element(s): ['C', 'Si'] 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: ['4.058'] 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. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.058, 0, 0], [0, 4.058, 0], [0, 0, 4.058]] ========================================= Step Time Energy fmax BFGS: 0 19:15:23 -143.497619 25.452058 BFGS: 1 19:15:23 -147.335348 25.708030 BFGS: 2 19:15:23 -151.214020 26.009720 BFGS: 3 19:15:23 -155.125815 26.134379 BFGS: 4 19:15:23 -159.050068 26.173674 BFGS: 5 19:15:23 -162.974373 26.123855 BFGS: 6 19:15:24 -166.881447 25.949972 BFGS: 7 19:15:24 -170.752766 25.644035 BFGS: 8 19:15:24 -174.567070 25.186266 BFGS: 9 19:15:24 -178.300040 24.593879 BFGS: 10 19:15:24 -181.929574 23.764421 BFGS: 11 19:15:24 -185.417983 22.707180 BFGS: 12 19:15:24 -188.728737 21.389995 BFGS: 13 19:15:24 -191.820564 19.837360 BFGS: 14 19:15:24 -194.654578 17.889620 BFGS: 15 19:15:24 -197.181460 15.678323 BFGS: 16 19:15:24 -199.331933 12.917373 BFGS: 17 19:15:24 -201.031960 9.661925 BFGS: 18 19:15:24 -202.202461 5.845207 BFGS: 19 19:15:24 -202.753701 1.391737 BFGS: 20 19:15:24 -202.783231 0.143789 BFGS: 21 19:15:24 -202.783539 0.003064 BFGS: 22 19:15:24 -202.783540 0.000007 BFGS: 23 19:15:25 -202.783540 0.000000 Minimization converged after 23 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.624270924624357e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.66875202e-49 7.66875202e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.5689132425765755, 2.3434608865586128e-32, -1.8866435379632452e-32], [1.797114242815983e-32, 3.5689132425765755, -1.0652533505989381e-17], [-6.742106996335896e-33, -1.0652533505989401e-17, 3.5689132425765755]]) 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 = [-4.62427092e-11 -4.62427092e-11 -4.62427092e-11 -1.59434019e-27 -2.17736379e-33 -1.55706449e-50] energy per atom = -25.34794243756654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0