element(s): ['Ce', 'Si'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3751', '0.47564805', '0.71704218', '0.18021127', '0.88503389', '0.034207367', '0.38109953'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si'] representative atom coordinates = [[0.18021127 0.25 0.88503389] [0.03420737 0.25 0.38109953]] spacegroup = 62 cell = [[8.3751, 0, 0], [0, 3.9836, 0], [0, 0, 6.0053]] ========================================= Step Time Energy fmax BFGS: 0 11:29:54 -24.764438 5.1148 BFGS: 1 11:29:54 -25.354840 5.0109 BFGS: 2 11:29:54 -25.882803 4.8543 BFGS: 3 11:29:54 -26.361189 4.5741 BFGS: 4 11:29:54 -26.784395 4.0869 BFGS: 5 11:29:54 -27.134711 3.3350 BFGS: 6 11:29:55 -27.391473 2.3443 BFGS: 7 11:29:55 -27.544961 1.2553 BFGS: 8 11:29:55 -27.610148 0.5273 BFGS: 9 11:29:55 -27.630566 0.6965 BFGS: 10 11:29:55 -27.682980 0.9360 BFGS: 11 11:29:55 -27.740150 1.0460 BFGS: 12 11:29:55 -27.793841 1.0562 BFGS: 13 11:29:55 -27.843588 1.0074 BFGS: 14 11:29:55 -27.890462 0.9204 BFGS: 15 11:29:55 -27.933802 0.8085 BFGS: 16 11:29:55 -27.972462 0.6836 BFGS: 17 11:29:55 -28.005775 0.5570 BFGS: 18 11:29:55 -28.033917 0.4366 BFGS: 19 11:29:55 -28.057612 0.3668 BFGS: 20 11:29:55 -28.077735 0.4675 BFGS: 21 11:29:55 -28.088169 0.5607 BFGS: 22 11:29:55 -28.102201 0.5494 BFGS: 23 11:29:55 -28.120684 0.7104 BFGS: 24 11:29:55 -28.135532 0.7290 BFGS: 25 11:29:55 -28.150961 0.7336 BFGS: 26 11:29:55 -28.167111 0.7219 BFGS: 27 11:29:55 -28.183934 0.6892 BFGS: 28 11:29:55 -28.199286 0.6268 BFGS: 29 11:29:55 -28.209799 0.5667 BFGS: 30 11:29:55 -28.224222 0.4911 BFGS: 31 11:29:55 -28.243256 0.4281 BFGS: 32 11:29:55 -28.261216 0.4106 BFGS: 33 11:29:55 -28.276494 0.4135 BFGS: 34 11:29:55 -28.290332 0.4214 BFGS: 35 11:29:55 -28.303182 0.4286 BFGS: 36 11:29:55 -28.315324 0.4318 BFGS: 37 11:29:55 -28.326944 0.4285 BFGS: 38 11:29:55 -28.338126 0.4165 BFGS: 39 11:29:55 -28.348889 0.3940 BFGS: 40 11:29:55 -28.359215 0.3594 BFGS: 41 11:29:55 -28.369071 0.3126 BFGS: 42 11:29:55 -28.378431 0.2550 BFGS: 43 11:29:55 -28.387306 0.2174 BFGS: 44 11:29:55 -28.395743 0.2135 BFGS: 45 11:29:55 -28.403670 0.2116 BFGS: 46 11:29:55 -28.409139 0.1930 BFGS: 47 11:29:55 -28.411229 0.1455 BFGS: 48 11:29:55 -28.413024 0.0462 BFGS: 49 11:29:55 -28.413286 0.0130 BFGS: 50 11:29:55 -28.413318 0.0131 BFGS: 51 11:29:55 -28.413339 0.0136 BFGS: 52 11:29:55 -28.413399 0.0208 BFGS: 53 11:29:55 -28.413464 0.0246 BFGS: 54 11:29:55 -28.413529 0.0238 BFGS: 55 11:29:55 -28.413582 0.0230 BFGS: 56 11:29:55 -28.413652 0.0209 BFGS: 57 11:29:55 -28.413784 0.0200 BFGS: 58 11:29:55 -28.414060 0.0241 BFGS: 59 11:29:55 -28.414632 0.0288 BFGS: 60 11:29:55 -28.415629 0.0347 BFGS: 61 11:29:55 -28.416100 0.0307 BFGS: 62 11:29:55 -28.416347 0.0491 BFGS: 63 11:29:55 -28.416451 0.0424 BFGS: 64 11:29:55 -28.416676 0.0110 BFGS: 65 11:29:55 -28.416699 0.0071 BFGS: 66 11:29:55 -28.416711 0.0152 BFGS: 67 11:29:55 -28.416713 0.0163 BFGS: 68 11:29:55 -28.416718 0.0174 BFGS: 69 11:29:55 -28.416729 0.0187 BFGS: 70 11:29:55 -28.416767 0.0225 BFGS: 71 11:29:55 -28.416919 0.0349 BFGS: 72 11:29:55 -28.416792 0.0689 BFGS: 73 11:29:55 -28.417470 0.0549 BFGS: 74 11:29:55 -28.418066 0.0650 BFGS: 75 11:29:55 -28.420422 0.0338 BFGS: 76 11:29:55 -28.421919 0.0428 BFGS: 77 11:29:55 -28.422810 0.0123 BFGS: 78 11:29:55 -28.422955 0.0086 BFGS: 79 11:29:55 -28.422986 0.0090 BFGS: 80 11:29:56 -28.423013 0.0018 BFGS: 81 11:29:56 -28.423013 0.0012 BFGS: 82 11:29:56 -28.423013 0.0004 BFGS: 83 11:29:56 -28.423013 0.0000 BFGS: 84 11:29:56 -28.423013 0.0000 BFGS: 85 11:29:56 -28.423013 0.0000 BFGS: 86 11:29:56 -28.423013 0.0000 BFGS: 87 11:29:56 -28.423013 0.0000 Minimization converged after 87 steps. Maximum force component: 9.726686684332175e-10 eV/Angstrom Maximum stress component: 2.916563836967944e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si'] basis = [[0.16960968 0.25 0.92932643] [0.33039032 0.75 0.42932643] [0.83039032 0.75 0.07067357] [0.66960968 0.25 0.57067357] [0.04689981 0.25 0.39498559] [0.45310019 0.75 0.89498559] [0.95310019 0.75 0.60501441] [0.54689981 0.25 0.10501441]] cellpar = Cell([[10.02535034223361, 1.9635257503104245e-35, 0.0], [-1.069194559874244e-35, 3.222047595640189, 0.0], [0.0, 0.0, 6.054173532430679]]) forces = [[-6.87880206e-10 -1.34725516e-45 -2.58417552e-10] [ 6.87880206e-10 9.92870071e-33 -2.58417552e-10] [ 6.87880206e-10 1.98574014e-32 2.58417552e-10] [-6.87880206e-10 -8.68761313e-33 2.58417552e-10] [-9.72668668e-10 -1.58859211e-31 6.12987341e-10] [ 9.72668668e-10 7.94296057e-32 6.12987341e-10] [ 9.72668668e-10 1.58859211e-31 -6.12987341e-10] [-9.72668668e-10 -7.94296057e-32 -6.12987341e-10]] stress = [-5.80033637e-13 2.91656384e-11 2.25542016e-11 0.00000000e+00 0.00000000e+00 3.05266352e-33] energy per atom = -3.51750878729788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0