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 20:19:04 -177.429713 52.243010 BFGS: 1 20:19:04 -184.571739 43.154153 BFGS: 2 20:19:04 -190.424414 35.034762 BFGS: 3 20:19:05 -195.125815 27.788631 BFGS: 4 20:19:05 -198.810177 21.421110 BFGS: 5 20:19:05 -201.583340 15.666459 BFGS: 6 20:19:05 -203.542031 10.550379 BFGS: 7 20:19:05 -204.777205 6.009540 BFGS: 8 20:19:05 -205.370792 1.986850 BFGS: 9 20:19:05 -205.450196 0.175169 BFGS: 10 20:19:06 -205.450843 0.005817 BFGS: 11 20:19:06 -205.450844 0.000018 BFGS: 12 20:19:06 -205.450844 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.794323515370314e-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 1.74506658e-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 0.00000000e+00 9.29958288e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 3.49013317e-34 5.00000000e-01]] cellpar = Cell([[4.414570682567255, -1.6793248679553193e-35, 6.419885705483601e-33], [8.672887358083843e-34, 4.414570682567255, -1.3591695831399571e-17], [5.44695777176998e-33, -1.3591695831399563e-17, 4.414570682567255]]) 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 = [-1.79432352e-10 -1.79432352e-10 -1.79432352e-10 -8.74910000e-26 -1.63389430e-33 -5.90423448e-49] 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