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_002 ==== 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 15:52:39 -220.869364 2.209419 BFGS: 1 15:52:40 -220.607329 4.396708 BFGS: 2 15:52:40 -221.057754 0.512457 BFGS: 3 15:52:40 -221.064514 0.478229 BFGS: 4 15:52:41 -221.071896 0.230560 BFGS: 5 15:52:41 -221.073579 0.241013 BFGS: 6 15:52:41 -221.078435 0.283407 BFGS: 7 15:52:41 -221.083829 0.236929 BFGS: 8 15:52:42 -221.088764 0.191707 BFGS: 9 15:52:42 -221.093173 0.105639 BFGS: 10 15:52:42 -221.096422 0.178340 BFGS: 11 15:52:42 -221.099107 0.142001 BFGS: 12 15:52:42 -221.099850 0.051061 BFGS: 13 15:52:42 -221.099954 0.007374 BFGS: 14 15:52:42 -221.099961 0.007769 BFGS: 15 15:52:42 -221.099964 0.007530 BFGS: 16 15:52:42 -221.099969 0.006634 BFGS: 17 15:52:42 -221.099978 0.005796 BFGS: 18 15:52:42 -221.099990 0.006826 BFGS: 19 15:52:43 -221.099998 0.004137 BFGS: 20 15:52:43 -221.100000 0.001028 BFGS: 21 15:52:43 -221.100000 0.000109 BFGS: 22 15:52:43 -221.100000 0.000009 BFGS: 23 15:52:43 -221.100000 0.000001 BFGS: 24 15:52:43 -221.100000 0.000000 BFGS: 25 15:52:43 -221.100000 0.000000 BFGS: 26 15:52:43 -221.100000 0.000000 Minimization converged after 26 steps. Maximum force component: 2.893086208100027e-09 eV/Angstrom Maximum stress component: 1.5207046971679773e-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([[2.5222498827063453, 2.380619231510828e-19, 9.436005210930113e-18], [-1.2611249413531722, 2.184332473116013, -9.429021522606935e-18], [-1.0563203596715141e-16, -6.721055831426957e-17, 30.891126082292054]]) forces = [[-1.14237292e-27 -7.24123144e-28 3.33171416e-10] [ 1.14170969e-27 7.24888981e-28 -3.33171416e-10] [-1.14259400e-27 -7.23357306e-28 3.33171416e-10] [ 1.14414155e-27 7.24123144e-28 -3.33171416e-10] [-1.14281508e-27 -7.23357306e-28 3.33171416e-10] [ 1.14104645e-27 7.23357306e-28 -3.33171416e-10] [-7.10882415e-27 -4.51991611e-27 2.07813500e-09] [ 7.10838200e-27 4.51991611e-27 -2.07813500e-09] [-7.10484474e-27 -4.51991611e-27 2.07813500e-09] [ 7.10882415e-27 4.51991611e-27 -2.07813500e-09] [-7.10882415e-27 -4.51991611e-27 2.07813500e-09] [ 7.10705553e-27 4.52259654e-27 -2.07813500e-09] [-7.61867819e-28 -4.82644106e-28 2.21831514e-10] [ 7.57225175e-28 4.83409944e-28 -2.21831514e-10] [-7.60762428e-28 -4.83409944e-28 2.21831514e-10] [ 7.61867819e-28 4.82644106e-28 -2.21831514e-10] [-7.62088897e-28 -4.82644106e-28 2.21831514e-10] [ 7.58551645e-28 4.82644106e-28 -2.21831514e-10] [ 9.89167647e-27 6.29379069e-27 -2.89308621e-09] [-9.88847083e-27 -6.29685404e-27 2.89308621e-09] [ 9.89178701e-27 6.29493945e-27 -2.89308621e-09] [-9.88626005e-27 -6.29685404e-27 2.89308621e-09] [ 9.88802868e-27 6.29532236e-27 -2.89308621e-09] [-9.89156593e-27 -6.29532236e-27 2.89308621e-09] [-4.86374228e-27 -3.09892302e-27 1.42326223e-09] [ 4.86307904e-27 3.09854010e-27 -1.42326223e-09] [-4.86993247e-27 -3.09585967e-27 1.42326223e-09] [ 4.86727953e-27 3.09892302e-27 -1.42326223e-09] [-4.86816384e-27 -3.09892302e-27 1.42326223e-09] [ 4.86816384e-27 3.09585967e-27 -1.42326223e-09]] stress = [-6.61817043e-11 -6.61817043e-11 -1.52070470e-10 -3.00604767e-26 5.15915118e-26 -8.09963244e-28] 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