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 22:15:01 -309.320453 2.134373 BFGS: 1 22:15:01 -309.096979 4.093165 BFGS: 2 22:15:01 -309.501539 0.449861 BFGS: 3 22:15:01 -309.508259 0.364284 BFGS: 4 22:15:02 -309.514122 0.200492 BFGS: 5 22:15:02 -309.515435 0.170469 BFGS: 6 22:15:02 -309.517355 0.219957 BFGS: 7 22:15:02 -309.519955 0.230534 BFGS: 8 22:15:03 -309.523875 0.202499 BFGS: 9 22:15:03 -309.527617 0.160543 BFGS: 10 22:15:03 -309.532341 0.119696 BFGS: 11 22:15:03 -309.535793 0.060176 BFGS: 12 22:15:04 -309.537113 0.055172 BFGS: 13 22:15:04 -309.538104 0.045101 BFGS: 14 22:15:04 -309.539347 0.036388 BFGS: 15 22:15:04 -309.539869 0.016908 BFGS: 16 22:15:04 -309.539962 0.006311 BFGS: 17 22:15:05 -309.539968 0.005957 BFGS: 18 22:15:05 -309.539969 0.005727 BFGS: 19 22:15:05 -309.539973 0.004977 BFGS: 20 22:15:05 -309.539980 0.003703 BFGS: 21 22:15:06 -309.539990 0.004032 BFGS: 22 22:15:06 -309.539998 0.002566 BFGS: 23 22:15:06 -309.540000 0.000804 BFGS: 24 22:15:06 -309.540000 0.000109 BFGS: 25 22:15:06 -309.540000 0.000016 BFGS: 26 22:15:07 -309.540000 0.000004 BFGS: 27 22:15:07 -309.540000 0.000001 BFGS: 28 22:15:07 -309.540000 0.000000 BFGS: 29 22:15:07 -309.540000 0.000000 Minimization converged after 29 steps. Maximum force component: 4.053868773075862e-09 eV/Angstrom Maximum stress component: 2.38300830606389e-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 = [[3.44884684e-31 7.16647249e-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] [4.66092001e-31 9.02862677e-31 6.72619048e-01] [0.00000000e+00 4.57074230e-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] [4.73071470e-31 9.70577377e-31 7.08333333e-01] [0.00000000e+00 3.89359529e-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] [5.21589483e-31 1.03829208e-30 7.67857143e-01] [0.00000000e+00 3.24466274e-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] [5.25720366e-31 1.02700629e-30 8.03571429e-01] [0.00000000e+00 2.79323141e-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] [6.61905772e-31 1.30915088e-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] [6.69060672e-31 1.34300823e-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([[2.522249882641147, 4.630284555378062e-20, -2.9225986769209935e-18], [-1.2611249413205734, 2.1843324730595515, -7.657089957619202e-18], [-5.0273838326807464e-17, -1.8104612141999562e-16, 43.24757651621048]]) forces = [[-9.63241640e-28 -3.46227983e-27 8.27192823e-10] [ 9.62025709e-28 3.46208837e-27 -8.27192823e-10] [-9.63352179e-28 -3.46208837e-27 8.27192823e-10] [ 9.61804631e-28 3.46208837e-27 -8.27192823e-10] [-9.63241640e-28 -3.46227983e-27 8.27192823e-10] [ 9.62025709e-28 3.46208837e-27 -8.27192823e-10] [ 5.96701790e-28 2.14527468e-27 -5.12546143e-10] [-5.96950503e-28 -2.14465244e-27 5.12546143e-10] [ 5.96259633e-28 2.14527468e-27 -5.12546143e-10] [-5.96259633e-28 -2.14450884e-27 5.12546143e-10] [ 5.96591251e-28 2.14508322e-27 -5.12546143e-10] [-5.96646520e-28 -2.14517895e-27 5.12546143e-10] [ 2.22812869e-28 8.02806819e-28 -1.91862766e-10] [-2.23033947e-28 -8.03285468e-28 1.91862766e-10] [ 2.22909590e-28 8.02711090e-28 -1.91862766e-10] [-2.24139338e-28 -8.02806819e-28 1.91862766e-10] [ 2.22868138e-28 8.02711090e-28 -1.91862766e-10] [-2.24194608e-28 -8.02902549e-28 1.91862766e-10] [-3.33602617e-27 -1.20164671e-26 2.87035435e-09] [ 3.33558402e-27 1.20172330e-26 -2.87035435e-09] [-3.33469970e-27 -1.20172330e-26 2.87035435e-09] [ 3.33580509e-27 1.20168501e-26 -2.87035435e-09] [-3.33525240e-27 -1.20170415e-26 2.87035435e-09] [ 3.33514186e-27 1.20174244e-26 -2.87035435e-09] [-4.71270579e-27 -1.69702147e-26 4.05386877e-09] [ 4.71364538e-27 1.69705019e-26 -4.05386877e-09] [-4.71242945e-27 -1.69703104e-26 4.05386877e-09] [ 4.71359011e-27 1.69702147e-26 -4.05386877e-09] [-4.71314795e-27 -1.69702147e-26 4.05386877e-09] [ 4.71414280e-27 1.69700232e-26 -4.05386877e-09] [ 3.28146789e-27 1.18172205e-26 -2.82285058e-09] [-3.28290490e-27 -1.18176034e-26 2.82285058e-09] [ 3.28146789e-27 1.18172205e-26 -2.82285058e-09] [-3.27969926e-27 -1.18187522e-26 2.82285058e-09] [ 3.28080466e-27 1.18160718e-26 -2.82285058e-09] [-3.27958873e-27 -1.18185607e-26 2.82285058e-09] [-2.11125763e-27 -7.60189153e-27 1.81591529e-09] [ 2.11123000e-27 7.60134109e-27 -1.81591529e-09] [-2.11135435e-27 -7.60191546e-27 1.81591529e-09] [ 2.11105037e-27 7.60172400e-27 -1.81591529e-09] [-2.11138199e-27 -7.60191546e-27 1.81591529e-09] [ 2.11138199e-27 7.60114963e-27 -1.81591529e-09]] stress = [-2.38300831e-10 -2.38300831e-10 -4.49179651e-11 -7.05115815e-27 9.83123370e-27 1.20255631e-26] energy per atom = -7.3699999999872094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0