element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 14:46:51 -133.967944 17.1344 BFGS: 1 14:46:51 -136.554517 17.3578 BFGS: 2 14:46:51 -139.173761 17.5639 BFGS: 3 14:46:51 -141.823153 17.7595 BFGS: 4 14:46:51 -144.501013 17.9432 BFGS: 5 14:46:51 -147.205428 18.1133 BFGS: 6 14:46:51 -149.934234 18.2681 BFGS: 7 14:46:51 -152.684993 18.4057 BFGS: 8 14:46:51 -155.454966 18.5239 BFGS: 9 14:46:51 -158.241092 18.6206 BFGS: 10 14:46:52 -161.039950 18.6933 BFGS: 11 14:46:52 -163.847739 18.7392 BFGS: 12 14:46:52 -166.660234 18.7555 BFGS: 13 14:46:52 -169.472754 18.7390 BFGS: 14 14:46:52 -172.280123 18.6862 BFGS: 15 14:46:52 -175.076621 18.5934 BFGS: 16 14:46:52 -177.855943 18.4565 BFGS: 17 14:46:52 -180.617007 18.4077 BFGS: 18 14:46:52 -183.361277 18.1733 BFGS: 19 14:46:52 -186.069332 17.9348 BFGS: 20 14:46:52 -188.737478 17.6675 BFGS: 21 14:46:52 -191.356819 17.2448 BFGS: 22 14:46:52 -193.907077 16.7452 BFGS: 23 14:46:52 -196.376179 16.1615 BFGS: 24 14:46:52 -198.750913 15.4856 BFGS: 25 14:46:52 -201.016827 14.7090 BFGS: 26 14:46:52 -203.158118 13.8223 BFGS: 27 14:46:52 -205.157519 12.8154 BFGS: 28 14:46:53 -206.996169 11.6771 BFGS: 29 14:46:53 -208.653476 10.3954 BFGS: 30 14:46:53 -210.106967 8.9572 BFGS: 31 14:46:53 -211.332118 7.3484 BFGS: 32 14:46:53 -212.302182 5.5534 BFGS: 33 14:46:53 -212.988105 3.5626 BFGS: 34 14:46:53 -213.358960 1.3436 BFGS: 35 14:46:53 -213.415402 0.1159 BFGS: 36 14:46:53 -213.415808 0.0033 BFGS: 37 14:46:53 -213.415808 0.0000 BFGS: 38 14:46:53 -213.415808 0.0000 Minimization converged after 38 steps. Maximum force component: 4.023974956993222e-29 eV/Angstrom Maximum stress component: 9.347743757500566e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.5000000e-01 2.5000000e-01 2.5000000e-01] [7.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 2.5000000e-01 7.5000000e-01] [7.5000000e-01 7.5000000e-01 7.5000000e-01] [2.5000000e-01 7.5000000e-01 2.5000000e-01] [7.5000000e-01 2.5000000e-01 2.5000000e-01] [0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 4.9082763e-34 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00]] cellpar = Cell([[3.9238417457967856, -2.2830976567028822e-32, -1.2378760019250237e-32], [-5.298849321913348e-32, 3.9238417457967856, -2.147551699549353e-18], [-1.216873729631423e-32, -2.14755169954935e-18, 3.9238417457967856]]) forces = [[-7.48046627e-30 -1.21235143e-29 -1.83787318e-30] [-2.32152401e-30 -1.11239692e-29 -3.47906168e-29] [-5.93278359e-30 -7.22251915e-30 2.65685526e-29] [ 1.80562979e-30 -6.15848731e-30 8.25430760e-30] [ 1.36711970e-29 1.62506681e-29 4.02397496e-29] [-6.85172018e-30 1.19300540e-29 -2.57947113e-31] [-1.03178845e-30 1.35744668e-29 -3.47261300e-29] [ 2.13290019e-29 1.08337787e-29 -2.51176001e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-9.34774376e-11 -9.34774376e-11 -9.34774376e-11 -1.24154431e-26 -2.13484439e-33 -4.52597879e-49] energy per atom = -17.784650662589076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0