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 16:12:05 -17.682445 1.752080 BFGS: 1 16:12:05 -16.582848 29.238186 BFGS: 2 16:12:05 -17.726772 1.242582 BFGS: 3 16:12:05 -17.759005 1.090261 BFGS: 4 16:12:05 -17.841921 0.801251 BFGS: 5 16:12:05 -17.919109 1.303802 BFGS: 6 16:12:05 -17.993256 1.793475 BFGS: 7 16:12:05 -18.066088 2.275951 BFGS: 8 16:12:06 -18.139265 2.775081 BFGS: 9 16:12:06 -18.213909 3.301311 BFGS: 10 16:12:06 -18.290492 3.861691 BFGS: 11 16:12:06 -18.368949 4.464888 BFGS: 12 16:12:06 -18.449426 5.107207 BFGS: 13 16:12:06 -18.531430 5.791223 BFGS: 14 16:12:06 -18.615323 6.519461 BFGS: 15 16:12:06 -18.701492 7.302393 BFGS: 16 16:12:06 -18.789710 8.132181 BFGS: 17 16:12:06 -18.880370 9.016940 BFGS: 18 16:12:06 -18.973635 9.959219 BFGS: 19 16:12:06 -19.069806 10.964908 BFGS: 20 16:12:06 -19.169966 12.042738 BFGS: 21 16:12:06 -19.275351 13.182352 BFGS: 22 16:12:07 -19.387022 14.410912 BFGS: 23 16:12:07 -19.505788 15.737250 BFGS: 24 16:12:07 -19.634168 17.162595 BFGS: 25 16:12:07 -19.775489 18.693375 BFGS: 26 16:12:07 -19.932588 20.339776 BFGS: 27 16:12:07 -20.110019 22.117894 BFGS: 28 16:12:07 -20.311187 24.035279 BFGS: 29 16:12:07 -20.541876 26.100162 BFGS: 30 16:12:07 -20.800000 28.226679 BFGS: 31 16:12:08 -21.082256 30.297892 BFGS: 32 16:12:08 -21.397230 32.254635 BFGS: 33 16:12:08 -21.744562 34.043557 BFGS: 34 16:12:08 -22.142703 35.562467 BFGS: 35 16:12:08 -22.597427 36.664577 BFGS: 36 16:12:08 -23.135644 38.981415 BFGS: 37 16:12:08 -23.793791 40.811274 BFGS: 38 16:12:08 -24.615357 41.596460 BFGS: 39 16:12:09 -25.659189 40.871616 BFGS: 40 16:12:09 -26.996336 38.049186 BFGS: 41 16:12:09 -28.672196 32.543025 BFGS: 42 16:12:09 -30.558374 24.578844 BFGS: 43 16:12:09 -32.289712 15.187750 BFGS: 44 16:12:09 -33.280388 7.640547 BFGS: 45 16:12:10 -33.651699 2.376777 BFGS: 46 16:12:10 -33.691859 1.034252 BFGS: 47 16:12:10 -33.705691 1.275120 BFGS: 48 16:12:10 -33.731516 1.362815 BFGS: 49 16:12:11 -33.782695 1.092105 BFGS: 50 16:12:11 -33.836501 1.008508 BFGS: 51 16:12:11 -33.889917 0.969729 BFGS: 52 16:12:11 -33.936862 1.492944 BFGS: 53 16:12:11 -33.962711 1.026451 BFGS: 54 16:12:11 -33.970744 0.189459 BFGS: 55 16:12:11 -33.970922 0.058873 BFGS: 56 16:12:11 -33.970934 0.025447 BFGS: 57 16:12:12 -33.970938 0.000828 BFGS: 58 16:12:12 -33.970938 0.000204 BFGS: 59 16:12:12 -33.970938 0.000008 BFGS: 60 16:12:12 -33.970938 0.000001 BFGS: 61 16:12:13 -33.970938 0.000000 BFGS: 62 16:12:13 -33.970938 0.000000 BFGS: 63 16:12:13 -33.970938 0.000000 Minimization converged after 63 steps. Maximum force component: 7.349736041645981e-09 eV/Angstrom Maximum stress component: 2.96414956808711e-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([[2.814221636796561, 5.142234360492307e-17, -5.996524135569114e-36], [-1.4071108183982806, 2.4371874293456415, 1.1285747668245366e-34], [-4.250431445619882e-34, -6.377410802273935e-34, 3.8206988334295477]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.40009809e-31 1.28173459e-30 -7.34973604e-09] [ 3.70004905e-31 -1.22679200e-42 7.34973604e-09] [ 3.23754292e-31 -5.47422610e-43 3.27963745e-09] [-3.70004905e-31 5.47421765e-43 -3.27963745e-09]] stress = [ 2.96414957e-10 2.96414957e-10 -3.47876406e-11 3.36081607e-44 2.68610278e-44 9.01339729e-26] energy per atom = -6.794187600801777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0