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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001 ==== 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 16:39:22 -295.858529 12.580795 BFGS: 1 16:39:22 -302.746561 4.734009 BFGS: 2 16:39:22 -303.669342 1.085375 BFGS: 3 16:39:22 -303.778788 1.146672 BFGS: 4 16:39:22 -303.865306 1.138000 BFGS: 5 16:39:22 -303.915324 1.069692 BFGS: 6 16:39:23 -303.969316 0.988880 BFGS: 7 16:39:23 -304.022290 0.908390 BFGS: 8 16:39:23 -304.073029 0.829295 BFGS: 9 16:39:23 -304.120333 0.751506 BFGS: 10 16:39:24 -304.163531 0.675004 BFGS: 11 16:39:24 -304.202434 0.599719 BFGS: 12 16:39:24 -304.237147 0.525596 BFGS: 13 16:39:24 -304.267908 0.452578 BFGS: 14 16:39:24 -304.294986 0.380629 BFGS: 15 16:39:24 -304.318627 0.309728 BFGS: 16 16:39:24 -304.339025 0.239880 BFGS: 17 16:39:24 -304.356314 0.171123 BFGS: 18 16:39:24 -304.370552 0.157970 BFGS: 19 16:39:24 -304.381705 0.161436 BFGS: 20 16:39:25 -304.389553 0.139882 BFGS: 21 16:39:25 -304.392715 0.099391 BFGS: 22 16:39:25 -304.394922 0.042840 BFGS: 23 16:39:25 -304.395738 0.013408 BFGS: 24 16:39:25 -304.395830 0.009049 BFGS: 25 16:39:25 -304.395836 0.008344 BFGS: 26 16:39:26 -304.395840 0.007922 BFGS: 27 16:39:26 -304.395854 0.006534 BFGS: 28 16:39:26 -304.395875 0.005193 BFGS: 29 16:39:26 -304.395899 0.003581 BFGS: 30 16:39:26 -304.395912 0.002062 BFGS: 31 16:39:26 -304.395914 0.000626 BFGS: 32 16:39:26 -304.395914 0.000198 BFGS: 33 16:39:26 -304.395914 0.000092 BFGS: 34 16:39:26 -304.395914 0.000019 BFGS: 35 16:39:26 -304.395914 0.000002 BFGS: 36 16:39:26 -304.395914 0.000000 BFGS: 37 16:39:26 -304.395914 0.000000 BFGS: 38 16:39:26 -304.395914 0.000000 BFGS: 39 16:39:26 -304.395914 0.000000 Minimization converged after 39 steps. Maximum force component: 9.431190061879282e-09 eV/Angstrom Maximum stress component: 2.2041068458902482e-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 = [[0.00000000e+00 1.13633641e-30 5.17378060e-01] [0.00000000e+00 1.01663372e-16 4.82621940e-01] [6.66666667e-01 3.33333333e-01 8.50711394e-01] [6.66666667e-01 3.33333333e-01 8.15955273e-01] [3.33333333e-01 6.66666667e-01 1.84044727e-01] [3.33333333e-01 6.66666667e-01 1.49288606e-01] [0.00000000e+00 9.99976039e-31 6.72537002e-01] [0.00000000e+00 8.63615670e-31 3.27462998e-01] [6.66666667e-01 3.33333333e-01 5.87033578e-03] [6.66666667e-01 3.33333333e-01 6.60796331e-01] [3.33333333e-01 6.66666667e-01 3.39203669e-01] [3.33333333e-01 6.66666667e-01 9.94129664e-01] [0.00000000e+00 2.36357973e-30 7.06691661e-01] [0.00000000e+00 6.81801845e-31 2.93308339e-01] [6.66666667e-01 3.33333333e-01 4.00249941e-02] [6.66666667e-01 3.33333333e-01 6.26641673e-01] [3.33333333e-01 6.66666667e-01 3.73358327e-01] [3.33333333e-01 6.66666667e-01 9.59975006e-01] [0.00000000e+00 1.36360369e-30 7.70110573e-01] [0.00000000e+00 5.22714748e-31 2.29889427e-01] [6.66666667e-01 3.33333333e-01 1.03443906e-01] [6.66666667e-01 3.33333333e-01 5.63222760e-01] [3.33333333e-01 6.66666667e-01 4.36777240e-01] [3.33333333e-01 6.66666667e-01 8.96556094e-01] [0.00000000e+00 1.90904517e-30 8.04292390e-01] [0.00000000e+00 2.95447466e-31 1.95707610e-01] [6.66666667e-01 3.33333333e-01 1.37625723e-01] [6.66666667e-01 