element(s): ['Ca', 'H', 'O'] AFLOW prototype label: AB2C2_hP5_164_a_d_d Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.625', '1.3884966', '0.57862924', '0.7719773'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.57862924] [0.33333333 0.66666667 0.7719773 ]] spacegroup = 164 cell = [[3.625, 0, 0], [-1.8125, 3.1393420887186, 0], [0, 0, 5.0333]] ========================================= Step Time Energy fmax BFGS: 0 14:06:52 -17.682445 1.7521 BFGS: 1 14:06:52 -16.582848 29.2382 BFGS: 2 14:06:52 -17.726772 1.2426 BFGS: 3 14:06:52 -17.759005 1.0903 BFGS: 4 14:06:52 -17.841921 0.8013 BFGS: 5 14:06:52 -17.919109 1.3038 BFGS: 6 14:06:52 -17.993256 1.7935 BFGS: 7 14:06:52 -18.066088 2.2760 BFGS: 8 14:06:52 -18.139265 2.7751 BFGS: 9 14:06:52 -18.213909 3.3013 BFGS: 10 14:06:52 -18.290492 3.8617 BFGS: 11 14:06:52 -18.368949 4.4649 BFGS: 12 14:06:52 -18.449426 5.1072 BFGS: 13 14:06:52 -18.531430 5.7912 BFGS: 14 14:06:52 -18.615323 6.5195 BFGS: 15 14:06:52 -18.701492 7.3024 BFGS: 16 14:06:52 -18.789710 8.1322 BFGS: 17 14:06:52 -18.880370 9.0169 BFGS: 18 14:06:52 -18.973635 9.9592 BFGS: 19 14:06:52 -19.069806 10.9649 BFGS: 20 14:06:52 -19.169966 12.0427 BFGS: 21 14:06:53 -19.275351 13.1824 BFGS: 22 14:06:53 -19.387022 14.4109 BFGS: 23 14:06:53 -19.505788 15.7373 BFGS: 24 14:06:53 -19.634168 17.1626 BFGS: 25 14:06:53 -19.775489 18.6934 BFGS: 26 14:06:53 -19.932588 20.3398 BFGS: 27 14:06:53 -20.110019 22.1179 BFGS: 28 14:06:53 -20.311187 24.0353 BFGS: 29 14:06:53 -20.541876 26.1002 BFGS: 30 14:06:53 -20.800000 28.2267 BFGS: 31 14:06:53 -21.082256 30.2979 BFGS: 32 14:06:53 -21.397230 32.2546 BFGS: 33 14:06:53 -21.744562 34.0436 BFGS: 34 14:06:53 -22.142703 35.5625 BFGS: 35 14:06:53 -22.597427 36.6646 BFGS: 36 14:06:53 -23.135644 38.9814 BFGS: 37 14:06:53 -23.793791 40.8113 BFGS: 38 14:06:53 -24.615357 41.5965 BFGS: 39 14:06:53 -25.659189 40.8716 BFGS: 40 14:06:54 -26.996336 38.0492 BFGS: 41 14:06:54 -28.672196 32.5430 BFGS: 42 14:06:54 -30.558374 24.5788 BFGS: 43 14:06:54 -32.289712 15.1877 BFGS: 44 14:06:54 -33.280388 7.6405 BFGS: 45 14:06:54 -33.651699 2.3768 BFGS: 46 14:06:54 -33.691859 1.0343 BFGS: 47 14:06:54 -33.705691 1.2751 BFGS: 48 14:06:54 -33.731516 1.3628 BFGS: 49 14:06:54 -33.782695 1.0921 BFGS: 50 14:06:55 -33.836501 1.0085 BFGS: 51 14:06:55 -33.889917 0.9697 BFGS: 52 14:06:55 -33.936862 1.4929 BFGS: 53 14:06:55 -33.962711 1.0265 BFGS: 54 14:06:56 -33.970744 0.1895 BFGS: 55 14:06:56 -33.970922 0.0589 BFGS: 56 14:06:56 -33.970934 0.0254 BFGS: 57 14:06:56 -33.970938 0.0008 BFGS: 58 14:06:56 -33.970938 0.0002 BFGS: 59 14:06:56 -33.970938 0.0000 BFGS: 60 14:06:57 -33.970938 0.0000 BFGS: 61 14:06:57 -33.970938 0.0000 BFGS: 62 14:06:57 -33.970938 0.0000 BFGS: 63 14:06:57 -33.970938 0.0000 Minimization converged after 63 steps. Maximum force component: 7.349803649833774e-09 eV/Angstrom Maximum stress component: 2.9641174461149765e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'H', 'H', 'O', 'O'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.28881685] [0.66666667 0.33333333 0.71118315] [0.33333333 0.66666667 0.53927725] [0.66666667 0.33333333 0.46072275]] cellpar = Cell([[2.8142216367965585, 8.208840333179935e-17, -9.256404868386896e-35], [-1.4071108183982792, 2.437187429345643, -3.179087596835046e-34], [1.207737819152779e-33, 2.058211294519386e-34, 3.8206988334295477]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.38751839e-30 -1.12151776e-30 -7.34980365e-09] [-1.06376410e-30 8.01084117e-31 7.34980365e-09] [ 2.77503678e-31 1.60216823e-31 3.27974471e-09] [-6.47508583e-31 1.12151776e-30 -3.27974471e-09]] stress = [ 2.96411745e-10 2.96411745e-10 -3.47964978e-11 2.82388784e-32 -6.41274093e-44 -1.29757306e-25] energy per atom = -6.7941876008017745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0