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 19:19:05 -133.259564 1.5933 BFGS: 1 19:19:05 -133.561723 0.9883 BFGS: 2 19:19:05 -133.729401 1.1316 BFGS: 3 19:19:05 -133.770547 1.1032 BFGS: 4 19:19:05 -133.856292 1.0344 BFGS: 5 19:19:05 -133.927324 0.9688 BFGS: 6 19:19:05 -133.992948 0.9050 BFGS: 7 19:19:05 -134.054257 0.8427 BFGS: 8 19:19:05 -134.113464 0.7786 BFGS: 9 19:19:05 -134.168921 0.7168 BFGS: 10 19:19:05 -134.222282 0.6573 BFGS: 11 19:19:05 -134.273505 0.5992 BFGS: 12 19:19:05 -134.322496 0.5425 BFGS: 13 19:19:05 -134.369124 0.4872 BFGS: 14 19:19:05 -134.413231 0.4333 BFGS: 15 19:19:05 -134.454642 0.3808 BFGS: 16 19:19:05 -134.493172 0.3298 BFGS: 17 19:19:05 -134.528621 0.3045 BFGS: 18 19:19:05 -134.560825 0.2840 BFGS: 19 19:19:05 -134.589588 0.2600 BFGS: 20 19:19:05 -134.613923 0.2317 BFGS: 21 19:19:05 -134.635133 0.2011 BFGS: 22 19:19:05 -134.652321 0.1673 BFGS: 23 19:19:05 -134.665251 0.1299 BFGS: 24 19:19:05 -134.673746 0.0882 BFGS: 25 19:19:05 -134.677414 0.0630 BFGS: 26 19:19:05 -134.676092 0.0705 BFGS: 27 19:19:05 -134.676264 0.0655 BFGS: 28 19:19:05 -134.676820 0.0275 BFGS: 29 19:19:06 -134.677035 0.0254 BFGS: 30 19:19:06 -134.677279 0.0155 BFGS: 31 19:19:06 -134.677404 0.0074 BFGS: 32 19:19:06 -134.677470 0.0057 BFGS: 33 19:19:06 -134.677481 0.0026 BFGS: 34 19:19:06 -134.677483 0.0007 BFGS: 35 19:19:06 -134.677485 0.0002 BFGS: 36 19:19:06 -134.677486 0.0000 BFGS: 37 19:19:06 -134.677486 0.0000 BFGS: 38 19:19:06 -134.677486 0.0000 BFGS: 39 19:19:06 -134.677486 0.0000 BFGS: 40 19:19:06 -134.677486 0.0000 Minimization converged after 40 steps. Maximum force component: 5.524732994186776e-10 eV/Angstrom Maximum stress component: 4.668125259189542e-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 1.72248122e-34] [7.50000000e-01 2.50000000e-01 4.30620304e-35] [2.50000000e-01 7.50000000e-01 8.61240609e-35] [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 3.19718729e-36 0.00000000e+00] [3.11306021e-01 7.33524210e-36 1.22334337e-35] [1.54030656e-33 6.88693979e-01 0.00000000e+00] [1.53945318e-33 3.11306021e-01 1.72248122e-34] [8.11306021e-01 5.00000000e-01 0.00000000e+00] [1.88693979e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.11306021e-01 1.72248122e-34] [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([[9.436979057719993, -3.049952193098805e-36, 2.430302656460746e-36], [2.5238762023543376e-35, 9.436979057719983, -2.6732949972279397e-18], [-3.6442539539374085e-37, -1.1413522986715137e-18, 4.472455026310607]]) forces = [[-3.33511980e-27 3.33511980e-27 4.51602550e-28] [-9.52891372e-28 9.52891372e-28 -4.51602550e-28] [-4.76445686e-28 2.38222843e-27 6.77403825e-28] [ 4.76445686e-28 -1.42933706e-27 4.51602550e-28] [ 5.95557107e-28 -5.13668005e-28 -5.64503187e-29] [-2.38222843e-28 -1.42933706e-27 -5.64503187e-29] [ 4.76445686e-28 -3.49889801e-28 9.91163218e-47] [ 2.38222843e-28 2.38222843e-28 -5.64503187e-29] [-5.52473299e-10 1.26555885e-28 -8.82036230e-31] [ 5.52473299e-10 -1.48889277e-29 1.46496015e-46] [-1.47756417e-45 -5.52473299e-10 1.57385945e-28] [-9.67780299e-29 5.52473299e-10 -1.56503909e-28] [ 5.52473299e-10 -8.18891023e-29 8.82036230e-31] [-5.52473299e-10 1.48889277e-29 -4.41018115e-31] [ 1.47756417e-45 5.52473299e-10 -1.57385945e-28] [ 8.18891023e-29 -5.52473299e-10 1.56407436e-28] [ 4.13816930e-10 4.13816930e-10 -3.32359648e-10] [-4.13816930e-10 -4.13816930e-10 -3.32359648e-10] [-4.13816930e-10 4.13816930e-10 -3.32359648e-10] [ 4.13816930e-10 -4.13816930e-10 -3.32359648e-10] [-4.13816930e-10 4.13816930e-10 3.32359648e-10] [ 4.13816930e-10 -4.13816930e-10 3.32359648e-10] [ 4.13816930e-10 4.13816930e-10 3.32359648e-10] [-4.13816930e-10 -4.13816930e-10 3.32359648e-10]] stress = [-1.34786935e-11 -1.34786935e-11 -4.66812526e-11 2.55634967e-27 -2.43932582e-49 -4.61427037e-63] energy per atom = -5.515548822675185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0