element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 16:42:38 -77.361373 14.210837 BFGS: 1 16:42:38 -85.146845 5.033913 BFGS: 2 16:42:38 -86.689143 2.348013 BFGS: 3 16:42:38 -87.002129 2.076260 BFGS: 4 16:42:38 -87.272187 1.883005 BFGS: 5 16:42:38 -87.532322 1.725828 BFGS: 6 16:42:38 -87.787000 1.586845 BFGS: 7 16:42:38 -88.034104 1.458452 BFGS: 8 16:42:38 -88.270512 1.367009 BFGS: 9 16:42:38 -88.493304 1.309085 BFGS: 10 16:42:38 -88.700130 1.224803 BFGS: 11 16:42:39 -88.889255 1.122524 BFGS: 12 16:42:39 -89.059492 1.008195 BFGS: 13 16:42:39 -89.210080 0.886015 BFGS: 14 16:42:39 -89.340576 0.759005 BFGS: 15 16:42:39 -89.450765 0.629363 BFGS: 16 16:42:39 -89.540595 0.498707 BFGS: 17 16:42:39 -89.610126 0.368323 BFGS: 18 16:42:39 -89.659502 0.239279 BFGS: 19 16:42:39 -89.688937 0.112747 BFGS: 20 16:42:39 -89.698712 0.008578 BFGS: 21 16:42:39 -89.698716 0.006556 BFGS: 22 16:42:39 -89.698719 0.001603 BFGS: 23 16:42:39 -89.698719 0.000186 BFGS: 24 16:42:39 -89.698719 0.000009 BFGS: 25 16:42:39 -89.698719 0.000001 BFGS: 26 16:42:39 -89.698719 0.000000 BFGS: 27 16:42:39 -89.698719 0.000000 Minimization converged after 27 steps. Maximum force component: 1.0191028247275314e-10 eV/Angstrom Maximum stress component: 8.446278022838131e-12 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'] basis = [[0.17008569 0.17008569 0.17008569] [0.82991431 0.82991431 0.17008569] [0.82991431 0.17008569 0.82991431] [0.17008569 0.82991431 0.82991431] [0.17008569 0.17008569 0.82991431] [0.82991431 0.82991431 0.82991431] [0.17008569 0.82991431 0.17008569] [0.82991431 0.17008569 0.17008569] [0.67008569 0.67008569 0.67008569] [0.32991431 0.32991431 0.67008569] [0.32991431 0.67008569 0.32991431] [0.67008569 0.32991431 0.32991431] [0.67008569 0.67008569 0.32991431] [0.32991431 0.32991431 0.32991431] [0.67008569 0.32991431 0.67008569] [0.32991431 0.67008569 0.67008569]] cellpar = Cell([[5.167401206037228, -1.6561390188108498e-32, 4.884057300360827e-34], [-1.2782787732266576e-32, 5.167401206037228, -3.786695220181735e-18], [3.1761954435504873e-34, -3.786695220181735e-18, 5.167401206037228]]) forces = [[-1.01910282e-10 -1.01910282e-10 -1.01910282e-10] [ 1.01910282e-10 1.01910282e-10 -1.01910282e-10] [ 1.01910282e-10 -1.01910282e-10 1.01910282e-10] [-1.01910282e-10 1.01910282e-10 1.01910282e-10] [-1.01910282e-10 -1.01910282e-10 1.01910282e-10] [ 1.01910282e-10 1.01910282e-10 1.01910282e-10] [-1.01910282e-10 1.01910282e-10 -1.01910282e-10] [ 1.01910282e-10 -1.01910282e-10 -1.01910282e-10] [-1.01910282e-10 -1.01910282e-10 -1.01910282e-10] [ 1.01910282e-10 1.01910282e-10 -1.01910282e-10] [ 1.01910282e-10 -1.01910282e-10 1.01910282e-10] [-1.01910282e-10 1.01910282e-10 1.01910282e-10] [-1.01910282e-10 -1.01910282e-10 1.01910282e-10] [ 1.01910282e-10 1.01910282e-10 1.01910282e-10] [-1.01910282e-10 1.01910282e-10 -1.01910282e-10] [ 1.01910282e-10 -1.01910282e-10 -1.01910282e-10]] stress = [-8.44627802e-12 -8.44627802e-12 -8.44627802e-12 -3.94958418e-30 -7.69351571e-34 1.00382898e-51] energy per atom = -5.606169938043292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0