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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 11:01:36 -220.869364 2.209419 BFGS: 1 11:01:36 -220.607329 4.396708 BFGS: 2 11:01:36 -221.057754 0.512457 BFGS: 3 11:01:37 -221.064514 0.478229 BFGS: 4 11:01:37 -221.071896 0.230560 BFGS: 5 11:01:37 -221.073579 0.241013 BFGS: 6 11:01:38 -221.078435 0.283407 BFGS: 7 11:01:38 -221.083829 0.236929 BFGS: 8 11:01:38 -221.088764 0.191707 BFGS: 9 11:01:38 -221.093173 0.105639 BFGS: 10 11:01:39 -221.096422 0.178340 BFGS: 11 11:01:39 -221.099107 0.142001 BFGS: 12 11:01:39 -221.099850 0.051061 BFGS: 13 11:01:40 -221.099954 0.007374 BFGS: 14 11:01:40 -221.099961 0.007769 BFGS: 15 11:01:40 -221.099964 0.007530 BFGS: 16 11:01:41 -221.099969 0.006634 BFGS: 17 11:01:41 -221.099978 0.005796 BFGS: 18 11:01:41 -221.099990 0.006826 BFGS: 19 11:01:42 -221.099998 0.004137 BFGS: 20 11:01:42 -221.100000 0.001028 BFGS: 21 11:01:42 -221.100000 0.000109 BFGS: 22 11:01:43 -221.100000 0.000009 BFGS: 23 11:01:43 -221.100000 0.000001 BFGS: 24 11:01:43 -221.100000 0.000000 BFGS: 25 11:01:43 -221.100000 0.000000 BFGS: 26 11:01:44 -221.100000 0.000000 Minimization converged after 26 steps. Maximum force component: 2.893208657026025e-09 eV/Angstrom Maximum stress component: 1.5208269954945536e-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([[2.5222498827063444, -4.2501742447363464e-19, 9.436005210930111e-18], [-1.2611249413531718, 2.1843324731160143, -9.429021522608061e-18], [-1.0563203596715165e-16, -6.721055831428564e-17, 30.891126082292054]]) forces = [[-1.14062893e-27 -7.25482946e-28 3.33356415e-10] [ 1.14035259e-27 7.24525649e-28 -3.33356415e-10] [-1.14079474e-27 -7.25291487e-28 3.33356415e-10] [ 1.13946827e-27 7.24525649e-28 -3.33356415e-10] [-1.14079474e-27 -7.25291487e-28 3.33356415e-10] [ 1.14029732e-27 7.24429919e-28 -3.33356415e-10] [-7.10825978e-27 -4.51959609e-27 2.07816391e-09] [ 7.10671223e-27 4.52036193e-27 -2.07816391e-09] [-7.10671223e-27 -4.52189360e-27 2.07816391e-09] [ 7.10582791e-27 4.52074484e-27 -2.07816391e-09] [-7.10627007e-27 -4.52227652e-27 2.07816391e-09] [ 7.10759654e-27 4.51978755e-27 -2.07816391e-09] [-7.58444575e-28 -4.80802053e-28 2.21864855e-10] [ 7.58886732e-28 4.82333728e-28 -2.21864855e-10] [-7.59771045e-28 -4.80802053e-28 2.21864855e-10] [ 7.58665654e-28 4.83482484e-28 -2.21864855e-10] [-7.58444575e-28 -4.82333728e-28 2.21864855e-10] [ 7.59107810e-28 4.81950809e-28 -2.21864855e-10] [ 9.89552189e-27 6.29329127e-27 -2.89320866e-09] [-9.89695890e-27 -6.29214251e-27 2.89320866e-09] [ 9.89729052e-27 6.29329127e-27 -2.89320866e-09] [-9.89563243e-27 -6.29309981e-27 2.89320866e-09] [ 9.89673782e-27 6.29271689e-27 -2.89320866e-09] [-9.89596405e-27 -6.29175959e-27 2.89320866e-09] [-4.86722993e-27 -3.09687528e-27 1.42337703e-09] [ 4.86711939e-27 3.09630090e-27 -1.42337703e-09] [-4.86722993e-27 -3.09687528e-27 1.42337703e-09] [ 4.86767209e-27 3.09610944e-27 -1.42337703e-09] [-4.86722993e-27 -3.09687528e-27 1.42337703e-09] [ 4.86767209e-27 3.09610944e-27 -1.42337703e-09]] stress = [-6.61737967e-11 -6.61737967e-11 -1.52082700e-10 -3.00628967e-26 5.15956521e-26 -1.66770444e-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