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 14:14:19 -18.551887 6.7238 BFGS: 1 14:14:19 -18.797068 3.3755 BFGS: 2 14:14:19 -19.048805 1.8123 BFGS: 3 14:14:19 -19.240298 1.7002 BFGS: 4 14:14:19 -19.397646 2.4993 BFGS: 5 14:14:19 -19.553776 2.6420 BFGS: 6 14:14:19 -19.699578 2.4433 BFGS: 7 14:14:19 -19.826586 2.0713 BFGS: 8 14:14:19 -19.954059 1.7014 BFGS: 9 14:14:19 -20.032447 1.0293 BFGS: 10 14:14:19 -20.112212 0.5830 BFGS: 11 14:14:19 -20.144487 0.4420 BFGS: 12 14:14:19 -20.166621 0.3868 BFGS: 13 14:14:19 -20.182534 0.3999 BFGS: 14 14:14:19 -20.194318 0.4383 BFGS: 15 14:14:19 -20.203260 0.3790 BFGS: 16 14:14:19 -20.210379 0.2951 BFGS: 17 14:14:19 -20.216869 0.3497 BFGS: 18 14:14:19 -20.224292 0.4003 BFGS: 19 14:14:19 -20.234042 0.4409 BFGS: 20 14:14:19 -20.246912 0.5961 BFGS: 21 14:14:20 -20.263250 0.7409 BFGS: 22 14:14:20 -20.278556 0.8045 BFGS: 23 14:14:20 -20.292536 0.8038 BFGS: 24 14:14:20 -20.305066 0.7494 BFGS: 25 14:14:20 -20.315762 0.6453 BFGS: 26 14:14:20 -20.324075 0.4895 BFGS: 27 14:14:20 -20.329290 0.2716 BFGS: 28 14:14:20 -20.330676 0.0859 BFGS: 29 14:14:20 -20.331021 0.0588 BFGS: 30 14:14:20 -20.332044 0.1740 BFGS: 31 14:14:20 -20.332777 0.2284 BFGS: 32 14:14:20 -20.335365 0.2281 BFGS: 33 14:14:20 -20.337136 0.1208 BFGS: 34 14:14:20 -20.338359 0.0692 BFGS: 35 14:14:20 -20.338884 0.0667 BFGS: 36 14:14:20 -20.338992 0.0588 BFGS: 37 14:14:20 -20.339207 0.0468 BFGS: 38 14:14:20 -20.339630 0.1344 BFGS: 39 14:14:20 -20.340516 0.2641 BFGS: 40 14:14:20 -20.342103 0.4117 BFGS: 41 14:14:20 -20.344401 0.5174 BFGS: 42 14:14:20 -20.346842 0.5480 BFGS: 43 14:14:20 -20.349570 0.5465 BFGS: 44 14:14:20 -20.352731 0.5138 BFGS: 45 14:14:20 -20.356338 0.5224 BFGS: 46 14:14:20 -20.360378 0.3354 BFGS: 47 14:14:20 -20.364165 0.5106 BFGS: 48 14:14:20 -20.368482 0.5800 BFGS: 49 14:14:20 -20.373954 0.5861 BFGS: 50 14:14:20 -20.380786 0.5379 BFGS: 51 14:14:20 -20.388623 0.4862 BFGS: 52 14:14:20 -20.397490 0.4178 BFGS: 53 14:14:20 -20.406487 0.4062 BFGS: 54 14:14:20 -20.420020 0.2178 BFGS: 55 14:14:20 -20.424927 0.8081 BFGS: 56 14:14:20 -20.430109 0.3532 BFGS: 57 14:14:20 -20.435527 0.4106 BFGS: 58 14:14:20 -20.439762 0.4255 BFGS: 59 14:14:20 -20.443611 0.2389 BFGS: 60 14:14:20 -20.445936 0.4557 BFGS: 61 14:14:20 -20.449231 0.2617 BFGS: 62 14:14:20 -20.451191 0.2438 BFGS: 63 14:14:20 -20.451025 0.4078 BFGS: 64 14:14:20 -20.452445 0.0581 BFGS: 65 14:14:20 -20.452668 0.0701 BFGS: 66 14:14:20 -20.453230 0.0371 BFGS: 67 14:14:20 -20.453286 0.0217 BFGS: 68 14:14:20 -20.453288 0.0025 BFGS: 69 14:14:20 -20.453287 0.0101 BFGS: 70 14:14:20 -20.453289 0.0021 BFGS: 71 14:14:20 -20.453290 0.0005 BFGS: 72 14:14:20 -20.453290 0.0002 BFGS: 73 14:14:20 -20.453290 0.0000 BFGS: 74 14:14:20 -20.453290 0.0000 BFGS: 75 14:14:20 -20.453290 0.0000 BFGS: 76 14:14:20 -20.453290 0.0000 BFGS: 77 14:14:20 -20.453290 0.0000 Minimization converged after 77 steps. Maximum force component: 1.1326302071658478e-09 eV/Angstrom Maximum stress component: 2.991513930837684e-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 3.00926554e-36] [1.13250965e-11 4.11220623e-01 0.00000000e+00] [5.00000000e-01 8.87793771e-02 5.00000000e-01] [5.00000000e-01 9.11220623e-01 5.00000000e-01]] cellpar = Cell([[3.8489385746270703, -7.619166532635746e-36, 0.0], [1.2610217842494054e-35, 7.08923274948685, 0.0], [0.0, 0.0, 3.848938574609101]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.33802189e-11 -1.13263021e-09 0.00000000e+00] [-1.33802189e-11 1.13263021e-09 4.74418308e-32] [-1.33802189e-11 -1.13263021e-09 -2.37209154e-32] [ 1.33802189e-11 1.13263021e-09 1.18604577e-32]] stress = [4.08885428e-12 2.99151393e-11 2.36092729e-12 0.00000000e+00 0.00000000e+00 2.89108073e-32] energy per atom = -3.3364468437447914 =============================================== 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.