.10036389e-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] [6.45908532e-31 1.25272196e-30 9.46428571e-01] [0.00000000e+00 7.05361466e-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([[2.5222498826411464, -1.192587680884843e-19, -2.9225754146991593e-18], [-1.2611249413205732, 2.184332473059551, -7.657029011536776e-18], [-5.027343817567034e-17, -1.8104468039582124e-16, 43.24757651621048]]) forces = [[-9.62515521e-28 -3.46302583e-27 8.27240403e-10] [ 9.61631208e-28 3.46302583e-27 -8.27240403e-10] [-9.62073365e-28 -3.46302583e-27 8.27240403e-10] [ 9.61631208e-28 3.46302583e-27 -8.27240403e-10] [-9.62626061e-28 -3.46302583e-27 8.27240403e-10] [ 9.61852287e-28 3.46283437e-27 -8.27240403e-10] [ 5.93891526e-28 2.14741886e-27 -5.12605066e-10] [-5.95439074e-28 -2.14588719e-27 5.12605066e-10] [ 5.93449369e-28 2.14627011e-27 -5.12605066e-10] [-5.94333682e-28 -2.14665303e-27 5.12605066e-10] [ 5.94333682e-28 2.14703594e-27 -5.12605066e-10] [-5.93228291e-28 -2.14588719e-27 5.12605066e-10] [ 2.24868625e-28 8.02455151e-28 -1.91826023e-10] [-2.24758085e-28 -8.02263692e-28 1.91826023e-10] [ 2.24758085e-28 8.02263692e-28 -1.91826023e-10] [-2.25200242e-28 -8.02263692e-28 1.91826023e-10] [ 2.24537007e-28 8.02646611e-28 -1.91826023e-10] [-2.25531859e-28 -8.02455151e-28 1.91826023e-10] [-3.33817675e-27 -1.20166636e-26 2.87051558e-09] [ 3.33679501e-27 1.20162806e-26 -2.87051558e-09] [-3.33806621e-27 -1.20170465e-26 2.87051558e-09] [ 3.33718190e-27 1.20162806e-26 -2.87051558e-09] [-3.33839783e-27 -1.20155148e-26 2.87051558e-09] [ 3.33734770e-27 1.20160892e-26 -2.87051558e-09] [-4.71185704e-27 -1.69687808e-26 4.05374145e-09] [ 4.71235447e-27 1.69692594e-26 -4.05374145e-09] [-4.71307297e-27 -1.69683978e-26 4.05374145e-09] [ 4.71252028e-27 1.69691637e-26 -4.05374145e-09] [-4.71318351e-27 -1.69683978e-26 4.05374145e-09] [ 4.71340459e-27 1.69680149e-26 -4.05374145e-09] [ 3.28044631e-27 1.18191876e-26 -2.82318287e-09] [-3.28061212e-27 -1.18204321e-26 2.82318287e-09] [ 3.28005942e-27 1.18200492e-26 -2.82318287e-09] [-3.28135825e-27 -1.18189004e-26 2.82318287e-09] [ 3.28050158e-27 1.18192834e-26 -2.82318287e-09] [-3.28094373e-27 -1.18200492e-26 2.82318287e-09] [-2.11321743e-27 -7.60277593e-27 1.81627250e-09] [ 2.11089611e-27 7.60335031e-27 -1.81627250e-09] [-2.11299635e-27 -7.60296739e-27 1.81627250e-09] [ 2.11155935e-27 7.60258447e-27 -1.81627250e-09] [-2.11288581e-27 -7.60335031e-27 1.81627250e-09] [ 2.11233312e-27 7.60239301e-27 -1.81627250e-09]] stress = [-2.38295948e-10 -2.38295948e-10 -4.49318695e-11 -7.05295215e-27 9.83429663e-27 -1.48756614e-25] energy per atom = -7.369999999987205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0