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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 20:40:55 -308.464217 0.557179 BFGS: 1 20:40:55 -308.493950 0.291669 BFGS: 2 20:40:56 -308.504347 0.227257 BFGS: 3 20:40:56 -308.507328 0.216181 BFGS: 4 20:40:57 -308.508931 0.214784 BFGS: 5 20:40:57 -308.510770 0.203227 BFGS: 6 20:40:58 -308.515260 0.170233 BFGS: 7 20:40:58 -308.520683 0.153736 BFGS: 8 20:40:58 -308.524778 0.085577 BFGS: 9 20:40:59 -308.526833 0.056246 BFGS: 10 20:40:59 -308.528274 0.058965 BFGS: 11 20:40:59 -308.529920 0.067059 BFGS: 12 20:41:00 -308.531458 0.054285 BFGS: 13 20:41:00 -308.531903 0.012856 BFGS: 14 20:41:01 -308.531940 0.007717 BFGS: 15 20:41:01 -308.531942 0.007572 BFGS: 16 20:41:01 -308.531946 0.007237 BFGS: 17 20:41:02 -308.531956 0.006131 BFGS: 18 20:41:02 -308.531972 0.006116 BFGS: 19 20:41:02 -308.531988 0.005019 BFGS: 20 20:41:03 -308.531995 0.001971 BFGS: 21 20:41:03 -308.531996 0.000263 BFGS: 22 20:41:04 -308.531996 0.000027 BFGS: 23 20:41:04 -308.531996 0.000002 BFGS: 24 20:41:04 -308.531996 0.000000 BFGS: 25 20:41:05 -308.531996 0.000000 Minimization converged after 25 steps. Maximum force component: 2.0133435515914793e-09 eV/Angstrom Maximum stress component: 8.9113039416121e-11 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 = [[1.14478306e-31 5.41717162e-31 5.17857142e-01] [0.00000000e+00 1.01663372e-16 4.82142858e-01] [6.66666667e-01 3.33333333e-01 8.51190475e-01] [6.66666667e-01 3.33333333e-01 8.15476191e-01] [3.33333333e-01 6.66666667e-01 1.84523809e-01] [3.33333333e-01 6.66666667e-01 1.48809525e-01] [2.82954637e-31 7.22289550e-31 6.72619047e-01] [0.00000000e+00 3.16001678e-31 3.27380953e-01] [6.66666667e-01 3.33333333e-01 5.95238081e-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] [3.67192803e-31 8.12575743e-31 7.08333331e-01] [0.00000000e+00 4.06287872e-31 2.91666669e-01] [6.66666667e-01 3.33333333e-01 4.16666646e-02] [6.66666667e-01 3.33333333e-01 6.25000002e-01] [3.33333333e-01 6.66666667e-01 3.74999998e-01] [3.33333333e-01 6.66666667e-01 9.58333335e-01] [4.06287872e-31 8.12575743e-31 7.67857146e-01] [0.00000000e+00 2.48287033e-31 2.32142854e-01] [6.66666667e-01 3.33333333e-01 1.01190479e-01] [6.66666667e-01 3.33333333e-01 5.65476187e-01] [3.33333333e-01 6.66666667e-01 4.34523813e-01] [3.33333333e-01 6.66666667e-01 8.98809521e-01] [2.76906609e-31 6.32003356e-31 8.03571430e-01] [0.00000000e+00 3.61144775e-31 1.96428570e-01] [6.66666667e-01 3.33333333e-01 1.36904763e-01] [6.66666667e-01 3.33333333e-01 5.29761904e-01] [3.33333333e-01 6.66666667e-01 4.70238096e-01] [3.33333333e-01 6.66666667e-01 8.63095237e-01] [2.89002666e-31 8.12575743e-31 9.10714285e-01] [0.00000000e+00 6.77146453e-32 8.92857146e-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] [2.10812528e-31 