element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 10:21:04 -60.175721 0.366119 BFGS: 1 10:21:04 -60.187928 0.260839 BFGS: 2 10:21:04 -60.213787 0.337319 BFGS: 3 10:21:04 -60.219640 0.306595 BFGS: 4 10:21:04 -60.238485 0.299024 BFGS: 5 10:21:04 -60.252497 0.269629 BFGS: 6 10:21:04 -60.257620 0.155331 BFGS: 7 10:21:05 -60.260653 0.151164 BFGS: 8 10:21:05 -60.264894 0.217629 BFGS: 9 10:21:05 -60.270453 0.215887 BFGS: 10 10:21:05 -60.275095 0.166919 BFGS: 11 10:21:05 -60.277338 0.088358 BFGS: 12 10:21:05 -60.278277 0.063353 BFGS: 13 10:21:05 -60.279210 0.088717 BFGS: 14 10:21:05 -60.280356 0.082785 BFGS: 15 10:21:05 -60.281013 0.046422 BFGS: 16 10:21:05 -60.281157 0.012880 BFGS: 17 10:21:05 -60.281175 0.011025 BFGS: 18 10:21:05 -60.281179 0.011534 BFGS: 19 10:21:05 -60.281188 0.011987 BFGS: 20 10:21:06 -60.281208 0.012043 BFGS: 21 10:21:06 -60.281248 0.010805 BFGS: 22 10:21:06 -60.281303 0.010924 BFGS: 23 10:21:06 -60.281358 0.006588 BFGS: 24 10:21:06 -60.281374 0.001927 BFGS: 25 10:21:06 -60.281376 0.000254 BFGS: 26 10:21:06 -60.281376 0.000039 BFGS: 27 10:21:06 -60.281376 0.000011 BFGS: 28 10:21:06 -60.281376 0.000002 BFGS: 29 10:21:06 -60.281376 0.000000 BFGS: 30 10:21:07 -60.281376 0.000000 BFGS: 31 10:21:07 -60.281376 0.000000 Minimization converged after 31 steps. Maximum force component: 1.1832362128181574e-09 eV/Angstrom Maximum stress component: 7.78591247941953e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.81340309e-01 7.42590941e-01 7.95053067e-01] [2.57409059e-01 8.38749368e-01 4.61719734e-01] [1.61250632e-01 4.18659691e-01 1.28386400e-01] [7.42590941e-01 5.81340309e-01 2.04946933e-01] [8.38749368e-01 2.57409059e-01 5.38280266e-01] [4.18659691e-01 1.61250632e-01 8.71613600e-01] [5.24039607e-01 3.09518762e-16 6.66666667e-01] [8.73846389e-17 5.24039607e-01 3.33333333e-01] [4.75960393e-01 4.75960393e-01 2.25975780e-32]] cellpar = Cell([[5.082005435136366, -7.621934240028455e-18, 1.7349681949470183e-41], [-2.541002717568183, 4.401145808998684, 4.455097436716627e-41], [1.8953052211766644e-41, -1.0640771572333371e-38, 5.5277470331377625]]) forces = [[-7.87083051e-11 -5.87039189e-10 9.73024083e-10] [ 5.47745003e-10 2.25356203e-10 9.73024083e-10] [-4.69036698e-10 3.61682986e-10 9.73024083e-10] [-4.69036698e-10 -3.61682986e-10 -9.73024083e-10] [-7.87083051e-11 5.87039189e-10 -9.73024083e-10] [ 5.47745003e-10 -2.25356203e-10 -9.73024083e-10] [-1.18323621e-09 1.77460428e-27 -4.03950217e-51] [ 5.91618106e-10 -1.02471262e-09 -5.45077941e-31] [ 5.91618106e-10 1.02471262e-09 1.44122432e-50]] stress = [ 6.04350748e-11 6.04350748e-11 7.78591248e-11 -5.40424795e-33 -1.02646976e-49 -2.62033938e-26] energy per atom = -6.69793064932959 