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 15:37:24 -4.625743 3.975246 BFGS: 1 15:37:25 -4.709222 6.710267 BFGS: 2 15:37:25 -5.399249 3.503175 BFGS: 3 15:37:25 -5.816757 3.491708 BFGS: 4 15:37:25 -6.176165 3.259690 BFGS: 5 15:37:25 -6.501245 3.040003 BFGS: 6 15:37:25 -6.800207 2.833056 BFGS: 7 15:37:25 -7.077104 2.638688 BFGS: 8 15:37:25 -7.334345 2.456476 BFGS: 9 15:37:25 -7.573612 2.285873 BFGS: 10 15:37:25 -7.796237 2.126277 BFGS: 11 15:37:25 -8.003362 1.977072 BFGS: 12 15:37:25 -8.196018 1.837647 BFGS: 13 15:37:25 -8.375154 1.707406 BFGS: 14 15:37:25 -8.541652 1.585781 BFGS: 15 15:37:25 -8.696342 1.472231 BFGS: 16 15:37:26 -8.839998 1.366243 BFGS: 17 15:37:26 -8.973348 1.267335 BFGS: 18 15:37:26 -9.097074 1.175053 BFGS: 19 15:37:26 -9.211816 1.088971 BFGS: 20 15:37:26 -9.318172 1.008690 BFGS: 21 15:37:26 -9.416705 0.933836 BFGS: 22 15:37:26 -9.507940 0.864058 BFGS: 23 15:37:26 -9.592368 0.799026 BFGS: 24 15:37:26 -9.670449 0.738434 BFGS: 25 15:37:26 -9.742616 0.681993 BFGS: 26 15:37:26 -9.809270 0.629434 BFGS: 27 15:37:26 -9.870789 0.580503 BFGS: 28 15:37:26 -9.927526 0.534964 BFGS: 29 15:37:26 -9.979811 0.492595 BFGS: 30 15:37:26 -10.027951 0.453189 BFGS: 31 15:37:26 -10.072236 0.416552 BFGS: 32 15:37:26 -10.112936 0.382501 BFGS: 33 15:37:26 -10.150301 0.350865 BFGS: 34 15:37:26 -10.184568 0.321487 BFGS: 35 15:37:26 -10.215957 0.294215 BFGS: 36 15:37:26 -10.244672 0.268910 BFGS: 37 15:37:26 -10.270908 0.245442 BFGS: 38 15:37:26 -10.294841 0.223687 BFGS: 39 15:37:26 -10.316641 0.203530 BFGS: 40 15:37:26 -10.336462 0.184865 BFGS: 41 15:37:26 -10.354452 0.167591 BFGS: 42 15:37:26 -10.370745 0.151613 BFGS: 43 15:37:26 -10.385469 0.136843 BFGS: 44 15:37:26 -10.398742 0.123199 BFGS: 45 15:37:26 -10.410674 0.110604 BFGS: 46 15:37:26 -10.421368 0.098985 BFGS: 47 15:37:26 -10.430920 0.088275 BFGS: 48 15:37:26 -10.439419 0.078412 BFGS: 49 15:37:26 -10.446947 0.069336 BFGS: 50 15:37:26 -10.453582 0.060991 BFGS: 51 15:37:26 -10.459396 0.053327 BFGS: 52 15:37:26 -10.464456 0.046296 BFGS: 53 15:37:26 -10.468823 0.039852 BFGS: 54 15:37:26 -10.472557 0.033953 BFGS: 55 15:37:26 -10.475709 0.028560 BFGS: 56 15:37:26 -10.478330 0.023637 BFGS: 57 15:37:26 -10.480467 0.019150 BFGS: 58 15:37:26 -10.482161 0.015065 BFGS: 59 15:37:26 -10.483454 0.011909 BFGS: 60 15:37:26 -10.484381 0.009573 BFGS: 61 15:37:26 -10.484978 0.006949 BFGS: 62 15:37:26 -10.485276 0.006540 BFGS: 63 15:37:26 -10.485323 0.008618 BFGS: 64 15:37:26 -10.485325 0.009209 BFGS: 65 15:37:26 -10.485329 0.010602 BFGS: 66 15:37:26 -10.485337 0.013343 BFGS: 67 15:37:26 -10.485360 0.018333 BFGS: 68 15:37:26 -10.485413 0.033821 BFGS: 69 15:37:27 -10.485533 0.050467 BFGS: 70 15:37:27 -10.485741 0.038839 BFGS: 71 15:37:27 -10.485871 0.006765 BFGS: 72 15:37:27 -10.485929 0.002949 BFGS: 73 15:37:27 -10.485943 0.004512 BFGS: 74 15:37:27 -10.485944 0.002168 BFGS: 75 15:37:27 -10.485944 0.000965 BFGS: 76 15:37:27 -10.485944 0.000023 BFGS: 77 15:37:27 -10.485944 0.000015 BFGS: 78 15:37:27 -10.485944 0.000001 BFGS: 79 15:37:27 -10.485944 0.000000 Minimization converged after 79 steps. Maximum force component: 3.763656968368192e-09 eV/Angstrom Maximum stress component: 1.45350448806716e-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([[4.527003640023956, -1.5826865409319576e-16, -8.820453051290429e-37], [-2.263501820011978, 3.9205001552853704, -3.6664478158513313e-37], [-1.1289755958870619e-36, -2.5148894832960354e-35, 9.302065049729471]]) forces = [[-2.17967297e-34 -1.25843477e-34 -3.76365697e-09] [ 7.26557656e-34 -7.55060865e-34 -3.76365697e-09] [ 1.08983648e-33 -3.77530432e-34 3.76365697e-09] [-4.35934593e-34 2.51686955e-34 3.76365697e-09]] stress = [ 1.36425424e-11 1.36425424e-11 -1.45350449e-11 1.82593422e-46 5.03363539e-47 9.29584706e-28] energy per atom = -2.512833605477346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0