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 15:34:14 -80.289040 0.4733 BFGS: 1 15:34:14 -80.307400 0.3742 BFGS: 2 15:34:14 -80.338395 0.3198 BFGS: 3 15:34:14 -80.346394 0.2110 BFGS: 4 15:34:14 -80.351222 0.1200 BFGS: 5 15:34:14 -80.353919 0.1160 BFGS: 6 15:34:14 -80.357203 0.1324 BFGS: 7 15:34:14 -80.358910 0.0839 BFGS: 8 15:34:14 -80.359812 0.0870 BFGS: 9 15:34:14 -80.360736 0.1031 BFGS: 10 15:34:14 -80.362621 0.1504 BFGS: 11 15:34:14 -80.365619 0.1950 BFGS: 12 15:34:14 -80.368849 0.1472 BFGS: 13 15:34:14 -80.370645 0.0643 BFGS: 14 15:34:14 -80.371375 0.0567 BFGS: 15 15:34:14 -80.371932 0.0583 BFGS: 16 15:34:14 -80.372459 0.0612 BFGS: 17 15:34:14 -80.372894 0.0471 BFGS: 18 15:34:14 -80.373278 0.0448 BFGS: 19 15:34:14 -80.373623 0.0497 BFGS: 20 15:34:14 -80.374024 0.0570 BFGS: 21 15:34:14 -80.374278 0.0341 BFGS: 22 15:34:14 -80.374363 0.0224 BFGS: 23 15:34:14 -80.374411 0.0227 BFGS: 24 15:34:14 -80.374467 0.0243 BFGS: 25 15:34:14 -80.374599 0.0409 BFGS: 26 15:34:14 -80.374770 0.0447 BFGS: 27 15:34:14 -80.374905 0.0277 BFGS: 28 15:34:14 -80.374947 0.0086 BFGS: 29 15:34:14 -80.374958 0.0098 BFGS: 30 15:34:14 -80.374968 0.0101 BFGS: 31 15:34:14 -80.374990 0.0126 BFGS: 32 15:34:14 -80.375032 0.0186 BFGS: 33 15:34:14 -80.375085 0.0183 BFGS: 34 15:34:14 -80.375119 0.0099 BFGS: 35 15:34:14 -80.375129 0.0047 BFGS: 36 15:34:14 -80.375131 0.0052 BFGS: 37 15:34:14 -80.375132 0.0052 BFGS: 38 15:34:14 -80.375135 0.0051 BFGS: 39 15:34:14 -80.375141 0.0046 BFGS: 40 15:34:14 -80.375151 0.0046 BFGS: 41 15:34:14 -80.375162 0.0037 BFGS: 42 15:34:14 -80.375167 0.0014 BFGS: 43 15:34:14 -80.375168 0.0002 BFGS: 44 15:34:14 -80.375168 0.0000 BFGS: 45 15:34:14 -80.375168 0.0000 BFGS: 46 15:34:14 -80.375168 0.0000 BFGS: 47 15:34:14 -80.375168 0.0000 BFGS: 48 15:34:14 -80.375168 0.0000 BFGS: 49 15:34:14 -80.375168 0.0000 Minimization converged after 49 steps. Maximum force component: 3.202171346226163e-09 eV/Angstrom Maximum stress component: 5.158929533320887e-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 3.32999398e-06] [4.00621913e-02 6.25000000e-01 5.00003330e-01] [4.59937809e-01 1.25000000e-01 3.32999398e-06] [5.40062191e-01 8.75000000e-01 5.00003330e-01]] cellpar = Cell([5.204464686948944, 7.071030964938034, 5.137205621808779]) forces = [[-1.02173329e-09 1.19457021e-10 -1.65976041e-09] [ 1.02173329e-09 -1.19457021e-10 -1.65976041e-09] [-1.02173329e-09 -1.19457021e-10 -1.65976041e-09] [ 1.02173329e-09 1.19457021e-10 -1.65976041e-09] [-1.02428243e-10 -1.64038902e-09 7.16102160e-10] [ 1.02428243e-10 1.64038902e-09 7.16102160e-10] [-1.02428243e-10 1.64038902e-09 7.16102160e-10] [ 1.02428243e-10 -1.64038902e-09 7.16102160e-10] [ 1.16093362e-10 3.20217135e-09 9.43658277e-10] [-1.16093362e-10 -3.20217135e-09 9.43658277e-10] [ 1.16093362e-10 -3.20217135e-09 9.43658277e-10] [-1.16093362e-10 3.20217135e-09 9.43658277e-10]] stress = [-5.15892953e-11 2.94052604e-11 3.81414264e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.69793064932961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0