element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_33_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.9872638 0.45381962 0.29653077] [0.84060886 0.79860566 0.45389665] [0.95649465 0.37519346 0.99958257]] spacegroup = 33 cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]] ========================================= Step Time Energy fmax BFGS: 0 16:16:40 -80.289040 0.473291 BFGS: 1 16:16:40 -80.307400 0.374177 BFGS: 2 16:16:41 -80.338395 0.319840 BFGS: 3 16:16:41 -80.346394 0.211010 BFGS: 4 16:16:41 -80.351222 0.119959 BFGS: 5 16:16:41 -80.353919 0.115980 BFGS: 6 16:16:41 -80.357203 0.132371 BFGS: 7 16:16:41 -80.358910 0.083853 BFGS: 8 16:16:41 -80.359812 0.086968 BFGS: 9 16:16:41 -80.360736 0.103079 BFGS: 10 16:16:41 -80.362621 0.150351 BFGS: 11 16:16:41 -80.365619 0.195000 BFGS: 12 16:16:41 -80.368849 0.147231 BFGS: 13 16:16:41 -80.370645 0.064250 BFGS: 14 16:16:41 -80.371375 0.056684 BFGS: 15 16:16:41 -80.371932 0.058280 BFGS: 16 16:16:41 -80.372459 0.061171 BFGS: 17 16:16:42 -80.372894 0.047121 BFGS: 18 16:16:42 -80.373278 0.044772 BFGS: 19 16:16:42 -80.373623 0.049668 BFGS: 20 16:16:42 -80.374024 0.056983 BFGS: 21 16:16:42 -80.374278 0.034145 BFGS: 22 16:16:42 -80.374363 0.022428 BFGS: 23 16:16:42 -80.374411 0.022664 BFGS: 24 16:16:42 -80.374467 0.024305 BFGS: 25 16:16:42 -80.374599 0.040945 BFGS: 26 16:16:42 -80.374770 0.044662 BFGS: 27 16:16:42 -80.374905 0.027657 BFGS: 28 16:16:42 -80.374947 0.008637 BFGS: 29 16:16:42 -80.374958 0.009816 BFGS: 30 16:16:42 -80.374968 0.010098 BFGS: 31 16:16:42 -80.374990 0.012628 BFGS: 32 16:16:42 -80.375032 0.018626 BFGS: 33 16:16:42 -80.375085 0.018269 BFGS: 34 16:16:42 -80.375119 0.009869 BFGS: 35 16:16:42 -80.375129 0.004677 BFGS: 36 16:16:42 -80.375131 0.005185 BFGS: 37 16:16:42 -80.375132 0.005228 BFGS: 38 16:16:43 -80.375135 0.005105 BFGS: 39 16:16:43 -80.375141 0.004580 BFGS: 40 16:16:43 -80.375151 0.004625 BFGS: 41 16:16:43 -80.375162 0.003714 BFGS: 42 16:16:43 -80.375167 0.001430 BFGS: 43 16:16:43 -80.375168 0.000165 BFGS: 44 16:16:43 -80.375168 0.000024 BFGS: 45 16:16:43 -80.375168 0.000004 BFGS: 46 16:16:43 -80.375168 0.000000 BFGS: 47 16:16:44 -80.375168 0.000000 BFGS: 48 16:16:44 -80.375168 0.000000 BFGS: 49 16:16:44 -80.375168 0.000000 Minimization converged after 49 steps. Maximum force component: 3.2021692346340114e-09 eV/Angstrom Maximum stress component: 5.158915277779545e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.83631332e-01 4.48927319e-01 3.01076011e-01] [1.63686680e-02 5.51072681e-01 8.01076011e-01] [4.83631332e-01 5.10726808e-02 3.01076011e-01] [5.16368668e-01 9.48927319e-01 8.01076011e-01] [8.30124383e-01 7.93406158e-01 4.48930649e-01] [1.69875617e-01 2.06593842e-01 9.48930649e-01] [3.30124383e-01 7.06593842e-01 4.48930649e-01] [6.69875617e-01 2.93406158e-01 9.48930649e-01] [9.59937809e-01 3.75000000e-01 3.32999399e-06] [4.00621913e-02 6.25000000e-01 5.00003330e-01] [4.59937809e-01 1.25000000e-01 3.32999399e-06] [5.40062191e-01 8.75000000e-01 5.00003330e-01]] cellpar = Cell([5.204464686948942, 7.071030964938032, 5.13720562180878]) forces = [[-1.02172904e-09 1.19475201e-10 -1.65974329e-09] [ 1.02172904e-09 -1.19475201e-10 -1.65974329e-09] [-1.02172904e-09 -1.19475201e-10 -1.65974329e-09] [ 1.02172904e-09 1.19475201e-10 -1.65974329e-09] [-1.02452370e-10 -1.64037617e-09 7.16098986e-10] [ 1.02452370e-10 1.64037617e-09 7.16098986e-10] [-1.02452370e-10 1.64037617e-09 7.16098986e-10] [ 1.02452370e-10 -1.64037617e-09 7.16098986e-10] [ 1.16064216e-10 3.20216923e-09 9.43644447e-10] [-1.16064216e-10 -3.20216923e-09 9.43644447e-10] [ 1.16064216e-10 -3.20216923e-09 9.43644447e-10] [-1.16064216e-10 3.20216923e-09 9.43644447e-10]] stress = [-5.15891528e-11 2.94052319e-11 3.81411117e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.697930649329611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0