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_2010_FeNbC__MO_072689718616_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 15:48:33 -308.459124 3.2990 BFGS: 1 15:48:33 -308.335251 2.4908 BFGS: 2 15:48:34 -308.918397 1.0123 BFGS: 3 15:48:34 -308.965688 0.6142 BFGS: 4 15:48:34 -308.987797 0.3106 BFGS: 5 15:48:34 -308.990102 0.2968 BFGS: 6 15:48:34 -309.001152 0.2262 BFGS: 7 15:48:34 -309.008579 0.2335 BFGS: 8 15:48:34 -309.019334 0.2079 BFGS: 9 15:48:34 -309.029261 0.1428 BFGS: 10 15:48:34 -309.037275 0.0770 BFGS: 11 15:48:34 -309.041017 0.0431 BFGS: 12 15:48:34 -309.041580 0.0368 BFGS: 13 15:48:34 -309.042070 0.0302 BFGS: 14 15:48:34 -309.042286 0.0260 BFGS: 15 15:48:34 -309.042474 0.0099 BFGS: 16 15:48:34 -309.042505 0.0046 BFGS: 17 15:48:35 -309.042508 0.0039 BFGS: 18 15:48:35 -309.042509 0.0037 BFGS: 19 15:48:35 -309.042512 0.0032 BFGS: 20 15:48:35 -309.042516 0.0030 BFGS: 21 15:48:35 -309.042522 0.0033 BFGS: 22 15:48:35 -309.042525 0.0019 BFGS: 23 15:48:35 -309.042526 0.0005 BFGS: 24 15:48:35 -309.042526 0.0000 BFGS: 25 15:48:35 -309.042526 0.0000 BFGS: 26 15:48:35 -309.042526 0.0000 BFGS: 27 15:48:35 -309.042526 0.0000 BFGS: 28 15:48:35 -309.042526 0.0000 BFGS: 29 15:48:35 -309.042526 0.0000 Minimization converged after 29 steps. Maximum force component: 4.381392989157482e-09 eV/Angstrom Maximum stress component: 3.146061620369629e-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 = [[3.67148318e-31 7.24493052e-31 5.17669284e-01] [0.00000000e+00 1.01663372e-16 4.82330716e-01] [6.66666667e-01 3.33333333e-01 8.51002618e-01] [6.66666667e-01 3.33333333e-01 8.15664049e-01] [3.33333333e-01 6.66666667e-01 1.84335951e-01] [3.33333333e-01 6.66666667e-01 1.48997382e-01] [4.73173636e-31 9.16936519e-31 6.72818196e-01] [0.00000000e+00 4.72618514e-31 3.27181804e-01] [6.66666667e-01 3.33333333e-01 6.15152909e-03] [6.66666667e-01 3.33333333e-01 6.60515138e-01] [3.33333333e-01 6.66666667e-01 3.39484862e-01] [3.33333333e-01 6.66666667e-01 9.93848471e-01] [4.89219665e-31 9.73537539e-31 7.07688273e-01] [0.00000000e+00 4.04697291e-31 2.92311727e-01] [6.66666667e-01 3.33333333e-01 4.10216059e-02] [6.66666667e-01 3.33333333e-01 6.25645061e-01] [3.33333333e-01 6.66666667e-01 3.74354939e-01] [3.33333333e-01 6.66666667e-01 9.58978394e-01] [5.46199840e-31 1.09239968e-30 7.68544611e-01] [0.00000000e+00 3.39606118e-31 2.31455389e-01] [6.66666667e-01 3.33333333e-01 1.01877945e-01] [6.66666667e-01 3.33333333e-01 5.64788722e-01] [3.33333333e-01 6.66666667e-01 4.35211278e-01] [3.33333333e-01 6.66666667e-01 8.98122055e-01] [5.68461093e-31 1.13202039e-30 8.03516263e-01] [0.00000000e+00 2.83005098e-31 1.96483737e-01] [6.66666667e-01 3.33333333e-01 1.36849596e-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 8.63150404e-01] [6.40349832e-31 1.29050325e-30 9.10942846e-01] [0.00000000e+00 