8.12575743e-31 9.46428571e-01] [0.00000000e+00 5.07859840e-32 5.35714293e-02] [6.66666667e-01 3.33333333e-01 2.79761904e-01] [6.66666667e-01 3.33333333e-01 3.86904763e-01] [3.33333333e-01 6.66666667e-01 6.13095237e-01] [3.33333333e-01 6.66666667e-01 7.20238096e-01]] cellpar = Cell([[2.5222519485397363, -1.5539177775862583e-19, 2.579096281092305e-17], [-1.2611259742698682, 2.1843342621802133, 6.294843581842591e-17], [4.431878614710904e-16, 1.5046551722037785e-15, 43.24761490675655]]) forces = [[-1.99011447e-26 -6.75653655e-26 -1.94200863e-09] [ 1.99015316e-26 6.75656526e-26 1.94200863e-09] [-1.99012604e-26 -6.75652697e-26 -1.94200863e-09] [ 1.99015868e-26 6.75653655e-26 1.94200863e-09] [-1.99010894e-26 -6.75652697e-26 -1.94200863e-09] [ 1.99018079e-26 6.75654612e-26 1.94200863e-09] [-1.69525555e-27 -5.75114325e-27 -1.65317611e-10] [ 1.69500684e-27 5.75109539e-27 1.65317611e-10] [-1.69528319e-27 -5.75109539e-27 -1.65317611e-10] [ 1.69525555e-27 5.75095179e-27 1.65317611e-10] [-1.69500684e-27 -5.75128685e-27 -1.65317611e-10] [ 1.69522792e-27 5.75090393e-27 1.65317611e-10] [-2.06326598e-26 -7.00471283e-26 -2.01334355e-09] [ 2.06319966e-26 7.00477026e-26 2.01334355e-09] [-2.06324940e-26 -7.00474154e-26 -2.01334355e-09] [ 2.06318031e-26 7.00478941e-26 2.01334355e-09] [-2.06328809e-26 -7.00471283e-26 -2.01334355e-09] [ 2.06319966e-26 7.00478941e-26 2.01334355e-09] [-1.97522482e-26 -6.70610764e-26 -1.92750582e-09] [ 1.97527456e-26 6.70611721e-26 1.92750582e-09] [-1.97523034e-26 -6.70611721e-26 -1.92750582e-09] [ 1.97522758e-26 6.70614593e-26 1.92750582e-09] [-1.97524693e-26 -6.70612678e-26 -1.92750582e-09] [ 1.97523587e-26 6.70614593e-26 1.92750582e-09] [-1.27939304e-26 -4.34377377e-26 -1.24850826e-09] [ 1.27943173e-26 4.34376419e-26 1.24850826e-09] [-1.27940409e-26 -4.34378334e-26 -1.24850826e-09] [ 1.27941514e-26 4.34377377e-26 1.24850826e-09] [-1.27937646e-26 -4.34378334e-26 -1.24850826e-09] [ 1.27946964e-26 4.34376419e-26 1.24850826e-09] [-1.13985045e-26 -3.86982885e-26 -1.11228444e-09] [ 1.13980624e-26 3.86984800e-26 1.11228444e-09] [-1.13979518e-26 -3.86982885e-26 -1.11228444e-09] [ 1.13983249e-26 3.86980013e-26 1.11228444e-09] [-1.13986703e-26 -3.86983843e-26 -1.11228444e-09] [ 1.13978966e-26 3.86985757e-26 1.11228444e-09] [-1.15187508e-26 -3.91070082e-26 -1.12402383e-09] [ 1.15193588e-26 3.91063381e-26 1.12402383e-09] [-1.15184744e-26 -3.91065296e-26 -1.12402383e-09] [ 1.15193588e-26 3.91062424e-26 1.12402383e-09] [-1.15186679e-26 -3.91064339e-26 -1.12402383e-09] [ 1.15188613e-26 3.91068168e-26 1.12402383e-09]] stress = [-8.91130394e-11 -8.91130394e-11 1.94527709e-12 7.91964099e-28 4.77463023e-27 -4.91745967e-27] energy per atom = -7.345999914333062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0