element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 17:00:43 -68.265854 9.4168 BFGS: 1 17:00:43 -69.752857 8.6431 BFGS: 2 17:00:43 -70.976678 7.6827 BFGS: 3 17:00:43 -72.018385 6.7488 BFGS: 4 17:00:43 -72.812596 5.4878 BFGS: 5 17:00:43 -73.377948 4.2404 BFGS: 6 17:00:44 -73.706387 2.7021 BFGS: 7 17:00:44 -73.856291 1.8812 BFGS: 8 17:00:45 -73.898907 1.4935 BFGS: 9 17:00:45 -73.970642 2.1338 BFGS: 10 17:00:45 -74.052795 2.8589 BFGS: 11 17:00:46 -74.116951 3.7424 BFGS: 12 17:00:46 -73.951329 6.6542 BFGS: 13 17:00:46 -74.291550 1.8192 BFGS: 14 17:00:47 -74.419237 2.7218 BFGS: 15 17:00:47 -74.556661 3.3816 BFGS: 16 17:00:47 -74.698386 3.9912 BFGS: 17 17:00:47 -74.842199 4.5679 BFGS: 18 17:00:47 -74.985592 5.3463 BFGS: 19 17:00:47 -75.127611 6.6145 BFGS: 20 17:00:47 -75.267799 7.9539 BFGS: 21 17:00:47 -75.404226 9.3389 BFGS: 22 17:00:48 -75.536995 10.7516 BFGS: 23 17:00:48 -75.668470 12.1568 BFGS: 24 17:00:48 -75.802226 13.4708 BFGS: 25 17:00:48 -75.954126 14.6043 BFGS: 26 17:00:48 -76.146452 15.2819 BFGS: 27 17:00:48 -76.427497 14.9718 BFGS: 28 17:00:48 -76.825636 12.8964 BFGS: 29 17:00:48 -77.317885 7.9297 BFGS: 30 17:00:48 -77.587647 2.7277 BFGS: 31 17:00:48 -77.635658 0.2081 BFGS: 32 17:00:48 -77.637302 0.0753 BFGS: 33 17:00:48 -77.637452 0.0265 BFGS: 34 17:00:48 -77.637456 0.0068 BFGS: 35 17:00:48 -77.637457 0.0005 BFGS: 36 17:00:48 -77.637457 0.0000 BFGS: 37 17:00:48 -77.637457 0.0000 BFGS: 38 17:00:48 -77.637457 0.0000 BFGS: 39 17:00:48 -77.637457 0.0000 Minimization converged after 39 steps. Maximum force component: 2.682272425748463e-10 eV/Angstrom Maximum stress component: 3.01863883010572e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[2.77341853e-01 2.77341853e-01 5.27861764e-33] [7.22658147e-01 7.22658147e-01 0.00000000e+00] [2.22658147e-01 7.77341853e-01 5.00000000e-01] [7.77341853e-01 2.22658147e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.35032239405989, -4.573212997361217e-35, -4.231087131645991e-32], [-1.2806390468053578e-35, 4.35032239405989, 1.968190498239848e-18], [6.1265573141535224e-33, 6.6504418520054795e-18, 2.11615889578656]]) forces = [[-2.68227243e-10 -2.68227243e-10 -1.21300289e-28] [ 2.68227243e-10 2.68227243e-10 1.21248122e-28] [ 2.68227243e-10 -2.68227243e-10 -1.21248122e-28] [-2.68227243e-10 2.68227243e-10 1.21248122e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.01863883e-11 -3.01863883e-11 -8.44083211e-13 7.12717233e-27 -4.01672405e-33 2.41117726e-49] energy per atom = -12.939576104984624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0