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 15:54:06 -220.869364 2.209419 BFGS: 1 15:54:07 -220.607329 4.396708 BFGS: 2 15:54:08 -221.057754 0.512457 BFGS: 3 15:54:08 -221.064514 0.478229 BFGS: 4 15:54:08 -221.071896 0.230560 BFGS: 5 15:54:09 -221.073579 0.241013 BFGS: 6 15:54:09 -221.078435 0.283407 BFGS: 7 15:54:09 -221.083829 0.236929 BFGS: 8 15:54:10 -221.088764 0.191707 BFGS: 9 15:54:11 -221.093173 0.105639 BFGS: 10 15:54:11 -221.096422 0.178340 BFGS: 11 15:54:12 -221.099107 0.142001 BFGS: 12 15:54:12 -221.099850 0.051061 BFGS: 13 15:54:13 -221.099954 0.007374 BFGS: 14 15:54:13 -221.099961 0.007769 BFGS: 15 15:54:13 -221.099964 0.007530 BFGS: 16 15:54:14 -221.099969 0.006634 BFGS: 17 15:54:15 -221.099978 0.005796 BFGS: 18 15:54:16 -221.099990 0.006826 BFGS: 19 15:54:17 -221.099998 0.004137 BFGS: 20 15:54:17 -221.100000 0.001028 BFGS: 21 15:54:18 -221.100000 0.000109 BFGS: 22 15:54:19 -221.100000 0.000009 BFGS: 23 15:54:19 -221.100000 0.000001 BFGS: 24 15:54:20 -221.100000 0.000000 BFGS: 25 15:54:21 -221.100000 0.000000 BFGS: 26 15:54:21 -221.100000 0.000000 Minimization converged after 26 steps. Maximum force component: 2.8932653495239448e-09 eV/Angstrom Maximum stress component: 1.5207641667415675e-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, -3.4907383274324055e-19, 9.436005213476394e-18], [-1.2611249413531709, 2.1843324731160143, -9.429021525153445e-18], [-1.0563203593677519e-16, -6.721055833181566e-17, 30.891126082292047]]) forces = [[-1.13962795e-27 -7.24306836e-28 3.33079848e-10] [ 1.13929633e-27 7.24498295e-28 -3.33079848e-10] [-1.13929633e-27 -7.24498295e-28 3.33079848e-10] [ 1.13896471e-27 7.24689755e-28 -3.33079848e-10] [-1.13896471e-27 -7.24689755e-28 3.33079848e-10] [ 1.13896471e-27 7.24689755e-28 -3.33079848e-10] [-7.10575339e-27 -4.52146327e-27 2.07814211e-09] [ 7.10553231e-27 4.52184619e-27 -2.07814211e-09] [-7.10553231e-27 -4.52184619e-27 2.07814211e-09] [ 7.10597447e-27 4.52184619e-27 -2.07814211e-09] [-7.10575339e-27 -4.52146327e-27 2.07814211e-09] [ 7.10553231e-27 4.52184619e-27 -2.07814211e-09] [-7.57480920e-28 -4.82767751e-28 2.21712348e-10] [ 7.56375528e-28 4.83916507e-28 -2.21712348e-10] [-7.55933372e-28 -4.83150670e-28 2.21712348e-10] [ 7.57149302e-28 4.83342129e-28 -2.21712348e-10] [-7.56375528e-28 -4.83150670e-28 2.21712348e-10] [ 7.56817685e-28 4.83150670e-28 -2.21712348e-10] [ 9.89394712e-27 6.29532921e-27 -2.89326535e-09] [-9.89372605e-27 -6.29532921e-27 2.89326535e-09] [ 9.89438928e-27 6.29494629e-27 -2.89326535e-09] [-9.89350497e-27 -6.29456337e-27 2.89326535e-09] [ 9.89416820e-27 6.29532921e-27 -2.89326535e-09] [-9.89350497e-27 -6.29571213e-27 2.89326535e-09] [-4.86799711e-27 -3.09708208e-27 1.42347208e-09] [ 4.86821819e-27 3.09669916e-27 -1.42347208e-09] [-4.86821819e-27 -3.09669916e-27 1.42347208e-09] [ 4.86656010e-27 3.09669916e-27 -1.42347208e-09] [-4.86843926e-27 -3.09708208e-27 1.42347208e-09] [ 4.86888142e-27 3.09631625e-27 -1.42347208e-09]] stress = [-6.61802943e-11 -6.61802943e-11 -1.52076417e-10 -3.00616751e-26 5.15934907e-26 3.87023160e-26] energy per atom = -7.369999999987211 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0