element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:41:53 -13.357068 5.3298 BFGS: 1 16:41:53 -14.139538 5.1038 BFGS: 2 16:41:53 -14.888425 4.8821 BFGS: 3 16:41:53 -15.604369 4.6646 BFGS: 4 16:41:53 -16.288003 4.4513 BFGS: 5 16:41:53 -16.939957 4.2422 BFGS: 6 16:41:53 -17.560854 4.0372 BFGS: 7 16:41:53 -18.151315 3.8363 BFGS: 8 16:41:53 -18.711951 3.6395 BFGS: 9 16:41:53 -19.243371 3.4467 BFGS: 10 16:41:53 -19.746177 3.2580 BFGS: 11 16:41:53 -20.220964 3.0732 BFGS: 12 16:41:53 -20.668322 2.8923 BFGS: 13 16:41:53 -21.088836 2.7152 BFGS: 14 16:41:53 -21.483079 2.5420 BFGS: 15 16:41:53 -21.851623 2.3725 BFGS: 16 16:41:54 -22.195031 2.2068 BFGS: 17 16:41:54 -22.513858 2.0448 BFGS: 18 16:41:54 -22.808652 1.8864 BFGS: 19 16:41:54 -23.079955 1.7316 BFGS: 20 16:41:54 -23.328300 1.5803 BFGS: 21 16:41:54 -23.554211 1.4325 BFGS: 22 16:41:54 -23.758208 1.2881 BFGS: 23 16:41:54 -23.940799 1.1470 BFGS: 24 16:41:54 -24.102485 1.0093 BFGS: 25 16:41:54 -24.243760 0.8749 BFGS: 26 16:41:54 -24.365107 0.7436 BFGS: 27 16:41:54 -24.467004 0.6155 BFGS: 28 16:41:54 -24.549916 0.4905 BFGS: 29 16:41:54 -24.614303 0.3685 BFGS: 30 16:41:54 -24.660613 0.2495 BFGS: 31 16:41:54 -24.689288 0.1333 BFGS: 32 16:41:54 -24.700758 0.0201 BFGS: 33 16:41:54 -24.701029 0.0003 BFGS: 34 16:41:54 -24.701029 0.0000 BFGS: 35 16:41:54 -24.701029 0.0000 Minimization converged after 35 steps. Maximum force component: 1.8102018813887906e-30 eV/Angstrom Maximum stress component: 2.229811184431455e-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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.308229786548673, -7.498887938541975e-34, -3.5706622809414824e-33], [-3.821083113401331e-33, 5.308229786548673, 3.2269481349293952e-18], [-1.1704596913895863e-33, 3.2269481349293914e-18, 5.308229786548673]]) forces = [[ 1.74477290e-31 -3.70764241e-31 1.52667629e-31] [ 4.36193224e-32 -2.83525596e-31 4.03478733e-31] [ 2.82923535e-65 1.74477290e-31 -6.97909159e-31] [ 1.09048306e-31 7.30623651e-31 -3.81669071e-31] [-3.27144918e-32 8.72386449e-31 -1.30857967e-31] [ 3.38049749e-31 -6.54289837e-31 -2.83525596e-31] [ 4.36193224e-31 -4.36193224e-32 3.48954580e-31] [ 3.05335257e-31 -2.61715935e-31 4.36193224e-31] [ 1.09048306e-31 9.70529924e-31 -2.61715935e-31] [-8.94196110e-31 7.19718820e-31 3.48954580e-31] [ 8.72386449e-32 -3.05335257e-31 4.79812547e-31] [-4.14383563e-31 -3.16240088e-31 2.83525596e-31] [ 4.36193224e-32 -4.03478733e-31 2.29001443e-31] [-1.09048306e-30 -1.02505408e-30 1.22679344e-31] [ 1.81020188e-30 -1.09048306e-32 3.92573902e-31] [-2.61715935e-31 -1.74477290e-31 3.48954580e-31]] stress = [-2.22981118e-12 -2.22981118e-12 -2.22981118e-12 3.97559799e-28 -1.76343701e-61 -1.41392652e-61] energy per atom = -1.5438142933830599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0