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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 15:45:37 -220.869364 2.2094 BFGS: 1 15:45:37 -220.607329 4.3967 BFGS: 2 15:45:37 -221.057754 0.5125 BFGS: 3 15:45:37 -221.064514 0.4782 BFGS: 4 15:45:37 -221.071896 0.2306 BFGS: 5 15:45:37 -221.073579 0.2410 BFGS: 6 15:45:37 -221.078435 0.2834 BFGS: 7 15:45:37 -221.083829 0.2369 BFGS: 8 15:45:37 -221.088764 0.1917 BFGS: 9 15:45:37 -221.093173 0.1056 BFGS: 10 15:45:38 -221.096422 0.1783 BFGS: 11 15:45:38 -221.099107 0.1420 BFGS: 12 15:45:38 -221.099850 0.0511 BFGS: 13 15:45:38 -221.099954 0.0074 BFGS: 14 15:45:38 -221.099961 0.0078 BFGS: 15 15:45:38 -221.099964 0.0075 BFGS: 16 15:45:38 -221.099969 0.0066 BFGS: 17 15:45:38 -221.099978 0.0058 BFGS: 18 15:45:38 -221.099990 0.0068 BFGS: 19 15:45:38 -221.099998 0.0041 BFGS: 20 15:45:38 -221.100000 0.0010 BFGS: 21 15:45:38 -221.100000 0.0001 BFGS: 22 15:45:38 -221.100000 0.0000 BFGS: 23 15:45:38 -221.100000 0.0000 BFGS: 24 15:45:38 -221.100000 0.0000 BFGS: 25 15:45:38 -221.100000 0.0000 BFGS: 26 15:45:38 -221.100000 0.0000 Minimization converged after 26 steps. Maximum force component: 2.8932635425203234e-09 eV/Angstrom Maximum stress component: 1.52063186298254e-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([[2.5222498827063426, -1.1346229523148727e-19, 9.436005213475946e-18], [-1.2611249413531709, 2.1843324731160143, -9.429021525153794e-18], [-1.0563203593678049e-16, -6.721055833182405e-17, 30.891126082292054]]) forces = [[-1.13963536e-27 -7.23506637e-28 3.32888059e-10] [ 1.13941428e-27 7.23506637e-28 -3.32888059e-10] [-1.13952482e-27 -7.23698096e-28 3.32888059e-10] [ 1.13963536e-27 7.23506637e-28 -3.32888059e-10] [-1.13952482e-27 -7.23506637e-28 3.32888059e-10] [ 1.13886159e-27 7.23889555e-28 -3.32888059e-10] [-7.10443102e-27 -4.52301709e-27 2.07824029e-09] [ 7.10498372e-27 4.52225126e-27 -2.07824029e-09] [-7.10454156e-27 -4.52225126e-27 2.07824029e-09] [ 7.10476264e-27 4.52244271e-27 -2.07824029e-09] [-7.10476264e-27 -4.52244271e-27 2.07824029e-09] [ 7.10396814e-27 4.52259828e-27 -2.07824029e-09] [-7.59512760e-28 -4.82411642e-28 2.21724670e-10] [ 7.58186291e-28 4.82028723e-28 -2.21724670e-10] [-7.59512760e-28 -4.82411642e-28 2.21724670e-10] [ 7.59070604e-28 4.81645805e-28 -2.21724670e-10] [-7.59070604e-28 -4.81645805e-28 2.21724670e-10] [ 7.59070604e-28 4.81645805e-28 -2.21724670e-10] [ 9.89344352e-27 6.29398506e-27 -2.89326354e-09] [-9.89387186e-27 -6.29470303e-27 2.89326354e-09] [ 9.89388568e-27 6.29417652e-27 -2.89326354e-09] [-9.89482526e-27 -6.29436798e-27 2.89326354e-09] [ 9.89438310e-27 6.29417652e-27 -2.89326354e-09] [-9.89526742e-27 -6.29417652e-27 2.89326354e-09] [-4.86557289e-27 -3.09745032e-27 1.42337733e-09] [ 4.86546235e-27 3.09792897e-27 -1.42337733e-09] [-4.86568343e-27 -3.09764178e-27 1.42337733e-09] [ 4.86446750e-27 3.09859908e-27 -1.42337733e-09] [-4.86546235e-27 -3.09764178e-27 1.42337733e-09] [ 4.86502019e-27 3.09840762e-27 -1.42337733e-09]] stress = [-6.61855543e-11 -6.61855543e-11 -1.52063186e-10 -3.00590886e-26 5.15889538e-26 1.29581287e-26] energy per atom = -7.369999999987207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0