element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:12:24 -4.625743 3.9752 BFGS: 1 15:12:24 -4.709222 6.7103 BFGS: 2 15:12:24 -5.399249 3.5032 BFGS: 3 15:12:24 -5.816757 3.4917 BFGS: 4 15:12:24 -6.176165 3.2597 BFGS: 5 15:12:24 -6.501245 3.0400 BFGS: 6 15:12:24 -6.800207 2.8331 BFGS: 7 15:12:24 -7.077104 2.6387 BFGS: 8 15:12:24 -7.334345 2.4565 BFGS: 9 15:12:24 -7.573612 2.2859 BFGS: 10 15:12:24 -7.796237 2.1263 BFGS: 11 15:12:24 -8.003362 1.9771 BFGS: 12 15:12:24 -8.196018 1.8376 BFGS: 13 15:12:24 -8.375154 1.7074 BFGS: 14 15:12:24 -8.541652 1.5858 BFGS: 15 15:12:24 -8.696342 1.4722 BFGS: 16 15:12:24 -8.839998 1.3662 BFGS: 17 15:12:24 -8.973348 1.2673 BFGS: 18 15:12:24 -9.097074 1.1751 BFGS: 19 15:12:24 -9.211816 1.0890 BFGS: 20 15:12:24 -9.318172 1.0087 BFGS: 21 15:12:24 -9.416705 0.9338 BFGS: 22 15:12:24 -9.507940 0.8641 BFGS: 23 15:12:24 -9.592368 0.7990 BFGS: 24 15:12:24 -9.670449 0.7384 BFGS: 25 15:12:24 -9.742616 0.6820 BFGS: 26 15:12:24 -9.809270 0.6294 BFGS: 27 15:12:24 -9.870789 0.5805 BFGS: 28 15:12:24 -9.927526 0.5350 BFGS: 29 15:12:24 -9.979811 0.4926 BFGS: 30 15:12:24 -10.027951 0.4532 BFGS: 31 15:12:24 -10.072236 0.4166 BFGS: 32 15:12:24 -10.112936 0.3825 BFGS: 33 15:12:24 -10.150301 0.3509 BFGS: 34 15:12:24 -10.184568 0.3215 BFGS: 35 15:12:24 -10.215957 0.2942 BFGS: 36 15:12:24 -10.244672 0.2689 BFGS: 37 15:12:24 -10.270908 0.2454 BFGS: 38 15:12:24 -10.294841 0.2237 BFGS: 39 15:12:24 -10.316641 0.2035 BFGS: 40 15:12:25 -10.336462 0.1849 BFGS: 41 15:12:25 -10.354452 0.1676 BFGS: 42 15:12:25 -10.370745 0.1516 BFGS: 43 15:12:25 -10.385469 0.1368 BFGS: 44 15:12:25 -10.398742 0.1232 BFGS: 45 15:12:25 -10.410674 0.1106 BFGS: 46 15:12:25 -10.421368 0.0990 BFGS: 47 15:12:25 -10.430920 0.0883 BFGS: 48 15:12:25 -10.439419 0.0784 BFGS: 49 15:12:25 -10.446947 0.0693 BFGS: 50 15:12:25 -10.453582 0.0610 BFGS: 51 15:12:25 -10.459396 0.0533 BFGS: 52 15:12:25 -10.464456 0.0463 BFGS: 53 15:12:25 -10.468823 0.0399 BFGS: 54 15:12:25 -10.472557 0.0340 BFGS: 55 15:12:25 -10.475709 0.0286 BFGS: 56 15:12:25 -10.478330 0.0236 BFGS: 57 15:12:25 -10.480467 0.0191 BFGS: 58 15:12:25 -10.482161 0.0151 BFGS: 59 15:12:25 -10.483454 0.0119 BFGS: 60 15:12:25 -10.484381 0.0096 BFGS: 61 15:12:25 -10.484978 0.0069 BFGS: 62 15:12:25 -10.485276 0.0065 BFGS: 63 15:12:25 -10.485323 0.0086 BFGS: 64 15:12:25 -10.485325 0.0092 BFGS: 65 15:12:25 -10.485329 0.0106 BFGS: 66 15:12:25 -10.485337 0.0133 BFGS: 67 15:12:25 -10.485360 0.0183 BFGS: 68 15:12:25 -10.485413 0.0338 BFGS: 69 15:12:25 -10.485533 0.0505 BFGS: 70 15:12:25 -10.485741 0.0388 BFGS: 71 15:12:25 -10.485871 0.0068 BFGS: 72 15:12:25 -10.485929 0.0029 BFGS: 73 15:12:25 -10.485943 0.0045 BFGS: 74 15:12:25 -10.485944 0.0022 BFGS: 75 15:12:25 -10.485944 0.0010 BFGS: 76 15:12:25 -10.485944 0.0000 BFGS: 77 15:12:25 -10.485944 0.0000 BFGS: 78 15:12:25 -10.485944 0.0000 BFGS: 79 15:12:25 -10.485944 0.0000 Minimization converged after 79 steps. Maximum force component: 3.763810576542271e-09 eV/Angstrom Maximum stress component: 1.4537417923205862e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.68271624] [0.66666666 0.33333334 0.18271624] [0.66666666 0.33333334 0.31728376] [0.33333333 0.66666667 0.81728376]] cellpar = Cell([[4.527003640023954, -6.653538570180965e-17, -2.553042786464081e-35], [-2.263501820011977, 3.92050015528537, -7.488424092363146e-35], [-1.4753995799264272e-34, -5.877873527582078e-34, 9.302065049729489]]) forces = [[ 1.45311531e-34 -5.03373909e-34 -3.76381058e-09] [ 1.99803355e-34 -9.43826078e-35 -3.76381058e-09] [ 1.45311531e-34 -2.37831091e-43 3.76381058e-09] [ 9.08197069e-35 9.43826078e-35 3.76381058e-09]] stress = [ 1.36425431e-11 1.36425431e-11 -1.45374179e-11 -6.75973402e-33 -2.34164055e-33 -1.80552867e-27] energy per atom = -2.5128336054773484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0