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_KimLee_2008_TiC__MO_134206624109_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 14:55:56 -308.459124 3.299038 BFGS: 1 14:55:56 -308.335251 2.490816 BFGS: 2 14:55:56 -308.918397 1.012297 BFGS: 3 14:55:56 -308.965688 0.614165 BFGS: 4 14:55:56 -308.987797 0.310578 BFGS: 5 14:55:56 -308.990102 0.296769 BFGS: 6 14:55:56 -309.001152 0.226155 BFGS: 7 14:55:56 -309.008579 0.233537 BFGS: 8 14:55:57 -309.019334 0.207950 BFGS: 9 14:55:57 -309.029261 0.142842 BFGS: 10 14:55:57 -309.037275 0.077002 BFGS: 11 14:55:57 -309.041017 0.043118 BFGS: 12 14:55:57 -309.041580 0.036826 BFGS: 13 14:55:57 -309.042070 0.030227 BFGS: 14 14:55:57 -309.042286 0.026008 BFGS: 15 14:55:57 -309.042474 0.009864 BFGS: 16 14:55:57 -309.042505 0.004613 BFGS: 17 14:55:57 -309.042508 0.003907 BFGS: 18 14:55:57 -309.042509 0.003694 BFGS: 19 14:55:57 -309.042512 0.003167 BFGS: 20 14:55:57 -309.042516 0.002977 BFGS: 21 14:55:57 -309.042522 0.003305 BFGS: 22 14:55:57 -309.042525 0.001903 BFGS: 23 14:55:57 -309.042526 0.000463 BFGS: 24 14:55:57 -309.042526 0.000039 BFGS: 25 14:55:57 -309.042526 0.000009 BFGS: 26 14:55:57 -309.042526 0.000002 BFGS: 27 14:55:57 -309.042526 0.000000 BFGS: 28 14:55:57 -309.042526 0.000000 BFGS: 29 14:55:57 -309.042526 0.000000 Minimization converged after 29 steps. Maximum force component: 4.381458566330804e-09 eV/Angstrom Maximum stress component: 3.146004574441523e-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 = [[3.78468522e-31 7.47133460e-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] [4.80817496e-31 9.39576927e-31 6.72818196e-01] [0.00000000e+00 4.61298310e-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] [5.00539869e-31 9.96177946e-31 7.07688273e-01] [0.00000000e+00 4.01867240e-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] [5.49585012e-31 1.06975927e-30 7.68544611e-01] [0.00000000e+00 3.31115965e-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] [5.75813781e-31 1.13202039e-30 8.03516263e-01] [0.00000000e+00 2.94325302e-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] [6.00553152e-31 1.24522243e-30 9.10942846e-01] [0.00000000e+00 1.29474833e-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] [6.60539344e-31 1.33578406e-30 9.46125907e-01] [0.00000000e+00 7.99489403e-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([[2.514580670004112, 5.570052765648175e-19, -2.3186537218990613e-18], [-1.257290335002056, 2.1776907400888574, -6.09260306976357e-18], [-3.990593443576628e-17, -1.4407713358080345e-16, 43.20483558979793]]) forces = [[ 3.95311680e-27 1.42736880e-26 -4.28020711e-09] [-3.95311680e-27 -1.42735925e-26 4.28020711e-09] [ 3.95322700e-27 1.42734017e-26 -4.28020711e-09] [-3.95324077e-27 -1.42734971e-26 4.28020711e-09] [ 3.95328210e-27 1.42734971e-26 -4.28020711e-09] [-3.95336475e-27 -1.42736403e-26 4.28020711e-09] [ 2.91992358e-27 1.05416535e-26 -3.16118539e-09] [-2.92003378e-27 -1.05416535e-26 3.16118539e-09] [ 2.91989603e-27 1.05416774e-26 -3.16118539e-09] [-2.92003378e-27 -1.05416535e-26 3.16118539e-09] [ 2.91997868e-27 1.05416535e-26 -3.16118539e-09] [-2.91997868e-27 -1.05416535e-26 3.16118539e-09] [-2.62498320e-27 -9.47834877e-27 2.84223605e-09] [ 2.62479035e-27 9.47832492e-27 -2.84223605e-09] [-2.62501075e-27 -9.47832492e-27 2.84223605e-09] [ 2.62499698e-27 9.47832492e-27 -2.84223605e-09] [-2.62505208e-27 -9.47822948e-27 2.84223605e-09] [ 2.62499698e-27 9.47832492e-27 -2.84223605e-09] [-3.04404905e-27 -1.09894960e-26 3.29545261e-09] [ 3.04404905e-27 1.09893051e-26 -3.29545261e-09] [-3.04396639e-27 -1.09894482e-26 3.29545261e-09] [ 3.04415925e-27 1.09893051e-26 -3.29545261e-09] [-3.04410415e-27 -1.09894005e-26 3.29545261e-09] [ 3.04403527e-27 1.09892812e-26 -3.29545261e-09] [ 4.04700914e-27 1.46108348e-26 -4.38145857e-09] [-4.04713312e-27 -1.46110495e-26 4.38145857e-09] [ 4.04680251e-27 1.46108586e-26 -4.38145857e-09] [-4.04713312e-27 -1.46110495e-26 4.38145857e-09] [ 4.04689893e-27 1.46108586e-26 -4.38145857e-09] [-4.04713312e-27 -1.46110495e-26 4.38145857e-09] [ 6.97564905e-29 2.52144519e-28 -7.55827021e-11] [-6.97289398e-29 -2.52001361e-28 7.55827021e-11] [ 6.97564905e-29 2.52144519e-28 -7.55827021e-11] [-6.98942443e-29 -2.52096800e-28 7.55827021e-11] [ 6.98666935e-29 2.51953642e-28 -7.55827021e-11] [-6.99211493e-29 -2.52049080e-28 7.55827021e-11] [-3.72000201e-27 -1.34312066e-26 4.02761265e-09] [ 3.71989181e-27 1.34312543e-26 -4.02761265e-09] [-3.71986426e-27 -1.34312543e-26 4.02761265e-09] [ 3.71997446e-27 1.34312543e-26 -4.02761265e-09] [-3.71997446e-27 -1.34312543e-26 4.02761265e-09] [ 3.71985048e-27 1.34312543e-26 -4.02761265e-09]] stress = [ 2.27013539e-11 2.27013539e-11 -3.14600457e-10 -3.37510573e-26 5.65059628e-26 7.43454036e-27] energy per atom = -7.358155381806971 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0