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 15:45:25 -207.524426 12.6036 BFGS: 1 15:45:25 -214.293665 4.7802 BFGS: 2 15:45:25 -215.103890 1.5786 BFGS: 3 15:45:25 -215.220219 1.6816 BFGS: 4 15:45:25 -215.345453 1.6678 BFGS: 5 15:45:26 -215.437232 1.5832 BFGS: 6 15:45:26 -215.516281 1.4749 BFGS: 7 15:45:26 -215.587454 1.3572 BFGS: 8 15:45:26 -215.652792 1.2365 BFGS: 9 15:45:26 -215.713292 1.1152 BFGS: 10 15:45:26 -215.769425 0.9946 BFGS: 11 15:45:26 -215.821318 0.8751 BFGS: 12 15:45:26 -215.868874 0.7570 BFGS: 13 15:45:26 -215.911849 0.6404 BFGS: 14 15:45:26 -215.949892 0.5253 BFGS: 15 15:45:26 -215.982582 0.4119 BFGS: 16 15:45:26 -216.009432 0.3005 BFGS: 17 15:45:26 -216.029883 0.2213 BFGS: 18 15:45:26 -216.043253 0.1316 BFGS: 19 15:45:26 -216.048449 0.0410 BFGS: 20 15:45:26 -216.048894 0.0390 BFGS: 21 15:45:26 -216.049456 0.0266 BFGS: 22 15:45:27 -216.049490 0.0237 BFGS: 23 15:45:27 -216.049550 0.0220 BFGS: 24 15:45:27 -216.049645 0.0252 BFGS: 25 15:45:27 -216.049792 0.0220 BFGS: 26 15:45:27 -216.049896 0.0111 BFGS: 27 15:45:27 -216.049927 0.0021 BFGS: 28 15:45:27 -216.049929 0.0003 BFGS: 29 15:45:27 -216.049929 0.0002 BFGS: 30 15:45:27 -216.049929 0.0001 BFGS: 31 15:45:27 -216.049929 0.0000 BFGS: 32 15:45:27 -216.049929 0.0000 BFGS: 33 15:45:27 -216.049929 0.0000 BFGS: 34 15:45:27 -216.049929 0.0000 BFGS: 35 15:45:28 -216.049929 0.0000 Minimization converged after 35 steps. Maximum force component: 5.843973065052024e-09 eV/Angstrom Maximum stress component: 1.8409413384974321e-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([[2.4987335802512867, 5.943950956197131e-18, -1.9280694615314218e-16], [-1.249366790125643, 2.1639667577868558, 1.9273091221894618e-16], [-2.624524711920664e-15, 1.3870891491222912e-15, 32.01750532114953]]) forces = [[ 3.98896446e-25 -2.10821077e-25 -4.86627617e-09] [-3.98896446e-25 2.10821077e-25 4.86627617e-09] [ 3.98896446e-25 -2.10821077e-25 -4.86627617e-09] [-3.98896582e-25 2.10821171e-25 4.86627617e-09] [ 3.98896446e-25 -2.10821077e-25 -4.86627617e-09] [-3.98896437e-25 2.10821077e-25 4.86627617e-09] [-3.04081680e-25 1.60710523e-25 3.70960406e-09] [ 3.04081604e-25 -1.60710333e-25 -3.70960406e-09] [-3.04081632e-25 1.60710381e-25 3.70960406e-09] [ 3.04081871e-25 -1.60710381e-25 -3.70960406e-09] [-3.04081823e-25 1.60710476e-25 3.70960406e-09] [ 3.04081741e-25 -1.60710428e-25 -3.70960406e-09] [-4.79040110e-25 2.53177869e-25 5.84397307e-09] [ 4.79039918e-25 -2.53177537e-25 -5.84397307e-09] [-4.79039891e-25 2.53177679e-25 5.84397307e-09] [ 4.79039891e-25 -2.53177490e-25 -5.84397307e-09] [-4.79040014e-25 2.53177608e-25 5.84397307e-09] [ 4.79039945e-25 -2.53177490e-25 -5.84397307e-09] [-1.31781831e-25 6.96479796e-26 1.60765050e-09] [ 1.31781612e-25 -6.96479796e-26 -1.60765050e-09] [-1.31781885e-25 6.96480744e-26 1.60765050e-09] [ 1.31781612e-25 -6.96479796e-26 -1.60765050e-09] [-1.31781885e-25 6.96480744e-26 1.60765050e-09] [ 1.31781803e-25 -6.96480744e-26 -1.60765050e-09] [ 1.51096473e-25 -7.98561706e-26 -1.84327464e-09] [-1.51096473e-25 7.98558861e-26 1.84327464e-09] [ 1.51096637e-25 -7.98559810e-26 -1.84327464e-09] [-1.51096473e-25 7.98561706e-26 1.84327464e-09] [ 1.51096418e-25 -7.98560758e-26 -1.84327464e-09] [-1.51096637e-25 7.98560284e-26 1.84327464e-09]] stress = [ 6.77859006e-11 6.77859006e-11 -1.84094134e-10 -9.56462926e-25 1.65710122e-24 -2.22053652e-26] energy per atom = -7.201664316414528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0