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 14:47:44 -24.764438 5.114800 BFGS: 1 14:47:44 -25.354840 5.010880 BFGS: 2 14:47:44 -25.882803 4.854328 BFGS: 3 14:47:44 -26.361189 4.574055 BFGS: 4 14:47:44 -26.784395 4.086937 BFGS: 5 14:47:44 -27.134711 3.334974 BFGS: 6 14:47:44 -27.391473 2.344311 BFGS: 7 14:47:44 -27.544961 1.255316 BFGS: 8 14:47:44 -27.610148 0.527336 BFGS: 9 14:47:44 -27.630566 0.696532 BFGS: 10 14:47:44 -27.682980 0.935992 BFGS: 11 14:47:44 -27.740150 1.045951 BFGS: 12 14:47:44 -27.793841 1.056207 BFGS: 13 14:47:44 -27.843588 1.007421 BFGS: 14 14:47:44 -27.890462 0.920433 BFGS: 15 14:47:44 -27.933802 0.808465 BFGS: 16 14:47:45 -27.972462 0.683636 BFGS: 17 14:47:45 -28.005775 0.557035 BFGS: 18 14:47:45 -28.033917 0.436584 BFGS: 19 14:47:45 -28.057612 0.366843 BFGS: 20 14:47:45 -28.077735 0.467469 BFGS: 21 14:47:45 -28.088169 0.560742 BFGS: 22 14:47:45 -28.102201 0.549448 BFGS: 23 14:47:45 -28.120684 0.710446 BFGS: 24 14:47:45 -28.135532 0.728965 BFGS: 25 14:47:45 -28.150961 0.733629 BFGS: 26 14:47:45 -28.167111 0.721854 BFGS: 27 14:47:45 -28.183934 0.689229 BFGS: 28 14:47:45 -28.199286 0.626762 BFGS: 29 14:47:45 -28.209799 0.566700 BFGS: 30 14:47:45 -28.224222 0.491111 BFGS: 31 14:47:45 -28.243256 0.428126 BFGS: 32 14:47:45 -28.261216 0.410627 BFGS: 33 14:47:45 -28.276494 0.413454 BFGS: 34 14:47:45 -28.290332 0.421432 BFGS: 35 14:47:45 -28.303182 0.428607 BFGS: 36 14:47:45 -28.315324 0.431762 BFGS: 37 14:47:45 -28.326944 0.428470 BFGS: 38 14:47:45 -28.338126 0.416516 BFGS: 39 14:47:45 -28.348889 0.393952 BFGS: 40 14:47:45 -28.359215 0.359429 BFGS: 41 14:47:45 -28.369071 0.312640 BFGS: 42 14:47:45 -28.378431 0.254968 BFGS: 43 14:47:45 -28.387306 0.217402 BFGS: 44 14:47:45 -28.395743 0.213542 BFGS: 45 14:47:45 -28.403670 0.211601 BFGS: 46 14:47:45 -28.409139 0.192979 BFGS: 47 14:47:45 -28.411229 0.145510 BFGS: 48 14:47:45 -28.413024 0.046214 BFGS: 49 14:47:45 -28.413286 0.012967 BFGS: 50 14:47:45 -28.413318 0.013096 BFGS: 51 14:47:45 -28.413339 0.013630 BFGS: 52 14:47:45 -28.413399 0.020849 BFGS: 53 14:47:45 -28.413464 0.024624 BFGS: 54 14:47:45 -28.413529 0.023802 BFGS: 55 14:47:45 -28.413582 0.022964 BFGS: 56 14:47:45 -28.413652 0.020943 BFGS: 57 14:47:45 -28.413784 0.020022 BFGS: 58 14:47:45 -28.414060 0.024059 BFGS: 59 14:47:45 -28.414632 0.028751 BFGS: 60 14:47:45 -28.415629 0.034729 BFGS: 61 14:47:45 -28.416100 0.030709 BFGS: 62 14:47:45 -28.416347 0.049053 BFGS: 63 14:47:45 -28.416451 0.042411 BFGS: 64 14:47:45 -28.416676 0.011029 BFGS: 65 14:47:45 -28.416699 0.007065 BFGS: 66 14:47:45 -28.416711 0.015240 BFGS: 67 14:47:45 -28.416713 0.016272 BFGS: 68 14:47:45 -28.416718 0.017380 BFGS: 69 14:47:45 -28.416729 0.018686 BFGS: 70 14:47:45 -28.416767 0.022484 BFGS: 71 14:47:45 -28.416919 0.034931 BFGS: 72 14:47:45 -28.416792 0.068876 BFGS: 73 14:47:45 -28.417470 0.054948 BFGS: 74 14:47:45 -28.418066 0.065026 BFGS: 75 14:47:45 -28.420422 0.033765 BFGS: 76 14:47:45 -28.421919 0.042830 BFGS: 77 14:47:45 -28.422810 0.012321 BFGS: 78 14:47:45 -28.422955 0.008620 BFGS: 79 14:47:45 -28.422986 0.008990 BFGS: 80 14:47:45 -28.423013 0.001845 BFGS: 81 14:47:45 -28.423013 0.001232 BFGS: 82 14:47:45 -28.423013 0.000442 BFGS: 83 14:47:45 -28.423013 0.000026 BFGS: 84 14:47:45 -28.423013 0.000004 BFGS: 85 14:47:45 -28.423013 0.000001 BFGS: 86 14:47:45 -28.423013 0.000000 BFGS: 87 14:47:45 -28.423013 0.000000 Minimization converged after 87 steps. Maximum force component: 9.726789326970472e-10 eV/Angstrom Maximum stress component: 2.916630651477053e-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([[10.025350342233612, -1.268340002416821e-35, 0.0], [6.190694521911264e-36, 3.222047595640191, 0.0], [0.0, 0.0, 6.054173532430674]]) forces = [[-6.87881966e-10 -7.94296057e-32 -2.58417303e-10] [ 6.87881966e-10 -8.70262071e-46 -2.58417303e-10] [ 6.87881966e-10 -8.70262071e-46 2.58417303e-10] [-6.87881966e-10 1.98574014e-32 2.58417303e-10] [-9.72678933e-10 1.23056807e-45 6.12985573e-10] [ 9.72678933e-10 -1.58859211e-31 6.12985573e-10] [ 9.72678933e-10 -1.23056807e-45 -6.12985573e-10] [-9.72678933e-10 3.17718423e-31 -6.12985573e-10]] stress = [-5.79283380e-13 2.91663065e-11 2.25550158e-11 0.00000000e+00 0.00000000e+00 6.90134335e-48] energy per atom = -3.5175087872978748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0