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 17:42:54 -77.361373 14.2108 BFGS: 1 17:42:54 -85.146845 5.0339 BFGS: 2 17:42:54 -86.689143 2.3480 BFGS: 3 17:42:54 -87.002129 2.0763 BFGS: 4 17:42:54 -87.272187 1.8830 BFGS: 5 17:42:54 -87.532322 1.7258 BFGS: 6 17:42:54 -87.787000 1.5868 BFGS: 7 17:42:54 -88.034104 1.4585 BFGS: 8 17:42:54 -88.270512 1.3670 BFGS: 9 17:42:54 -88.493304 1.3091 BFGS: 10 17:42:54 -88.700130 1.2248 BFGS: 11 17:42:54 -88.889255 1.1225 BFGS: 12 17:42:54 -89.059492 1.0082 BFGS: 13 17:42:54 -89.210080 0.8860 BFGS: 14 17:42:54 -89.340576 0.7590 BFGS: 15 17:42:54 -89.450765 0.6294 BFGS: 16 17:42:54 -89.540595 0.4987 BFGS: 17 17:42:54 -89.610126 0.3683 BFGS: 18 17:42:54 -89.659502 0.2393 BFGS: 19 17:42:54 -89.688937 0.1127 BFGS: 20 17:42:54 -89.698712 0.0086 BFGS: 21 17:42:54 -89.698716 0.0066 BFGS: 22 17:42:54 -89.698719 0.0016 BFGS: 23 17:42:54 -89.698719 0.0002 BFGS: 24 17:42:54 -89.698719 0.0000 BFGS: 25 17:42:54 -89.698719 0.0000 BFGS: 26 17:42:54 -89.698719 0.0000 BFGS: 27 17:42:54 -89.698719 0.0000 Minimization converged after 27 steps. Maximum force component: 1.0192735772134392e-10 eV/Angstrom Maximum stress component: 8.444725167236456e-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([[5.167401206037229, -2.35998895844553e-32, 6.301046918330841e-33], [1.3316687519305136e-32, 5.167401206037229, -1.7433868270719726e-18], [-5.306576859350323e-32, -1.7433868270719117e-18, 5.167401206037229]]) forces = [[-1.01927358e-10 -1.01927358e-10 -1.01927358e-10] [ 1.01927358e-10 1.01927358e-10 -1.01927358e-10] [ 1.01927358e-10 -1.01927358e-10 1.01927358e-10] [-1.01927358e-10 1.01927358e-10 1.01927358e-10] [-1.01927358e-10 -1.01927358e-10 1.01927358e-10] [ 1.01927358e-10 1.01927358e-10 1.01927358e-10] [-1.01927358e-10 1.01927358e-10 -1.01927358e-10] [ 1.01927358e-10 -1.01927358e-10 -1.01927358e-10] [-1.01927358e-10 -1.01927358e-10 -1.01927358e-10] [ 1.01927358e-10 1.01927358e-10 -1.01927358e-10] [ 1.01927358e-10 -1.01927358e-10 1.01927358e-10] [-1.01927358e-10 1.01927358e-10 1.01927358e-10] [-1.01927358e-10 -1.01927358e-10 1.01927358e-10] [ 1.01927358e-10 1.01927358e-10 1.01927358e-10] [-1.01927358e-10 1.01927358e-10 -1.01927358e-10] [ 1.01927358e-10 -1.01927358e-10 -1.01927358e-10]] stress = [-8.44472517e-12 -8.44472517e-12 -8.44472517e-12 -1.81115452e-27 6.15481257e-34 2.78818535e-49] energy per atom = -5.606169938043293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0