element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 16:40:52 -308.459124 3.299038 BFGS: 1 16:40:52 -308.335251 2.490814 BFGS: 2 16:40:52 -308.918397 1.012296 BFGS: 3 16:40:52 -308.965688 0.614163 BFGS: 4 16:40:52 -308.987798 0.310579 BFGS: 5 16:40:52 -308.990102 0.296770 BFGS: 6 16:40:52 -309.001152 0.226156 BFGS: 7 16:40:52 -309.008579 0.233525 BFGS: 8 16:40:52 -309.019334 0.207937 BFGS: 9 16:40:53 -309.029261 0.142835 BFGS: 10 16:40:53 -309.037275 0.077002 BFGS: 11 16:40:54 -309.041017 0.043117 BFGS: 12 16:40:54 -309.041580 0.036824 BFGS: 13 16:40:55 -309.042070 0.030224 BFGS: 14 16:40:55 -309.042286 0.026005 BFGS: 15 16:40:55 -309.042474 0.009865 BFGS: 16 16:40:55 -309.042505 0.004614 BFGS: 17 16:40:55 -309.042508 0.003908 BFGS: 18 16:40:56 -309.042509 0.003695 BFGS: 19 16:40:56 -309.042512 0.003167 BFGS: 20 16:40:56 -309.042516 0.002977 BFGS: 21 16:40:56 -309.042522 0.003306 BFGS: 22 16:40:56 -309.042525 0.001902 BFGS: 23 16:40:57 -309.042526 0.000462 BFGS: 24 16:40:57 -309.042526 0.000039 BFGS: 25 16:40:57 -309.042526 0.000009 BFGS: 26 16:40:57 -309.042526 0.000002 BFGS: 27 16:40:57 -309.042526 0.000000 BFGS: 28 16:40:57 -309.042526 0.000000 BFGS: 29 16:40:57 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.38629984185942e-09 eV/Angstrom Maximum stress component: 3.1453542607113946e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.84595764e-31 7.47133464e-31 5.17669286e-01] [0.00000000e+00 1.01663372e-16 4.82330714e-01] [6.66666667e-01 3.33333333e-01 8.51002619e-01] [6.66666667e-01 3.33333333e-01 8.15664048e-01] [3.33333333e-01 6.66666667e-01 1.84335952e-01] [3.33333333e-01 6.66666667e-01 1.48997381e-01] [4.83559566e-31 9.62217340e-31 6.72818195e-01] [0.00000000e+00 4.75448568e-31 3.27181805e-01] [6.66666667e-01 3.33333333e-01 6.15152795e-03] [6.66666667e-01 3.33333333e-01 6.60515139e-01] [3.33333333e-01 6.66666667e-01 3.39484861e-01] [3.33333333e-01 6.66666667e-01 9.93848472e-01] [5.10343456e-31 9.96177952e-31 7.07688274e-01] [0.00000000e+00 4.07527344e-31 2.92311726e-01] [6.66666667e-01 3.33333333e-01 4.10216071e-02] [6.66666667e-01 3.33333333e-01 6.25645060e-01] [3.33333333e-01 6.66666667e-01 3.74354940e-01] [3.33333333e-01 6.66666667e-01 9.58978393e-01] [5.62421839e-31 1.11504009e-30 7.68544610e-01] [0.00000000e+00 3.33946018e-31 2.31455390e-01] [6.66666667e-01 3.33333333e-01 1.01877943e-01] [6.66666667e-01 3.33333333e-01 5.64788723e-01] [3.33333333e-01 6.66666667e-01 4.35211277e-01] [3.33333333e-01 6.66666667e-01 8.98122057e-01] [5.58657512e-31 1.13202040e-30 8.03516264e-01] [0.00000000e+00 2.68854845e-31 1.96483736e-01] [6.66666667e-01 3.33333333e-01 1.36849597e-01] [6.66666667e-01 3.33333333e-01 5.29817070e-01] [3.33333333e-01 6.66666667e-01 4.70182930e-01] [3.33333333e-01 6.66666667e-01 8.63150403e-01] [6.36382320e-31 1.26786285e-30 9.10942847e-01] [0.00000000e+00 1.20984680e-31 8.90571529e-02] [6.66666667e-01 3.33333333e-01 