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 15:03:39 -13.357068 5.329837 BFGS: 1 15:03:39 -14.139538 5.103820 BFGS: 2 15:03:39 -14.888425 4.882078 BFGS: 3 15:03:39 -15.604369 4.664564 BFGS: 4 15:03:39 -16.288003 4.451260 BFGS: 5 15:03:39 -16.939957 4.242154 BFGS: 6 15:03:40 -17.560854 4.037172 BFGS: 7 15:03:40 -18.151315 3.836302 BFGS: 8 15:03:40 -18.711951 3.639523 BFGS: 9 15:03:40 -19.243371 3.446746 BFGS: 10 15:03:40 -19.746177 3.257976 BFGS: 11 15:03:40 -20.220964 3.073167 BFGS: 12 15:03:40 -20.668322 2.892266 BFGS: 13 15:03:40 -21.088836 2.715210 BFGS: 14 15:03:40 -21.483079 2.542003 BFGS: 15 15:03:40 -21.851623 2.372543 BFGS: 16 15:03:40 -22.195031 2.206847 BFGS: 17 15:03:40 -22.513858 2.044808 BFGS: 18 15:03:40 -22.808652 1.886393 BFGS: 19 15:03:40 -23.079955 1.731578 BFGS: 20 15:03:40 -23.328300 1.580274 BFGS: 21 15:03:40 -23.554211 1.432464 BFGS: 22 15:03:40 -23.758208 1.288060 BFGS: 23 15:03:40 -23.940799 1.147029 BFGS: 24 15:03:41 -24.102485 1.009331 BFGS: 25 15:03:41 -24.243760 0.874865 BFGS: 26 15:03:41 -24.365107 0.743628 BFGS: 27 15:03:41 -24.467004 0.615521 BFGS: 28 15:03:41 -24.549916 0.490494 BFGS: 29 15:03:41 -24.614303 0.368499 BFGS: 30 15:03:41 -24.660613 0.249461 BFGS: 31 15:03:41 -24.689288 0.133340 BFGS: 32 15:03:41 -24.700758 0.020070 BFGS: 33 15:03:41 -24.701029 0.000290 BFGS: 34 15:03:41 -24.701029 0.000001 BFGS: 35 15:03:41 -24.701029 0.000000 Minimization converged after 35 steps. Maximum force component: 1.9628695099396516e-30 eV/Angstrom Maximum stress component: 2.231306731825055e-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([[5.308229786548671, -1.624121925439798e-34, -1.771263148834464e-34], [-2.5913496742333856e-33, 5.308229786548671, 1.0699741916203047e-18], [-2.1729971429361546e-33, 1.0699741916203076e-18, 5.308229786548671]]) forces = [[-4.79812547e-31 1.30857967e-31 -7.63338143e-31] [ 4.36193224e-31 -1.79929705e-31 3.05335257e-31] [ 1.83201154e-30 -2.61715935e-31 -1.74477290e-31] [-4.87991170e-31 -7.41528482e-31 1.22134103e-30] [ 8.72386449e-32 -4.79812547e-31 1.35219900e-30] [-9.16005771e-31 7.49707104e-32 1.74477290e-31] [-2.61715935e-31 -8.72386449e-32 -1.75846002e-50] [-5.67051192e-31 7.52433312e-31 -1.74477290e-31] [-4.36193224e-32 -9.16005771e-31 1.42171729e-30] [-1.44489006e-30 -8.72386449e-32 -7.85147804e-31] [ 8.72386449e-31 -1.75846002e-50 -8.72386449e-32] [ 2.61715935e-31 -1.00324442e-30 -2.31727650e-31] [-4.79812547e-31 1.30857967e-31 -6.97909159e-31] [-1.13410238e-30 1.96286951e-30 -1.63572459e-32] [ 5.23431869e-31 5.61598776e-31 8.28767126e-31] [-6.97909159e-31 8.72386449e-31 -3.48954580e-31]] stress = [-2.23130673e-12 -2.23130673e-12 -2.23130673e-12 -5.37161490e-30 1.45814185e-34 3.97878693e-51] energy per atom = -1.5438142933830588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0