element(s): ['Ce', 'H'] AFLOW prototype label: A2B5_tI28_109_2a_ac Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5114', '2.0353449', '0.99791977', '0.49032025', '0.24199866', '0.25041765', '0.26868063', '0.11894033'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'H', 'H'] representative atom coordinates = [[0. 0. 0.99791977] [0. 0. 0.49032025] [0. 0. 0.24199866] [0.25041765 0.26868063 0.11894033]] spacegroup = 109 cell = [[5.5114, 0, 0], [0, 5.5114, 0], [0, 0, 11.2176]] ========================================= Step Time Energy fmax BFGS: 0 13:26:11 -464.499260 6.5871 BFGS: 1 13:26:11 -465.986025 6.2740 BFGS: 2 13:26:11 -466.924451 5.8072 BFGS: 3 13:26:11 -467.786876 5.3210 BFGS: 4 13:26:11 -468.542589 4.8170 BFGS: 5 13:26:11 -469.193700 4.2992 BFGS: 6 13:26:11 -469.745125 3.7638 BFGS: 7 13:26:11 -470.200876 3.2155 BFGS: 8 13:26:12 -470.564756 2.6597 BFGS: 9 13:26:12 -470.840125 2.0940 BFGS: 10 13:26:12 -471.031492 1.5260 BFGS: 11 13:26:12 -471.144794 0.9636 BFGS: 12 13:26:12 -471.189995 0.4263 BFGS: 13 13:26:12 -471.195188 0.2627 BFGS: 14 13:26:12 -471.201081 0.3600 BFGS: 15 13:26:12 -471.216161 0.4200 BFGS: 16 13:26:12 -471.236652 0.4013 BFGS: 17 13:26:12 -471.255903 0.3107 BFGS: 18 13:26:12 -471.269280 0.1753 BFGS: 19 13:26:12 -471.271790 0.0920 BFGS: 20 13:26:13 -471.272710 0.0468 BFGS: 21 13:26:13 -471.273234 0.0501 BFGS: 22 13:26:13 -471.273873 0.0511 BFGS: 23 13:26:13 -471.274716 0.0488 BFGS: 24 13:26:13 -471.276186 0.0625 BFGS: 25 13:26:13 -471.278019 0.0804 BFGS: 26 13:26:13 -471.279458 0.0654 BFGS: 27 13:26:13 -471.280080 0.0198 BFGS: 28 13:26:14 -471.280118 0.0022 BFGS: 29 13:26:14 -471.280119 0.0009 BFGS: 30 13:26:14 -471.280119 0.0001 BFGS: 31 13:26:14 -471.280119 0.0000 BFGS: 32 13:26:14 -471.280119 0.0000 BFGS: 33 13:26:14 -471.280119 0.0000 BFGS: 34 13:26:14 -471.280119 0.0000 BFGS: 35 13:26:14 -471.280119 0.0000 Minimization converged after 35 steps. Maximum force component: 3.997501705008309e-09 eV/Angstrom Maximum stress component: 4.308811832121499e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 3.21868286e-32 9.98167955e-01] [5.00000000e-01 5.00000000e-01 4.98167955e-01] [1.86247565e-32 5.00000000e-01 2.48167955e-01] [5.00000000e-01 3.45972959e-32 7.48167955e-01] [0.00000000e+00 2.37501929e-33 4.93176349e-01] [5.00000000e-01 5.00000000e-01 9.93176349e-01] [4.96668215e-33 5.00000000e-01 7.43176349e-01] [5.00000000e-01 0.00000000e+00 2.43176349e-01] [0.00000000e+00 0.00000000e+00 2.31967087e-01] [5.00000000e-01 5.00000000e-01 7.31967087e-01] [0.00000000e+00 5.00000000e-01 4.81967087e-01] [5.00000000e-01 3.63696984e-32 9.81967087e-01] [2.50000000e-01 2.55072577e-01 1.20672152e-01] [2.50000000e-01 2.44927423e-01 6.20672152e-01] [7.44927423e-01 7.50000000e-01 3.70672152e-01] [7.55072577e-01 7.50000000e-01 8.70672152e-01] [2.50000000e-01 7.44927423e-01 1.20672152e-01] [2.50000000e-01 7.55072577e-01 6.20672152e-01] [7.44927423e-01 2.50000000e-01 3.70672152e-01] [7.55072577e-01 2.50000000e-01 8.70672152e-01] [7.50000000e-01 7.55072577e-01 6.20672152e-01] [7.50000000e-01 7.44927423e-01 1.20672152e-01] [2.44927423e-01 2.50000000e-01 8.70672152e-01] [2.55072577e-01 2.50000000e-01 3.70672152e-01] [7.50000000e-01 2.44927423e-01 6.20672152e-01] [7.50000000e-01 2.55072577e-01 1.20672152e-01] [2.44927423e-01 7.50000000e-01 8.70672152e-01] [2.55072577e-01 7.50000000e-01 3.70672152e-01]] cellpar = Cell([[5.433105611712898, -2.729818989582753e-36, -1.8818045786611056e-37], [-4.856250204435893e-36, 5.433105611712897, 1.6309072668905203e-18], [3.928011624927798e-36, 3.397267635670233e-18, 10.913920329254777]]) forces = [[-2.14298231e-30 7.93192500e-28 2.55506160e-09] [ 3.21447346e-30 8.00625970e-28 2.55506160e-09] [ 9.37554759e-31 7.91853136e-28 2.55506160e-09] [ 9.19588138e-46 7.95067610e-28 2.55506160e-09] [-1.43873445e-45 -1.24647891e-27 -3.99750171e-09] [-1.07149115e-30 -1.24487167e-27 -3.99750171e-09] [-2.14298231e-30 -1.24540742e-27 -3.99750171e-09] [-2.14298231e-30 -1.24004996e-27 -3.99750171e-09] [-4.81333916e-32 1.65657374e-29 5.37562454e-11] [-3.13913424e-32 1.67666420e-29 5.37562454e-11] [-4.18551232e-32 1.67331579e-29 5.37562454e-11] [ 3.34840985e-32 1.65657374e-29 5.37562454e-11] [-3.94273811e-10 -9.29933521e-10 3.47170907e-10] [ 3.94273811e-10 9.29933521e-10 3.47170907e-10] [ 9.29933521e-10 -3.94273811e-10 3.47170907e-10] [-9.29933521e-10 3.94273811e-10 3.47170907e-10] [-3.94273811e-10 9.29933521e-10 3.47170907e-10] [ 3.94273811e-10 -9.29933521e-10 3.47170907e-10] [ 9.29933521e-10 3.94273811e-10 3.47170907e-10] [-9.29933521e-10 -3.94273811e-10 3.47170907e-10] [-3.94273811e-10 -9.29933521e-10 3.47170907e-10] [ 3.94273811e-10 9.29933521e-10 3.47170907e-10] [ 9.29933521e-10 -3.94273811e-10 3.47170907e-10] [-9.29933521e-10 3.94273811e-10 3.47170907e-10] [-3.94273811e-10 9.29933521e-10 3.47170907e-10] [ 3.94273811e-10 -9.29933521e-10 3.47170907e-10] [ 9.29933521e-10 3.94273811e-10 3.47170907e-10] [-9.29933521e-10 -3.94273811e-10 3.47170907e-10]] stress = [4.30881183e-11 4.30881183e-11 3.16861586e-11 8.33250346e-27 8.31479459e-34 9.31233794e-50] energy per atom = -16.83143281441161 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0