element(s): ['C', 'V'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1908'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.1908, 0, 0], [0, 4.1908, 0], [0, 0, 4.1908]] ========================================= Step Time Energy fmax BFGS: 0 15:28:37 -177.429713 52.243010 BFGS: 1 15:28:37 -184.571739 43.154153 BFGS: 2 15:28:37 -190.424414 35.034762 BFGS: 3 15:28:37 -195.125815 27.788631 BFGS: 4 15:28:37 -198.810177 21.421110 BFGS: 5 15:28:37 -201.583340 15.666459 BFGS: 6 15:28:37 -203.542031 10.550379 BFGS: 7 15:28:37 -204.777205 6.009540 BFGS: 8 15:28:37 -205.370792 1.986850 BFGS: 9 15:28:37 -205.450196 0.175169 BFGS: 10 15:28:37 -205.450843 0.005817 BFGS: 11 15:28:37 -205.450844 0.000018 BFGS: 12 15:28:37 -205.450844 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7944203655262418e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.59786621e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.09986096e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 4.36266646e-35] [0.00000000e+00 6.54399969e-34 5.00000000e-01]] cellpar = Cell([[4.414570682567254, 1.3874130655277747e-32, -1.5381048640414337e-32], [2.695647067656319e-32, 4.414570682567254, -1.7695310236616413e-18], [6.741241737411253e-32, -1.7695310236616656e-18, 4.414570682567254]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.79442037e-10 -1.79442037e-10 -1.79442037e-10 -2.73806852e-26 -4.21650142e-34 -9.47643472e-51] energy per atom = -25.681355490984306 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0