element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3792'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.3792, 0, 0], [0, 4.3792, 0], [0, 0, 4.3792]] ========================================= Step Time Energy fmax BFGS: 0 09:35:13 -107.640271 11.8741 BFGS: 1 09:35:13 -109.369313 11.1572 BFGS: 2 09:35:13 -110.980236 10.2963 BFGS: 3 09:35:14 -112.450069 9.2728 BFGS: 4 09:35:14 -113.752918 8.0662 BFGS: 5 09:35:14 -114.859622 6.6535 BFGS: 6 09:35:14 -115.743220 5.0875 BFGS: 7 09:35:14 -116.367163 3.1857 BFGS: 8 09:35:14 -116.684269 0.9907 BFGS: 9 09:35:14 -116.714619 0.1056 BFGS: 10 09:35:14 -116.714953 0.0030 BFGS: 11 09:35:14 -116.714953 0.0000 BFGS: 12 09:35:14 -116.714953 0.0000 Minimization converged after 12 steps. Maximum force component: 3.1366422000884076e-30 eV/Angstrom Maximum stress component: 7.842551967808154e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[5.13430463e-34 2.56790874e-34 5.13605043e-34] [2.58090053e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.85674611e-34] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.149043166236449, -7.112294222360678e-33, 1.075529546524252e-33], [1.1398040486236342e-34, 4.149043166236449, -7.686253578022124e-18], [-6.2772217462320145e-34, -7.686253578022125e-18, 4.149043166236449]]) forces = [[-1.36375748e-31 -1.36375748e-31 2.52641040e-49] [-1.36375748e-31 -1.36375748e-31 1.36375748e-31] [-1.36375748e-31 -1.36375748e-31 1.36375748e-31] [-1.36375748e-31 -1.36375748e-31 1.36375748e-31] [ 8.18254487e-31 9.54630235e-31 3.13664220e-30] [-1.53422716e-30 -2.04563622e-30 5.45502991e-31] [ 3.40939370e-32 1.36375748e-30 -1.77288472e-30] [-1.50013323e-30 -4.09127243e-31 1.09100598e-30]] stress = [-7.84255197e-11 -7.84255197e-11 -7.84255197e-11 3.09916439e-28 7.63753611e-33 4.40349329e-50] energy per atom = -14.58936913481359 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0