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_JeongLee_2020_PtC__MO_716623333967_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 14:55:54 -308.459124 3.299038 BFGS: 1 14:55:54 -308.335250 2.490815 BFGS: 2 14:55:54 -308.918397 1.012297 BFGS: 3 14:55:54 -308.965688 0.614164 BFGS: 4 14:55:54 -308.987798 0.310579 BFGS: 5 14:55:54 -308.990102 0.296770 BFGS: 6 14:55:54 -309.001152 0.226154 BFGS: 7 14:55:54 -309.008579 0.233535 BFGS: 8 14:55:54 -309.019334 0.207941 BFGS: 9 14:55:54 -309.029261 0.142833 BFGS: 10 14:55:54 -309.037275 0.076999 BFGS: 11 14:55:54 -309.041017 0.043117 BFGS: 12 14:55:54 -309.041580 0.036825 BFGS: 13 14:55:54 -309.042070 0.030223 BFGS: 14 14:55:54 -309.042286 0.026006 BFGS: 15 14:55:54 -309.042474 0.009865 BFGS: 16 14:55:54 -309.042505 0.004614 BFGS: 17 14:55:54 -309.042508 0.003908 BFGS: 18 14:55:54 -309.042509 0.003695 BFGS: 19 14:55:54 -309.042512 0.003167 BFGS: 20 14:55:54 -309.042516 0.002978 BFGS: 21 14:55:54 -309.042522 0.003306 BFGS: 22 14:55:54 -309.042525 0.001902 BFGS: 23 14:55:54 -309.042526 0.000462 BFGS: 24 14:55:54 -309.042526 0.000039 BFGS: 25 14:55:54 -309.042526 0.000009 BFGS: 26 14:55:54 -309.042526 0.000002 BFGS: 27 14:55:54 -309.042526 0.000000 BFGS: 28 14:55:54 -309.042526 0.000000 BFGS: 29 14:55:54 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.3778404235084176e-09 eV/Angstrom Maximum stress component: 3.1438522089623933e-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 = [[3.41677867e-31 6.73552150e-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 8.15664047e-01] [3.33333333e-01 6.66666667e-01 1.84335953e-01] [3.33333333e-01 6.66666667e-01 1.48997381e-01] [4.41487964e-31 8.82975927e-31 6.72818195e-01] [0.00000000e+00 4.10357402e-31 3.27181805e-01] [6.66666667e-01 3.33333333e-01 6.15152827e-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 9.93848472e-01] [4.69585286e-31 8.99956234e-31 7.07688274e-01] [0.00000000e+00 3.87716994e-31 2.92311726e-01] [6.66666667e-01 3.33333333e-01 4.10216069e-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] [5.20905360e-31 1.00749817e-30 7.68544610e-01] [0.00000000e+00 2.88665207e-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] [5.26389495e-31 1.05277899e-30 8.03516265e-01] [0.00000000e+00 2.49044492e-31 1.96483735e-01] [6.66666667e-01 3.33333333e-01 1.36849598e-01] [6.66666667e-01 3.33333333e-01 5.29817069e-01] [3.33333333e-01 6.66666667e-01 4.70182931e-01] [3.33333333e-01 6.66666667e-01 8.63150402e-01] [5.63559314e-31 1.13202042e-30 9.10942845e-01] [0.00000000e+00 1.25937272e-31 8.90571546e-02] [6.66666667e-01 3.33333333e-01 2.44276179e-01] [6.66666667e-01 3.33333333e-01 4.22390488e-01] [3.33333333e-01 6.66666667e-01 5.77609512e-01] [3.33333333e-01 6.66666667e-01 7.55723821e-01] [6.45427606e-31 