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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== 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 15:56:44 -308.459124 3.299038 BFGS: 1 15:56:44 -308.335251 2.490814 BFGS: 2 15:56:45 -308.918397 1.012296 BFGS: 3 15:56:45 -308.965688 0.614163 BFGS: 4 15:56:45 -308.987798 0.310579 BFGS: 5 15:56:45 -308.990102 0.296770 BFGS: 6 15:56:45 -309.001152 0.226156 BFGS: 7 15:56:45 -309.008579 0.233525 BFGS: 8 15:56:45 -309.019334 0.207937 BFGS: 9 15:56:45 -309.029261 0.142835 BFGS: 10 15:56:45 -309.037275 0.077002 BFGS: 11 15:56:45 -309.041017 0.043117 BFGS: 12 15:56:45 -309.041580 0.036824 BFGS: 13 15:56:46 -309.042070 0.030224 BFGS: 14 15:56:46 -309.042286 0.026005 BFGS: 15 15:56:46 -309.042474 0.009865 BFGS: 16 15:56:46 -309.042505 0.004614 BFGS: 17 15:56:46 -309.042508 0.003908 BFGS: 18 15:56:46 -309.042509 0.003695 BFGS: 19 15:56:46 -309.042512 0.003167 BFGS: 20 15:56:46 -309.042516 0.002977 BFGS: 21 15:56:46 -309.042522 0.003306 BFGS: 22 15:56:47 -309.042525 0.001902 BFGS: 23 15:56:47 -309.042526 0.000462 BFGS: 24 15:56:47 -309.042526 0.000039 BFGS: 25 15:56:47 -309.042526 0.000009 BFGS: 26 15:56:47 -309.042526 0.000002 BFGS: 27 15:56:47 -309.042526 0.000000 BFGS: 28 15:56:47 -309.042526 0.000000 BFGS: 29 15:56:47 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.386223939611967e-09 eV/Angstrom Maximum stress component: 3.1454222816447773e-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 = [[3.78847679e-31 7.52793566e-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] [4.79036929e-31 9.67877442e-31 6.72818195e-01] [0.00000000e+00 4.44318007e-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] [5.22597936e-31 9.96177952e-31 7.07688274e-01] [0.00000000e+00 4.04697293e-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] [5.37912878e-31 1.11504009e-30 7.68544610e-01] [0.00000000e+00 3.05645508e-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] [5.59415821e-31 1.14334060e-30 8.03516264e-01] [0.00000000e+00 2.85835151e-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] [6.48636800e-31 1.26786285e-30 9.10942847e-01] [0.00000000e+00 1.37257473e-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] [6.97126822e-31 1.36974468e-30 9.46125906e-01] [0.00000000e+00 8.20714790e-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([[2.514580657112631, -1.6613060142970284e-19, -2.3185860833186907e-18], [-1.2572903285563155, 2.1776907289245053, -6.092449669117131e-18], [-3.990476983035165e-17, -1.440734109372499e-16, 43.20483640985626]]) forces = [[ 3.95780299e-27 1.42901099e-26 -4.28525671e-09] [-3.95777544e-27 -1.42899667e-26 4.28525671e-09] [ 3.95777544e-27 1.42899667e-26 -4.28525671e-09] [-3.95781677e-27 -1.42898713e-26 4.28525671e-09] [ 3.95791320e-27 1.42899190e-26 -4.28525671e-09] [-3.95768590e-27 -1.42899428e-26 4.28525671e-09] [ 2.91930375e-27 1.05403998e-26 -3.16083034e-09] [-2.91930892e-27 -1.05403282e-26 3.16083034e-09] [ 2.91940018e-27 1.05403878e-26 -3.16083034e-09] [-2.91933475e-27 -1.05403341e-26 3.16083034e-09] [ 2.91941395e-27 1.05403401e-26 -3.16083034e-09] [-2.91933130e-27 -1.05403401e-26 3.16083034e-09] [-2.62415461e-27 -9.47363643e-27 2.84098942e-09] [ 2.62409951e-27 9.47373187e-27 -2.84098942e-09] [-2.62405130e-27 -9.47368415e-27 2.84098942e-09] [ 2.62408573e-27 9.47375573e-27 -2.84098942e-09] [-2.62405818e-27 -9.47370801e-27 2.84098942e-09] [ 2.62401686e-27 9.47380345e-27 -2.84098942e-09] [-3.04617609e-27 -1.09981075e-26 3.29812026e-09] [ 3.04617609e-27 1.09981552e-26 -3.29812026e-09] [-3.04620364e-27 -1.09981075e-26 3.29812026e-09] [ 3.04619330e-27 1.09981314e-26 -3.29812026e-09] [-3.04620364e-27 -1.09981075e-26 3.29812026e-09] [ 3.04620364e-27 1.09981075e-26 -3.29812026e-09] [ 4.05111326e-27 1.46267535e-26 -4.38622394e-09] [-4.05116836e-27 -1.46264194e-26 4.38622394e-09] [ 4.05111326e-27 1.46266580e-26 -4.38622394e-09] [-4.05108571e-27 -1.46263717e-26 4.38622394e-09] [ 4.05108571e-27 1.46267535e-26 -4.38622394e-09] [-4.05119591e-27 -1.46263717e-26 4.38622394e-09] [ 6.77130747e-29 2.43928302e-28 -7.31637019e-11] [-6.76614170e-29 -2.43928302e-28 7.31637019e-11] [ 6.77406255e-29 2.43880583e-28 -7.31637019e-11] [-6.76407540e-29 -2.43928302e-28 7.31637019e-11] [ 6.77406255e-29 2.43880583e-28 -7.31637019e-11] [-6.76579732e-29 -2.43880583e-28 7.31637019e-11] [-3.72091227e-27 -1.34354808e-26 4.02898426e-09] [ 3.72082273e-27 1.34354689e-26 -4.02898426e-09] [-3.72027860e-27 -1.34357672e-26 4.02898426e-09] [ 3.72091227e-27 1.34354808e-26 -4.02898426e-09] [-3.72047145e-27 -1.34356717e-26 4.02898426e-09] [ 3.72047145e-27 1.34356717e-26 -4.02898426e-09]] stress = [ 2.27698331e-11 2.27698331e-11 -3.14542228e-10 -3.37435854e-26 5.64939238e-26 -1.10060933e-26] energy per atom = -7.358155382666772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0