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_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 15:45:38 -220.062638 3.2662 BFGS: 1 15:45:39 -220.030143 2.4458 BFGS: 2 15:45:39 -220.523152 0.9487 BFGS: 3 15:45:39 -220.567464 0.6144 BFGS: 4 15:45:39 -220.588525 0.3551 BFGS: 5 15:45:39 -220.590817 0.3345 BFGS: 6 15:45:39 -220.604513 0.2340 BFGS: 7 15:45:39 -220.613754 0.2954 BFGS: 8 15:45:40 -220.622039 0.2314 BFGS: 9 15:45:40 -220.627371 0.0860 BFGS: 10 15:45:40 -220.629104 0.0707 BFGS: 11 15:45:40 -220.630161 0.0531 BFGS: 12 15:45:40 -220.630390 0.0196 BFGS: 13 15:45:40 -220.630429 0.0081 BFGS: 14 15:45:40 -220.630433 0.0079 BFGS: 15 15:45:40 -220.630437 0.0072 BFGS: 16 15:45:41 -220.630446 0.0056 BFGS: 17 15:45:41 -220.630459 0.0055 BFGS: 18 15:45:41 -220.630470 0.0041 BFGS: 19 15:45:41 -220.630474 0.0015 BFGS: 20 15:45:41 -220.630475 0.0002 BFGS: 21 15:45:42 -220.630475 0.0000 BFGS: 22 15:45:42 -220.630475 0.0000 BFGS: 23 15:45:42 -220.630475 0.0000 BFGS: 24 15:45:42 -220.630475 0.0000 BFGS: 25 15:45:42 -220.630475 0.0000 BFGS: 26 15:45:43 -220.630475 0.0000 Minimization converged after 26 steps. Maximum force component: 3.480762196990858e-09 eV/Angstrom Maximum stress component: 1.0146123784931829e-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 5.24119487e-01] [0.00000000e+00 1.01731947e-16 4.75880513e-01] [6.66666667e-01 3.33333333e-01 8.57452820e-01] [6.66666667e-01 3.33333333e-01 8.09213846e-01] [3.33333333e-01 6.66666667e-01 1.90786154e-01] [3.33333333e-01 6.66666667e-01 1.42547180e-01] [7.38768470e-18 0.00000000e+00 6.09255506e-01] [0.00000000e+00 1.01731947e-16 3.90744494e-01] [6.66666667e-01 3.33333333e-01 9.42588840e-01] [6.66666667e-01 3.33333333e-01 7.24077827e-01] [3.33333333e-01 6.66666667e-01 2.75922173e-01] [3.33333333e-01 6.66666667e-01 5.74111602e-02] [1.17652012e-17 0.00000000e+00 6.58072396e-01] [0.00000000e+00 1.01731947e-16 3.41927604e-01] [6.66666667e-01 3.33333333e-01 9.91405729e-01] [6.66666667e-01 3.33333333e-01 6.75260937e-01] [3.33333333e-01 6.66666667e-01 3.24739063e-01] [3.33333333e-01 6.66666667e-01 8.59427056e-03] [0.00000000e+00 0.00000000e+00 8.75561969e-01] [0.00000000e+00 0.00000000e+00 1.24438031e-01] [6.66666667e-01 3.33333333e-01 2.08895303e-01] [6.66666667e-01 3.33333333e-01 4.57771364e-01] [3.33333333e-01 6.66666667e-01 5.42228636e-01] [3.33333333e-01 6.66666667e-01 7.91104697e-01] [0.00000000e+00 0.00000000e+00 9.24659652e-01] [0.00000000e+00 0.00000000e+00 7.53403477e-02] [6.66666667e-01 3.33333333e-01 2.57992986e-01] [6.66666667e-01 3.33333333e-01 4.08673681e-01] [3.33333333e-01 6.66666667e-01 5.91326319e-01] [3.33333333e-01 6.66666667e-01 7.42007014e-01]] cellpar = Cell([[2.514316512382514, -7.615193244943932e-20, 9.76283937173337e-18], [-1.2571582561912567, 2.177461972877946, -9.784259840872732e-18], [-1.0093780985229462e-16, -6.992193922852886e-17, 30.885206395122893]]) forces = [[ 7.14252286e-27 4.94800912e-27 -2.18547878e-09] [-7.14240277e-27 -4.94798527e-27 2.18547878e-09] [ 7.14264683e-27 4.94788984e-27 -2.18547878e-09] [-7.14230248e-27 -4.94800912e-27 2.18547878e-09] [ 7.14268815e-27 4.94772284e-27 -2.18547878e-09] [-7.14257796e-27 -4.94781827e-27 2.18547878e-09] [ 5.58130042e-27 3.86608507e-27 -1.70772985e-09] [-5.58077701e-27 -3.86622821e-27 1.70772985e-09] [ 5.58108004e-27 3.86646678e-27 -1.70772985e-09] [-5.58141061e-27 -3.86608507e-27 1.70772985e-09] [ 5.58130042e-27 3.86608507e-27 -1.70772985e-09] [-5.58077701e-27 -3.86622821e-27 1.70772985e-09] [-1.13763505e-26 -7.87981956e-27 3.48076220e-09] [ 1.13756342e-26 7.88010585e-27 -3.48076220e-09] [-1.13759648e-26 -7.88010585e-27 3.48076220e-09] [ 1.13750282e-26 7.88058299e-27 -3.48076220e-09] [-1.13751659e-26 -7.88053527e-27 3.48076220e-09] [ 1.13754001e-26 7.88039213e-27 -3.48076220e-09] [ 7.59369412e-28 5.25975371e-28 -2.32370632e-10] [-7.59314316e-28 -5.26261656e-28 2.32370632e-10] [ 7.59362525e-28 5.25939585e-28 -2.32370632e-10] [-7.59376299e-28 -5.26213942e-28 2.32370632e-10] [ 7.59369412e-28 5.25975371e-28 -2.32370632e-10] [-7.59314316e-28 -5.26261656e-28 2.32370632e-10] [-1.13229235e-26 -7.84386385e-27 3.46467999e-09] [ 1.13229648e-26 7.84398314e-27 -3.46467999e-09] [-1.13228822e-26 -7.84384000e-27 3.46467999e-09] [ 1.13228546e-26 7.84398314e-27 -3.46467999e-09] [-1.13229373e-26 -7.84384000e-27 3.46467999e-09] [ 1.13230474e-26 7.84384000e-27 -3.46467999e-09]] stress = [ 1.01461238e-10 1.01461238e-10 3.85432941e-12 9.58635685e-28 -9.30896259e-28 -1.09438947e-26] energy per atom = -7.354349151737863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0