element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 16:18:11 -133.259564 1.593308 BFGS: 1 16:18:11 -133.561723 0.988296 BFGS: 2 16:18:12 -133.729401 1.131618 BFGS: 3 16:18:12 -133.770547 1.103195 BFGS: 4 16:18:13 -133.856292 1.034386 BFGS: 5 16:18:13 -133.927324 0.968787 BFGS: 6 16:18:13 -133.992948 0.905039 BFGS: 7 16:18:13 -134.054257 0.842737 BFGS: 8 16:18:13 -134.113464 0.778636 BFGS: 9 16:18:13 -134.168921 0.716757 BFGS: 10 16:18:13 -134.222282 0.657338 BFGS: 11 16:18:13 -134.273505 0.599224 BFGS: 12 16:18:13 -134.322496 0.542526 BFGS: 13 16:18:13 -134.369124 0.487225 BFGS: 14 16:18:14 -134.413231 0.433331 BFGS: 15 16:18:14 -134.454642 0.380847 BFGS: 16 16:18:14 -134.493172 0.329780 BFGS: 17 16:18:14 -134.528621 0.304476 BFGS: 18 16:18:14 -134.560825 0.283968 BFGS: 19 16:18:14 -134.589588 0.259998 BFGS: 20 16:18:15 -134.613923 0.231725 BFGS: 21 16:18:15 -134.635133 0.201137 BFGS: 22 16:18:15 -134.652321 0.167290 BFGS: 23 16:18:15 -134.665251 0.129905 BFGS: 24 16:18:15 -134.673746 0.088181 BFGS: 25 16:18:16 -134.677414 0.062974 BFGS: 26 16:18:16 -134.676092 0.070510 BFGS: 27 16:18:16 -134.676264 0.065477 BFGS: 28 16:18:17 -134.676820 0.027458 BFGS: 29 16:18:17 -134.677035 0.025440 BFGS: 30 16:18:17 -134.677279 0.015527 BFGS: 31 16:18:18 -134.677404 0.007377 BFGS: 32 16:18:18 -134.677470 0.005702 BFGS: 33 16:18:19 -134.677481 0.002592 BFGS: 34 16:18:19 -134.677483 0.000749 BFGS: 35 16:18:19 -134.677485 0.000155 BFGS: 36 16:18:19 -134.677486 0.000021 BFGS: 37 16:18:20 -134.677486 0.000004 BFGS: 38 16:18:20 -134.677486 0.000000 BFGS: 39 16:18:20 -134.677486 0.000000 BFGS: 40 16:18:21 -134.677486 0.000000 Minimization converged after 40 steps. Maximum force component: 5.512951257629818e-10 eV/Angstrom Maximum stress component: 5.5065659668194184e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.88693979e-01 0.00000000e+00 4.97469878e-36] [3.11306021e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 6.88693979e-01 0.00000000e+00] [0.00000000e+00 3.11306021e-01 1.34568845e-36] [8.11306021e-01 5.00000000e-01 0.00000000e+00] [1.88693979e-01 5.00000000e-01 2.69137690e-36] [5.00000000e-01 8.11306021e-01 5.38275380e-36] [5.00000000e-01 1.88693979e-01 0.00000000e+00] [6.47986231e-01 1.47986231e-01 8.33023438e-01] [3.52013769e-01 8.52013769e-01 8.33023438e-01] [8.52013769e-01 6.47986231e-01 8.33023438e-01] [1.47986231e-01 3.52013769e-01 8.33023438e-01] [3.52013769e-01 1.47986231e-01 1.66976562e-01] [6.47986231e-01 8.52013769e-01 1.66976562e-01] [1.47986231e-01 6.47986231e-01 1.66976562e-01] [8.52013769e-01 3.52013769e-01 1.66976562e-01]] cellpar = Cell([[9.43697905772055, -1.1800256965394889e-36, 1.495893490821052e-39], [5.322850974829532e-36, 9.436979057720535, -5.681596020687728e-20], [7.840678057495317e-38, -1.747169227850681e-20, 4.472455026310862]]) forces = [[-3.09689696e-27 2.26311701e-27 -1.36252465e-47] [ 1.90578274e-27 -2.38222843e-27 9.03205100e-28] [-2.38222843e-27 1.42933706e-27 -2.14511211e-27] [-2.85867412e-27 -3.33511980e-27 -1.35480765e-27] [-5.95557107e-29 -2.56089556e-27 3.38701912e-28] [ 9.52891372e-28 -1.04748786e-48 2.68139014e-28] [ 1.42933706e-27 1.13155850e-27 2.25801275e-28] [-7.14668529e-28 1.07200279e-27 -5.64503187e-29] [-5.51295126e-10 -4.65278990e-30 -2.20509058e-31] [ 5.51295126e-10 -6.89354518e-47 8.73880068e-50] [-9.67780299e-29 -5.51295126e-10 3.31910898e-30] [ 3.10953514e-46 5.51295126e-10 -3.31910898e-30] [ 5.51295126e-10 2.60556234e-29 -5.09927196e-31] [-5.51295126e-10 6.89354518e-47 -8.73880068e-50] [-5.95557107e-29 5.51295126e-10 -3.31910898e-30] [-3.10953514e-46 -5.51295126e-10 2.87809086e-30] [ 1.82649241e-10 1.82649241e-10 -1.47725938e-10] [-1.82649241e-10 -1.82649241e-10 -1.47725938e-10] [-1.82649241e-10 1.82649241e-10 -1.47725938e-10] [ 1.82649241e-10 -1.82649241e-10 -1.47725938e-10] [-1.82649241e-10 1.82649241e-10 1.47725938e-10] [ 1.82649241e-10 -1.82649241e-10 1.47725938e-10] [ 1.82649241e-10 1.82649241e-10 1.47725938e-10] [-1.82649241e-10 -1.82649241e-10 1.47725938e-10]] stress = [-1.78773861e-11 -1.78773861e-11 -5.50656597e-11 -2.33926821e-28 9.65815894e-50 -3.56351081e-63] energy per atom = -5.515548822499974 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0