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_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 14:54:24 -295.858529 12.580795 BFGS: 1 14:54:24 -302.746561 4.734009 BFGS: 2 14:54:24 -303.669342 1.085375 BFGS: 3 14:54:24 -303.778788 1.146672 BFGS: 4 14:54:24 -303.865306 1.138000 BFGS: 5 14:54:24 -303.915324 1.069692 BFGS: 6 14:54:24 -303.969316 0.988880 BFGS: 7 14:54:24 -304.022290 0.908390 BFGS: 8 14:54:24 -304.073029 0.829295 BFGS: 9 14:54:25 -304.120333 0.751506 BFGS: 10 14:54:25 -304.163531 0.675004 BFGS: 11 14:54:25 -304.202434 0.599719 BFGS: 12 14:54:25 -304.237147 0.525596 BFGS: 13 14:54:25 -304.267908 0.452578 BFGS: 14 14:54:25 -304.294986 0.380629 BFGS: 15 14:54:25 -304.318627 0.309728 BFGS: 16 14:54:25 -304.339025 0.239880 BFGS: 17 14:54:25 -304.356314 0.171123 BFGS: 18 14:54:25 -304.370552 0.157970 BFGS: 19 14:54:25 -304.381705 0.161436 BFGS: 20 14:54:25 -304.389553 0.139882 BFGS: 21 14:54:25 -304.392715 0.099391 BFGS: 22 14:54:25 -304.394922 0.042840 BFGS: 23 14:54:25 -304.395738 0.013408 BFGS: 24 14:54:25 -304.395830 0.009049 BFGS: 25 14:54:25 -304.395836 0.008344 BFGS: 26 14:54:25 -304.395840 0.007922 BFGS: 27 14:54:25 -304.395854 0.006534 BFGS: 28 14:54:25 -304.395875 0.005193 BFGS: 29 14:54:25 -304.395899 0.003581 BFGS: 30 14:54:25 -304.395912 0.002062 BFGS: 31 14:54:25 -304.395914 0.000626 BFGS: 32 14:54:25 -304.395914 0.000198 BFGS: 33 14:54:25 -304.395914 0.000092 BFGS: 34 14:54:25 -304.395914 0.000019 BFGS: 35 14:54:25 -304.395914 0.000002 BFGS: 36 14:54:25 -304.395914 0.000000 BFGS: 37 14:54:26 -304.395914 0.000000 BFGS: 38 14:54:26 -304.395914 0.000000 BFGS: 39 14:54:26 -304.395914 0.000000 Minimization converged after 39 steps. Maximum force component: 9.43127225354739e-09 eV/Angstrom Maximum stress component: 2.2041108890607842e-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 9.09069126e-32 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 2.27267282e-30 6.72537002e-01] [0.00000000e+00 7.49982029e-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] [1.29542351e-30 2.59084701e-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] [2.83746046e-30 6.36348388e-31 7.70110573e-01] [0.00000000e+00 5.45441476e-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 1.22724332e-30 8.04292390e-01] [0.00000000e+00 3.18174194e-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 2.90902120e-30 9.10401416e-01] [0.00000000e+00 3.74991015e-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 1.72723134e-30 9.46125987e-01] [0.00000000e+00 9.09069126e-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([[2.5050298309170502, 3.95024613645009e-18, -1.2080043068327287e-15], [-1.2525149154585251, 2.1694194708120023, 6.439714760898627e-16], [-2.1109803607986947e-14, 1.040983515985446e-15, 44.39749425991437]]) forces = [[ 2.30908659e-24 -1.13867347e-25 -4.85640092e-09] [-2.30908654e-24 1.13867251e-25 4.85640092e-09] [ 2.30908665e-24 -1.13867442e-25 -4.85640092e-09] [-2.30908654e-24 1.13867251e-25 4.85640092e-09] [ 2.30908669e-24 -1.13867418e-25 -4.85640092e-09] [-2.30908665e-24 1.13867394e-25 4.85640092e-09] [-5.99976668e-25 2.95864368e-26 1.26185272e-09] [ 5.99976613e-25 -2.95866270e-26 -1.26185272e-09] [-5.99976750e-25 2.95863893e-26 1.26185272e-09] [ 5.99976750e-25 -2.95866270e-26 -1.26185272e-09] [-5.99976668e-25 2.95864368e-26 1.26185272e-09] [ 5.99976668e-25 -2.95866270e-26 -1.26185272e-09] [-8.02688580e-25 3.95829243e-26 1.68819045e-09] [ 8.02688827e-25 -3.95829243e-26 -1.68819045e-09] [-8.02688608e-25 3.95829719e-26 1.68819045e-09] [ 8.02688937e-25 -3.95829243e-26 -1.68819045e-09] [-8.02688608e-25 3.95828768e-26 1.68819045e-09] [ 8.02689074e-25 -3.95829243e-26 -1.68819045e-09] [ 7.17907810e-25 -3.54020249e-26 -1.50988198e-09] [-7.17907933e-25 3.54020963e-26 1.50988198e-09] [ 7.17907686e-25 -3.54020487e-26 -1.50988198e-09] [-7.17907933e-25 3.54020963e-26 1.50988198e-09] [ 7.17907686e-25 -3.54020487e-26 -1.50988198e-09] [-7.17907768e-25 3.54019061e-26 1.50988198e-09] [-1.96576376e-24 9.69372819e-26 4.13433494e-09] [ 1.96576395e-24 -9.69371868e-26 -4.13433494e-09] [-1.96576393e-24 9.69372819e-26 4.13433494e-09] [ 1.96576390e-24 -9.69371392e-26 -4.13433494e-09] [-1.96576375e-24 9.69372819e-26 4.13433494e-09] [ 1.96576393e-24 -9.69371868e-26 -4.13433494e-09] [-4.48431331e-24 2.21133840e-25 9.43127225e-09] [ 4.48431345e-24 -2.21133460e-25 -9.43127225e-09] [-4.48431335e-24 2.21133888e-25 9.43127225e-09] [ 4.48431363e-24 -2.21133555e-25 -9.43127225e-09] [-4.48431345e-24 2.21133888e-25 9.43127225e-09] [ 4.48431285e-24 -2.21133698e-25 -9.43127225e-09] [ 2.46051424e-24 -1.21334835e-25 -5.17487794e-09] [-2.46051413e-24 1.21334835e-25 5.17487794e-09] [ 2.46051457e-24 -1.21334835e-25 -5.17487794e-09] [-2.46051418e-24 1.21335120e-25 5.17487794e-09] [ 2.46051451e-24 -1.21335120e-25 -5.17487794e-09] [-2.46051429e-24 1.21335120e-25 5.17487794e-09]] stress = [ 2.20411089e-10 2.20411089e-10 1.91085992e-10 1.10130529e-23 -1.88932690e-23 -6.59776950e-26] energy per atom = -7.247521765736711 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0