2.44276180e-01] [6.66666667e-01 3.33333333e-01 4.22390486e-01] [3.33333333e-01 6.66666667e-01 5.77609514e-01] [3.33333333e-01 6.66666667e-01 7.55723820e-01] [6.24127839e-31 1.26786285e-30 9.46125906e-01] [0.00000000e+00 7.49963515e-32 5.38740937e-02] [6.66666667e-01 3.33333333e-01 2.79459240e-01] [6.66666667e-01 3.33333333e-01 3.87207427e-01] [3.33333333e-01 6.66666667e-01 6.12792573e-01] [3.33333333e-01 6.66666667e-01 7.20540760e-01]] cellpar = Cell([[2.5145806571126568, 4.1902016923392378e-19, -2.3185856682602346e-18], [-1.2572903285563284, 2.177690728924527, -6.092449199136858e-18], [-3.9904762706783053e-17, -1.440733975249247e-16, 43.20483640985623]]) forces = [[ 3.95771324e-27 1.42900895e-26 -4.28527961e-09] [-3.95818160e-27 -1.42899463e-26 4.28527961e-09] [ 3.95789878e-27 1.42898509e-26 -4.28527961e-09] [-3.95815405e-27 -1.42898986e-26 4.28527961e-09] [ 3.95796120e-27 1.42898509e-26 -4.28527961e-09] [-3.95812650e-27 -1.42899463e-26 4.28527961e-09] [ 2.91914040e-27 1.05391823e-26 -3.16050489e-09] [-2.91914040e-27 -1.05391823e-26 3.16050489e-09] [ 2.91914040e-27 1.05391823e-26 -3.16050489e-09] [-2.91914040e-27 -1.05391823e-26 3.16050489e-09] [ 2.91896132e-27 1.05391584e-26 -3.16050489e-09] [-2.91912662e-27 -1.05391584e-26 3.16050489e-09] [-2.62414595e-27 -9.47463141e-27 2.84124155e-09] [ 2.62413217e-27 9.47460755e-27 -2.84124155e-09] [-2.62413906e-27 -9.47461948e-27 2.84124155e-09] [ 2.62405641e-27 9.47466720e-27 -2.84124155e-09] [-2.62409085e-27 -9.47465527e-27 2.84124155e-09] [ 2.62405641e-27 9.47466720e-27 -2.84124155e-09] [-3.04601780e-27 -1.09977319e-26 3.29797930e-09] [ 3.04611422e-27 1.09977557e-26 -3.29797930e-09] [-3.04601780e-27 -1.09977319e-26 3.29797930e-09] [ 3.04621065e-27 1.09976841e-26 -3.29797930e-09] [-3.04585249e-27 -1.09977319e-26 3.29797930e-09] [ 3.04621065e-27 1.09976841e-26 -3.29797930e-09] [ 4.05126530e-27 1.46268143e-26 -4.38629984e-09] [-4.05129285e-27 -1.46268621e-26 4.38629984e-09] [ 4.05132040e-27 1.46267666e-26 -4.38629984e-09] [-4.05148570e-27 -1.46268143e-26 4.38629984e-09] [ 4.05132040e-27 1.46267189e-26 -4.38629984e-09] [-4.05141682e-27 -1.46268143e-26 4.38629984e-09] [ 6.76511227e-29 2.44595849e-28 -7.33352730e-11] [-6.77475504e-29 -2.44595849e-28 7.33352730e-11] [ 6.76648981e-29 2.44595849e-28 -7.33352730e-11] [-6.76511227e-29 -2.44595849e-28 7.33352730e-11] [ 6.76511227e-29 2.44595849e-28 -7.33352730e-11] [-6.77613258e-29 -2.44595849e-28 7.33352730e-11] [-3.72157126e-27 -1.34360829e-26 4.02925103e-09] [ 3.72150238e-27 1.34362022e-26 -4.02925103e-09] [-3.72157815e-27 -1.34360471e-26 4.02925103e-09] [ 3.72148861e-27 1.34362260e-26 -4.02925103e-09] [-3.72152993e-27 -1.34360829e-26 4.02925103e-09] [ 3.72145417e-27 1.34362380e-26 -4.02925103e-09]] stress = [ 2.27677481e-11 2.27677481e-11 -3.14535426e-10 -3.37428559e-26 5.64926889e-26 7.44906007e-27] energy per atom = -7.358155382666776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0