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 10:21:30 -60.205467 0.347393 BFGS: 1 10:21:30 -60.217721 0.298817 BFGS: 2 10:21:31 -60.240006 0.182064 BFGS: 3 10:21:31 -60.242877 0.161242 BFGS: 4 10:21:31 -60.261490 0.288687 BFGS: 5 10:21:31 -60.265472 0.179441 BFGS: 6 10:21:31 -60.266761 0.079358 BFGS: 7 10:21:31 -60.267341 0.085173 BFGS: 8 10:21:31 -60.269150 0.138704 BFGS: 9 10:21:31 -60.272196 0.247627 BFGS: 10 10:21:31 -60.276447 0.291150 BFGS: 11 10:21:31 -60.279335 0.195129 BFGS: 12 10:21:32 -60.280356 0.068511 BFGS: 13 10:21:32 -60.280612 0.040817 BFGS: 14 10:21:32 -60.280823 0.050773 BFGS: 15 10:21:32 -60.281045 0.039948 BFGS: 16 10:21:32 -60.281149 0.021440 BFGS: 17 10:21:32 -60.281172 0.010486 BFGS: 18 10:21:32 -60.281177 0.010568 BFGS: 19 10:21:32 -60.281185 0.010409 BFGS: 20 10:21:32 -60.281204 0.014360 BFGS: 21 10:21:32 -60.281242 0.022386 BFGS: 22 10:21:33 -60.281303 0.025775 BFGS: 23 10:21:33 -60.281355 0.017577 BFGS: 24 10:21:33 -60.281374 0.005407 BFGS: 25 10:21:33 -60.281376 0.000413 BFGS: 26 10:21:33 -60.281376 0.000066 BFGS: 27 10:21:33 -60.281376 0.000014 BFGS: 28 10:21:33 -60.281376 0.000002 BFGS: 29 10:21:33 -60.281376 0.000000 BFGS: 30 10:21:33 -60.281376 0.000000 BFGS: 31 10:21:34 -60.281376 0.000000 Minimization converged after 31 steps. Maximum force component: 2.4014268780390242e-09 eV/Angstrom Maximum stress component: 4.7127275594200424e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.18659691e-01 2.57409059e-01 7.95053067e-01] [7.42590941e-01 1.61250632e-01 4.61719734e-01] [8.38749368e-01 5.81340309e-01 1.28386400e-01] [2.57409059e-01 4.18659691e-01 2.04946933e-01] [1.61250632e-01 7.42590941e-01 5.38280266e-01] [5.81340309e-01 8.38749368e-01 8.71613600e-01] [4.75960393e-01 5.05889714e-17 6.66666667e-01] [0.00000000e+00 4.75960393e-01 3.33333333e-01] [5.24039607e-01 5.24039607e-01 0.00000000e+00]] cellpar = Cell([[5.082005434792661, -6.901740788479565e-19, 1.093180148436799e-40], [-2.5410027173963305, 4.401145808701027, 6.00223232429884e-40], [1.1944988099468414e-40, -6.740173856078793e-38, 5.527747033276743]]) forces = [[-5.32154055e-10 1.09935889e-09 1.17359766e-09] [-6.85995699e-10 -1.01053838e-09 1.17359766e-09] [ 1.21814975e-09 -8.88205146e-11 1.17359766e-09] [ 1.21814975e-09 8.88205146e-11 -1.17359766e-09] [-5.32154055e-10 -1.09935889e-09 -1.17359766e-09] [-6.85995699e-10 1.01053838e-09 -1.17359766e-09] [ 2.40142688e-09 -3.26131604e-28 5.16566191e-50] [-1.20071344e-09 2.07969668e-09 3.63385294e-31] [-1.20071344e-09 -2.07969668e-09 -3.35283274e-49]] stress = [-1.40934163e-11 -1.40934163e-11 4.71272756e-11 -1.30298830e-48 -3.90119229e-49 -4.70180950e-27] energy per atom = -6.697930649329624 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0