element(s): ['Na', 'O'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2852', '1.3017129', '0.81097732', '0.87934512', '0.57767058'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.87934512 0.57767058 0. ]] spacegroup = 58 cell = [[4.2852, 0, 0], [0, 5.5781, 0], [0, 0, 3.4752]] ========================================= Step Time Energy fmax BFGS: 0 13:33:06 -18.551887 6.723834 BFGS: 1 13:33:06 -18.797068 3.375456 BFGS: 2 13:33:06 -19.048805 1.812334 BFGS: 3 13:33:06 -19.240298 1.700228 BFGS: 4 13:33:06 -19.397646 2.499291 BFGS: 5 13:33:06 -19.553776 2.642049 BFGS: 6 13:33:06 -19.699578 2.443289 BFGS: 7 13:33:06 -19.826586 2.071317 BFGS: 8 13:33:06 -19.954059 1.701444 BFGS: 9 13:33:06 -20.032447 1.029325 BFGS: 10 13:33:06 -20.112212 0.583025 BFGS: 11 13:33:06 -20.144487 0.441969 BFGS: 12 13:33:06 -20.166621 0.386776 BFGS: 13 13:33:06 -20.182534 0.399939 BFGS: 14 13:33:06 -20.194318 0.438286 BFGS: 15 13:33:06 -20.203260 0.379039 BFGS: 16 13:33:06 -20.210379 0.295082 BFGS: 17 13:33:06 -20.216869 0.349680 BFGS: 18 13:33:06 -20.224292 0.400329 BFGS: 19 13:33:06 -20.234042 0.440858 BFGS: 20 13:33:06 -20.246912 0.596132 BFGS: 21 13:33:06 -20.263250 0.740917 BFGS: 22 13:33:06 -20.278556 0.804512 BFGS: 23 13:33:06 -20.292536 0.803807 BFGS: 24 13:33:06 -20.305066 0.749445 BFGS: 25 13:33:06 -20.315762 0.645262 BFGS: 26 13:33:06 -20.324075 0.489539 BFGS: 27 13:33:06 -20.329290 0.271647 BFGS: 28 13:33:06 -20.330676 0.085865 BFGS: 29 13:33:06 -20.331021 0.058815 BFGS: 30 13:33:06 -20.332044 0.173963 BFGS: 31 13:33:06 -20.332777 0.228405 BFGS: 32 13:33:06 -20.335365 0.228079 BFGS: 33 13:33:06 -20.337136 0.120836 BFGS: 34 13:33:06 -20.338359 0.069220 BFGS: 35 13:33:06 -20.338884 0.066653 BFGS: 36 13:33:06 -20.338992 0.058813 BFGS: 37 13:33:06 -20.339207 0.046756 BFGS: 38 13:33:06 -20.339630 0.134446 BFGS: 39 13:33:06 -20.340516 0.264054 BFGS: 40 13:33:06 -20.342103 0.411721 BFGS: 41 13:33:06 -20.344401 0.517445 BFGS: 42 13:33:06 -20.346842 0.548008 BFGS: 43 13:33:06 -20.349570 0.546511 BFGS: 44 13:33:06 -20.352731 0.513830 BFGS: 45 13:33:06 -20.356338 0.522405 BFGS: 46 13:33:06 -20.360378 0.335405 BFGS: 47 13:33:06 -20.364165 0.510616 BFGS: 48 13:33:06 -20.368482 0.579962 BFGS: 49 13:33:06 -20.373954 0.586096 BFGS: 50 13:33:06 -20.380786 0.537858 BFGS: 51 13:33:06 -20.388623 0.486231 BFGS: 52 13:33:06 -20.397490 0.417798 BFGS: 53 13:33:06 -20.406487 0.406234 BFGS: 54 13:33:06 -20.420020 0.217827 BFGS: 55 13:33:06 -20.424927 0.808050 BFGS: 56 13:33:06 -20.430109 0.353185 BFGS: 57 13:33:06 -20.435527 0.410627 BFGS: 58 13:33:06 -20.439762 0.425537 BFGS: 59 13:33:06 -20.443611 0.238910 BFGS: 60 13:33:06 -20.445936 0.455743 BFGS: 61 13:33:06 -20.449231 0.261741 BFGS: 62 13:33:06 -20.451191 0.243826 BFGS: 63 13:33:06 -20.451025 0.407767 BFGS: 64 13:33:06 -20.452445 0.058074 BFGS: 65 13:33:06 -20.452668 0.070111 BFGS: 66 13:33:07 -20.453230 0.037080 BFGS: 67 13:33:07 -20.453286 0.021703 BFGS: 68 13:33:07 -20.453288 0.002538 BFGS: 69 13:33:07 -20.453287 0.010053 BFGS: 70 13:33:07 -20.453289 0.002124 BFGS: 71 13:33:07 -20.453290 0.000493 BFGS: 72 13:33:07 -20.453290 0.000249 BFGS: 73 13:33:07 -20.453290 0.000021 BFGS: 74 13:33:07 -20.453290 0.000001 BFGS: 75 13:33:07 -20.453290 0.000000 BFGS: 76 13:33:07 -20.453290 0.000000 BFGS: 77 13:33:07 -20.453290 0.000000 Minimization converged after 77 steps. Maximum force component: 1.1326540907164226e-09 eV/Angstrom Maximum stress component: 2.99135425444508e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 5.88779377e-01 7.99336159e-37] [1.13270237e-11 4.11220623e-01 1.00027222e-35] [5.00000000e-01 8.87793771e-02 5.00000000e-01] [5.00000000e-01 9.11220623e-01 5.00000000e-01]] cellpar = Cell([[3.8489385746271068, 2.5979367214426584e-34, 0.0], [1.0424812500416348e-34, 7.089232749486751, 0.0], [0.0, 0.0, 3.8489385746091296]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.33908708e-11 -1.13265409e-09 0.00000000e+00] [-1.33908708e-11 1.13265409e-09 -2.37209154e-32] [-1.33908708e-11 -1.13265409e-09 3.55813731e-32] [ 1.33908708e-11 1.13265409e-09 0.00000000e+00]] stress = [ 4.09112276e-12 2.99135425e-11 2.35967387e-12 0.00000000e+00 0.00000000e+00 -3.61385091e-33] energy per atom = -3.336446843744788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tI6_139_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.