1.20984680e-31 8.90571538e-02] [6.66666667e-01 3.33333333e-01 2.44276179e-01] [6.66666667e-01 3.33333333e-01 4.22390487e-01] [3.33333333e-01 6.66666667e-01 5.77609513e-01] [3.33333333e-01 6.66666667e-01 7.55723821e-01] [6.63924516e-31 1.31314366e-30 9.46125907e-01] [0.00000000e+00 8.06564530e-32 5.38740932e-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([[2.5145806700041136, 4.812822842930305e-19, -2.3186607930583757e-18], [-1.2572903350020568, 2.1776907400888557, -6.092621650264315e-18], [-3.99060561362244e-17, -1.4407757297024983e-16, 43.20483558979793]]) forces = [[ 3.95348416e-27 1.42736547e-26 -4.28024131e-09] [-3.95351860e-27 -1.42733683e-26 4.28024131e-09] [ 3.95353237e-27 1.42736785e-26 -4.28024131e-09] [-3.95349105e-27 -1.42734638e-26 4.28024131e-09] [ 3.95340839e-27 1.42736069e-26 -4.28024131e-09] [-3.95342217e-27 -1.42735115e-26 4.28024131e-09] [ 2.92028562e-27 1.05423379e-26 -3.16137383e-09] [-2.92021674e-27 -1.05422186e-26 3.16137383e-09] [ 2.92028562e-27 1.05423140e-26 -3.16137383e-09] [-2.92006521e-27 -1.05422425e-26 3.16137383e-09] [ 2.92029939e-27 1.05423618e-26 -3.16137383e-09] [-2.92010654e-27 -1.05422186e-26 3.16137383e-09] [-2.62458098e-27 -9.47774410e-27 2.84206036e-09] [ 2.62463608e-27 9.47774410e-27 -2.84206036e-09] [-2.62447078e-27 -9.47788726e-27 2.84206036e-09] [ 2.62478761e-27 9.47776796e-27 -2.84206036e-09] [-2.62458098e-27 -9.47774410e-27 2.84206036e-09] [ 2.62464297e-27 9.47773217e-27 -2.84206036e-09] [-3.04407880e-27 -1.09899038e-26 3.29557918e-09] [ 3.04424411e-27 1.09898084e-26 -3.29557918e-09] [-3.04417523e-27 -1.09899515e-26 3.29557918e-09] [ 3.04407192e-27 1.09899038e-26 -3.29557918e-09] [-3.04412357e-27 -1.09899515e-26 3.29557918e-09] [ 3.04425788e-27 1.09898084e-26 -3.29557918e-09] [ 4.04702979e-27 1.46107799e-26 -4.38139299e-09] [-4.04697468e-27 -1.46107799e-26 4.38139299e-09] [ 4.04697468e-27 1.46107799e-26 -4.38139299e-09] [-4.04697468e-27 -1.46106845e-26 4.38139299e-09] [ 4.04719509e-27 1.46106845e-26 -4.38139299e-09] [-4.04694713e-27 -1.46107322e-26 4.38139299e-09] [ 6.93623160e-29 2.51590736e-28 -7.54092529e-11] [-6.96515989e-29 -2.51662315e-28 7.54092529e-11] [ 6.93209899e-29 2.51566877e-28 -7.54092529e-11] [-6.95827220e-29 -2.51590736e-28 7.54092529e-11] [ 6.93760914e-29 2.51566877e-28 -7.54092529e-11] [-6.95827220e-29 -2.51543017e-28 7.54092529e-11] [-3.71977787e-27 -1.34307515e-26 4.02750683e-09] [ 3.71977787e-27 1.34309424e-26 -4.02750683e-09] [-3.71964011e-27 -1.34308946e-26 4.02750683e-09] [ 3.71986052e-27 1.34308469e-26 -4.02750683e-09] [-3.71988807e-27 -1.34307515e-26 4.02750683e-09] [ 3.71983297e-27 1.34308469e-26 -4.02750683e-09]] stress = [ 2.27033515e-11 2.27033515e-11 -3.14606162e-10 -3.37517661e-26 5.65071628e-26 1.07052427e-26] energy per atom = -7.358155381806976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0