element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 14:52:18 -207.524426 12.603637 BFGS: 1 14:52:18 -214.293665 4.780194 BFGS: 2 14:52:18 -215.103890 1.578622 BFGS: 3 14:52:18 -215.220219 1.681567 BFGS: 4 14:52:18 -215.345453 1.667800 BFGS: 5 14:52:18 -215.437232 1.583201 BFGS: 6 14:52:18 -215.516281 1.474930 BFGS: 7 14:52:18 -215.587454 1.357210 BFGS: 8 14:52:18 -215.652792 1.236460 BFGS: 9 14:52:18 -215.713292 1.115180 BFGS: 10 14:52:18 -215.769425 0.994550 BFGS: 11 14:52:18 -215.821318 0.875068 BFGS: 12 14:52:18 -215.868874 0.756972 BFGS: 13 14:52:18 -215.911849 0.640374 BFGS: 14 14:52:18 -215.949892 0.525347 BFGS: 15 14:52:18 -215.982582 0.411950 BFGS: 16 14:52:18 -216.009432 0.300509 BFGS: 17 14:52:18 -216.029883 0.221264 BFGS: 18 14:52:18 -216.043253 0.131640 BFGS: 19 14:52:19 -216.048449 0.041043 BFGS: 20 14:52:19 -216.048894 0.038971 BFGS: 21 14:52:19 -216.049456 0.026607 BFGS: 22 14:52:19 -216.049490 0.023689 BFGS: 23 14:52:19 -216.049550 0.021971 BFGS: 24 14:52:19 -216.049645 0.025165 BFGS: 25 14:52:19 -216.049792 0.021990 BFGS: 26 14:52:19 -216.049896 0.011055 BFGS: 27 14:52:19 -216.049927 0.002104 BFGS: 28 14:52:19 -216.049929 0.000339 BFGS: 29 14:52:19 -216.049929 0.000153 BFGS: 30 14:52:19 -216.049929 0.000067 BFGS: 31 14:52:19 -216.049929 0.000015 BFGS: 32 14:52:19 -216.049929 0.000001 BFGS: 33 14:52:19 -216.049929 0.000000 BFGS: 34 14:52:20 -216.049929 0.000000 BFGS: 35 14:52:20 -216.049929 0.000000 Minimization converged after 35 steps. Maximum force component: 5.8439721234947165e-09 eV/Angstrom Maximum stress component: 1.8409708376834738e-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'] basis = [[0.00000000e+00 0.00000000e+00 5.23292790e-01] [0.00000000e+00 1.01731947e-16 4.76707210e-01] [6.66666667e-01 3.33333333e-01 8.56626124e-01] [6.66666667e-01 3.33333333e-01 8.10040543e-01] [3.33333333e-01 6.66666667e-01 1.89959457e-01] [3.33333333e-01 6.66666667e-01 1.43373876e-01] [7.38768470e-18 0.00000000e+00 6.11152805e-01] [0.00000000e+00 1.01731947e-16 3.88847195e-01] [6.66666667e-01 3.33333333e-01 9.44486139e-01] [6.66666667e-01 3.33333333e-01 7.22180528e-01] [3.33333333e-01 6.66666667e-01 2.77819472e-01] [3.33333333e-01 6.66666667e-01 5.55138614e-02] [1.17652012e-17 0.00000000e+00 6.58533194e-01] [0.00000000e+00 1.01731947e-16 3.41466806e-01] [6.66666667e-01 3.33333333e-01 9.91866528e-01] [6.66666667e-01 3.33333333e-01 6.74800139e-01] [3.33333333e-01 6.66666667e-01 3.25199861e-01] [3.33333333e-01 6.66666667e-01 8.13347232e-03] [0.00000000e+00 0.00000000e+00 8.75846199e-01] [0.00000000e+00 0.00000000e+00 1.24153801e-01] [6.66666667e-01 3.33333333e-01 2.09179532e-01] [6.66666667e-01 3.33333333e-01 4.57487134e-01] [3.33333333e-01 6.66666667e-01 5.42512866e-01] [3.33333333e-01 6.66666667e-01 7.90820468e-01] [0.00000000e+00 0.00000000e+00 9.25356194e-01] [0.00000000e+00 0.00000000e+00 7.46438059e-02] [6.66666667e-01 3.33333333e-01 2.58689527e-01] [6.66666667e-01 3.33333333e-01 4.07977139e-01] [3.33333333e-01 6.66666667e-01 5.92022861e-01] [3.33333333e-01 6.66666667e-01 7.41310473e-01]] cellpar = Cell([[2.498733580251287, 4.9376931333139114e-18, -2.851014314099457e-16], [-1.2493667901256431, 2.163966757786856, 2.8502539747575264e-16], [-3.8013567109317636e-15, 2.066533420542362e-15, 32.01750532114953]]) forces = [[ 5.77765366e-25 -3.14091120e-25 -4.86631763e-09] [-5.77765804e-25 3.14091120e-25 4.86631763e-09] [ 5.77765366e-25 -3.14091120e-25 -4.86631763e-09] [-5.77765311e-25 3.14091120e-25 4.86631763e-09] [ 5.77765366e-25 -3.14091120e-25 -4.86631763e-09] [-5.77765804e-25 3.14091120e-25 4.86631763e-09] [-4.40446357e-25 2.39440246e-25 3.70972589e-09] [ 4.40446313e-25 -2.39439985e-25 -3.70972589e-09] [-4.40446398e-25 2.39440223e-25 3.70972589e-09] [ 4.40446289e-25 -2.39440033e-25 -3.70972589e-09] [-4.40446576e-25 2.39440317e-25 3.70972589e-09] [ 4.40446316e-25 -2.39439914e-25 -3.70972589e-09] [-6.93839461e-25 3.77192146e-25 5.84397212e-09] [ 6.93839269e-25 -3.77192384e-25 -5.84397212e-09] [-6.93839488e-25 3.77192004e-25 5.84397212e-09] [ 6.93840118e-25 -3.77192526e-25 -5.84397212e-09] [-6.93839522e-25 3.77192123e-25 5.84397212e-09] [ 6.93839296e-25 -3.77192431e-25 -5.84397212e-09] [-1.90870717e-25 1.03763439e-25 1.60764227e-09] [ 1.90870553e-25 -1.03762681e-25 -1.60764227e-09] [-1.90870471e-25 1.03763202e-25 1.60764227e-09] [ 1.90870553e-25 -1.03762681e-25 -1.60764227e-09] [-1.90870471e-25 1.03763202e-25 1.60764227e-09] [ 1.90870525e-25 -1.03762728e-25 -1.60764227e-09] [ 2.18856710e-25 -1.18977376e-25 -1.84335256e-09] [-2.18856272e-25 1.18976902e-25 1.84335256e-09] [ 2.18856491e-25 -1.18976902e-25 -1.84335256e-09] [-2.18856491e-25 1.18976997e-25 1.84335256e-09] [ 2.18856710e-25 -1.18977376e-25 -1.84335256e-09] [-2.18856326e-25 1.18976902e-25 1.84335256e-09]] stress = [ 6.77891991e-11 6.77891991e-11 -1.84097084e-10 -1.38553598e-24 2.40027758e-24 -1.34473299e-26] energy per atom = -7.201664316414533 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0