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_001 ==== 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 15:56:00 -77.361373 14.210837 BFGS: 1 15:56:00 -85.146845 5.033913 BFGS: 2 15:56:00 -86.689143 2.348013 BFGS: 3 15:56:00 -87.002129 2.076260 BFGS: 4 15:56:00 -87.272187 1.883005 BFGS: 5 15:56:00 -87.532322 1.725828 BFGS: 6 15:56:00 -87.787000 1.586845 BFGS: 7 15:56:00 -88.034104 1.458452 BFGS: 8 15:56:00 -88.270512 1.367009 BFGS: 9 15:56:00 -88.493304 1.309085 BFGS: 10 15:56:00 -88.700130 1.224803 BFGS: 11 15:56:00 -88.889255 1.122524 BFGS: 12 15:56:00 -89.059492 1.008195 BFGS: 13 15:56:00 -89.210080 0.886015 BFGS: 14 15:56:00 -89.340576 0.759005 BFGS: 15 15:56:00 -89.450765 0.629363 BFGS: 16 15:56:00 -89.540595 0.498707 BFGS: 17 15:56:00 -89.610126 0.368323 BFGS: 18 15:56:00 -89.659502 0.239279 BFGS: 19 15:56:00 -89.688937 0.112747 BFGS: 20 15:56:00 -89.698712 0.008578 BFGS: 21 15:56:00 -89.698716 0.006556 BFGS: 22 15:56:00 -89.698719 0.001603 BFGS: 23 15:56:00 -89.698719 0.000186 BFGS: 24 15:56:00 -89.698719 0.000009 BFGS: 25 15:56:00 -89.698719 0.000001 BFGS: 26 15:56:00 -89.698719 0.000000 BFGS: 27 15:56:00 -89.698719 0.000000 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