element(s): ['Ce', 'O'] AFLOW prototype label: AB2_cF12_225_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: ['5.4908'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.4908, 0, 0], [0, 5.4908, 0], [0, 0, 5.4908]] ========================================= Step Time Energy fmax BFGS: 0 12:44:58 -89.642961 92.365453 BFGS: 1 12:44:58 -102.904509 84.545803 BFGS: 2 12:44:59 -115.032982 77.251854 BFGS: 3 12:44:59 -126.104626 70.449207 BFGS: 4 12:45:00 -136.190701 64.105764 BFGS: 5 12:45:00 -145.357815 58.191567 BFGS: 6 12:45:01 -153.668232 52.678652 BFGS: 7 12:45:01 -161.180166 47.540908 BFGS: 8 12:45:02 -167.948041 42.753954 BFGS: 9 12:45:03 -174.022750 38.295015 BFGS: 10 12:45:03 -179.458171 34.199609 BFGS: 11 12:45:04 -184.294628 30.332711 BFGS: 12 12:45:04 -188.571400 26.734151 BFGS: 13 12:45:05 -192.327420 23.386565 BFGS: 14 12:45:05 -195.599105 20.273722 BFGS: 15 12:45:06 -198.420514 17.380448 BFGS: 16 12:45:06 -200.823506 14.692551 BFGS: 17 12:45:07 -202.841523 12.249133 BFGS: 18 12:45:08 -204.502908 9.931633 BFGS: 19 12:45:08 -205.829418 7.782257 BFGS: 20 12:45:09 -206.846974 5.808428 BFGS: 21 12:45:09 -207.578047 3.962913 BFGS: 22 12:45:10 -208.042726 2.254987 BFGS: 23 12:45:10 -208.260976 0.675741 BFGS: 24 12:45:11 -208.283740 0.037230 BFGS: 25 12:45:11 -208.283811 0.000666 BFGS: 26 12:45:12 -208.283811 0.000001 BFGS: 27 12:45:12 -208.283811 0.000000 Minimization converged after 27 steps. Maximum force component: 8.518942008001416e-30 eV/Angstrom Maximum stress component: 7.368381200555675e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.36224093e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.58591836e-35] [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] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.0273722510246355, 5.36596880145409e-32, -7.50734552476434e-33], [9.152446069357587e-33, 6.0273722510246355, -3.2961966997745357e-18], [-9.093932614297145e-33, -3.2961966997745083e-18, 6.0273722510246355]]) forces = [[ 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] [-1.78303437e-30 3.76418368e-30 -7.77601102e-30] [-9.41045919e-31 -1.36204015e-30 -3.59083311e-30] [ 2.19783751e-30 7.72648229e-30 -2.37737917e-30] [ 4.16041354e-30 -3.87562333e-30 5.94344791e-30] [ 1.58491944e-30 2.77360903e-30 7.92459722e-31] [-1.73660119e-30 -1.68397691e-30 8.51894201e-30] [ 2.37737917e-30 -3.47939347e-30 2.86067125e-30] [ 4.31596471e-30 -4.16041354e-30 -3.57690316e-30]] stress = [-7.36838120e-13 -7.36838120e-13 -7.36838120e-13 -3.07337553e-29 -3.16665833e-33 -2.40531609e-49] energy per atom = -17.3569842468354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0