3.33333333e-01 5.29040944e-01] [3.33333333e-01 6.66666667e-01 4.70959056e-01] [3.33333333e-01 6.66666667e-01 8.62374277e-01] [0.00000000e+00 2.09085899e-30 9.10401416e-01] [0.00000000e+00 2.49994010e-31 8.95985843e-02] [6.66666667e-01 3.33333333e-01 2.43734749e-01] [6.66666667e-01 3.33333333e-01 4.22931918e-01] [3.33333333e-01 6.66666667e-01 5.77068082e-01] [3.33333333e-01 6.66666667e-01 7.56265251e-01] [0.00000000e+00 1.18178986e-30 9.46125987e-01] [0.00000000e+00 4.54534563e-32 5.38740134e-02] [6.66666667e-01 3.33333333e-01 2.79459320e-01] [6.66666667e-01 3.33333333e-01 3.87207347e-01] [3.33333333e-01 6.66666667e-01 6.12792653e-01] [3.33333333e-01 6.66666667e-01 7.20540680e-01]] cellpar = Cell([[2.50502983091705, 4.181630071953815e-18, -1.2467563132167113e-15], [-1.252514915458525, 2.1694194708120027, 6.827223165039941e-16], [-2.172237901559365e-14, 1.3946310498457307e-15, 44.39749425991437]]) forces = [[ 2.37618496e-24 -1.52556523e-25 -4.85658954e-09] [-2.37618542e-24 1.52557046e-25 4.85658954e-09] [ 2.37618515e-24 -1.52556190e-25 -4.85658954e-09] [-2.37618520e-24 1.52557046e-25 4.85658954e-09] [ 2.37618482e-24 -1.52556475e-25 -4.85658954e-09] [-2.37618540e-24 1.52556998e-25 4.85658954e-09] [-6.17288598e-25 3.96314433e-26 1.26165037e-09] [ 6.17288557e-25 -3.96319662e-26 -1.26165037e-09] [-6.17288708e-25 3.96314433e-26 1.26165037e-09] [ 6.17288433e-25 -3.96319187e-26 -1.26165037e-09] [-6.17288763e-25 3.96317286e-26 1.26165037e-09] [ 6.17288433e-25 -3.96319187e-26 -1.26165037e-09] [-8.25992885e-25 5.30307875e-26 1.68821438e-09] [ 8.25993186e-25 -5.30306449e-26 -1.68821438e-09] [-8.25992802e-25 5.30307399e-26 1.68821438e-09] [ 8.25993159e-25 -5.30306924e-26 -1.68821438e-09] [-8.25992802e-25 5.30307399e-26 1.68821438e-09] [ 8.25993077e-25 -5.30306449e-26 -1.68821438e-09] [ 7.38842896e-25 -4.74354487e-26 -1.51009063e-09] [-7.38842759e-25 4.74356864e-26 1.51009063e-09] [ 7.38842622e-25 -4.74355438e-26 -1.51009063e-09] [-7.38842567e-25 4.74356389e-26 1.51009063e-09] [ 7.38842951e-25 -4.74355438e-26 -1.51009063e-09] [-7.38842677e-25 4.74356389e-26 1.51009063e-09] [-2.02276936e-24 1.29866815e-25 4.13425557e-09] [ 2.02276905e-24 -1.29867243e-25 -4.13425557e-09] [-2.02276900e-24 1.29866863e-25 4.13425557e-09] [ 2.02276903e-24 -1.29867196e-25 -4.13425557e-09] [-2.02276897e-24 1.29866720e-25 4.13425557e-09] [ 2.02276875e-24 -1.29867101e-25 -4.13425557e-09] [-4.61440241e-24 2.96256145e-25 9.43119006e-09] [ 4.61440214e-24 -2.96256335e-25 -9.43119006e-09] [-4.61440225e-24 2.96256050e-25 9.43119006e-09] [ 4.61440219e-24 -2.96256525e-25 -9.43119006e-09] [-4.61440249e-24 2.96256145e-25 9.43119006e-09] [ 4.61440216e-24 -2.96256383e-25 -9.43119006e-09] [ 2.53194358e-24 -1.62557362e-25 -5.17493633e-09] [-2.53194341e-24 1.62557267e-25 5.17493633e-09] [ 2.53194349e-24 -1.62557315e-25 -5.17493633e-09] [-2.53194352e-24 1.62557457e-25 5.17493633e-09] [ 2.53194336e-24 -1.62557267e-25 -5.17493633e-09] [-2.53194340e-24 1.62557362e-25 5.17493633e-09]] stress = [ 2.20410685e-10 2.20410685e-10 1.91087347e-10 1.13301416e-23 -1.94424820e-23 5.93091170e-26] energy per atom = -7.247521765736717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0