1.25654267e-30 9.46125907e-01] [0.00000000e+00 7.64113783e-32 5.38740927e-02] [6.66666667e-01 3.33333333e-01 2.79459241e-01] [6.66666667e-01 3.33333333e-01 3.87207426e-01] [3.33333333e-01 6.66666667e-01 6.12792574e-01] [3.33333333e-01 6.66666667e-01 7.20540759e-01]] cellpar = Cell([[2.5145806119164664, -8.533245209869446e-19, -2.318548428369986e-18], [-1.2572903059582332, 2.1776906897834776, -6.092357739697173e-18], [-3.9904121952226755e-17, -1.4407121088311252e-16, 43.204836703265244]]) forces = [[ 3.95123013e-27 1.42652072e-26 -4.27791147e-09] [-3.95117503e-27 -1.42651118e-26 4.27791147e-09] [ 3.95103728e-27 1.42652549e-26 -4.27791147e-09] [-3.95131278e-27 -1.42650640e-26 4.27791147e-09] [ 3.95109238e-27 1.42652549e-26 -4.27791147e-09] [-3.95131278e-27 -1.42650640e-26 4.27791147e-09] [ 2.91523910e-27 1.05256771e-26 -3.15649573e-09] [-2.91493604e-27 -1.05258680e-26 3.15649573e-09] [ 2.91523910e-27 1.05258680e-26 -3.15649573e-09] [-2.91512890e-27 -1.05258680e-26 3.15649573e-09] [ 2.91532175e-27 1.05257249e-26 -3.15649573e-09] [-2.91493604e-27 -1.05259157e-26 3.15649573e-09] [-2.62030330e-27 -9.46003477e-27 2.83690111e-09] [ 2.62017072e-27 9.45985881e-27 -2.83690111e-09] [-2.62050133e-27 -9.46004968e-27 2.83690111e-09] [ 2.62030847e-27 9.45981109e-27 -2.83690111e-09] [-2.62039112e-27 -9.45995425e-27 2.83690111e-09] [ 2.62019827e-27 9.45990653e-27 -2.83690111e-09] [-3.04198502e-27 -1.09827726e-26 3.29355406e-09] [ 3.04193680e-27 1.09827130e-26 -3.29355406e-09] [-3.04193680e-27 -1.09827130e-26 3.29355406e-09] [ 3.04193680e-27 1.09827130e-26 -3.29355406e-09] [-3.04207456e-27 -1.09827130e-26 3.29355406e-09] [ 3.04160619e-27 1.09826653e-26 -3.29355406e-09] [ 4.04377278e-27 1.45982880e-26 -4.37784042e-09] [-4.04344217e-27 -1.45980971e-26 4.37784042e-09] [ 4.04385543e-27 1.45980971e-26 -4.37784042e-09] [-4.04338707e-27 -1.45983834e-26 4.37784042e-09] [ 4.04366258e-27 1.45980971e-26 -4.37784042e-09] [-4.04333197e-27 -1.45982880e-26 4.37784042e-09] [ 6.87360468e-29 2.45986701e-28 -7.38250340e-11] [-6.85535231e-29 -2.45950911e-28 7.38250340e-11] [ 6.88118114e-29 2.45998630e-28 -7.38250340e-11] [-6.85156408e-29 -2.45986701e-28 7.38250340e-11] [ 6.87635976e-29 2.46034420e-28 -7.38250340e-11] [-6.84880900e-29 -2.45938981e-28 7.38250340e-11] [-3.71518448e-27 -1.34149911e-26 4.02292272e-09] [ 3.71563907e-27 1.34149673e-26 -4.02292272e-09] [-3.71547377e-27 -1.34150627e-26 4.02292272e-09] [ 3.71574928e-27 1.34151582e-26 -4.02292272e-09] [-3.71536356e-27 -1.34148718e-26 4.02292272e-09] [ 3.71590080e-27 1.34148480e-26 -4.02292272e-09]] stress = [ 2.28562002e-11 2.28562002e-11 -3.14385221e-10 -3.37258713e-26 5.64648980e-26 3.13814546e-27] energy per atom = -7.358155381394776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0