element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 16:01:48 -157.824400 1.772916 BFGS: 1 16:01:48 -158.192425 1.095088 BFGS: 2 16:01:48 -158.528984 0.828829 BFGS: 3 16:01:48 -158.641036 0.789489 BFGS: 4 16:01:48 -158.790194 0.659291 BFGS: 5 16:01:48 -158.889158 0.590785 BFGS: 6 16:01:48 -158.969469 0.456276 BFGS: 7 16:01:48 -159.006214 0.327642 BFGS: 8 16:01:48 -159.020349 0.288542 BFGS: 9 16:01:49 -159.031158 0.257898 BFGS: 10 16:01:49 -159.056709 0.257926 BFGS: 11 16:01:49 -159.078242 0.273862 BFGS: 12 16:01:49 -159.094377 0.182420 BFGS: 13 16:01:49 -159.102552 0.127281 BFGS: 14 16:01:49 -159.108917 0.147418 BFGS: 15 16:01:49 -159.118339 0.189677 BFGS: 16 16:01:49 -159.125727 0.149575 BFGS: 17 16:01:49 -159.128989 0.059168 BFGS: 18 16:01:49 -159.129958 0.057773 BFGS: 19 16:01:49 -159.130810 0.055719 BFGS: 20 16:01:49 -159.132837 0.107255 BFGS: 21 16:01:49 -159.137052 0.172826 BFGS: 22 16:01:49 -159.144274 0.210243 BFGS: 23 16:01:49 -159.151383 0.166480 BFGS: 24 16:01:49 -159.155772 0.109299 BFGS: 25 16:01:49 -159.156614 0.104272 BFGS: 26 16:01:49 -159.157104 0.100614 BFGS: 27 16:01:49 -159.158205 0.094421 BFGS: 28 16:01:49 -159.160532 0.119375 BFGS: 29 16:01:49 -159.164837 0.167302 BFGS: 30 16:01:49 -159.169020 0.182083 BFGS: 31 16:01:49 -159.173211 0.177769 BFGS: 32 16:01:49 -159.177216 0.160524 BFGS: 33 16:01:49 -159.180785 0.133911 BFGS: 34 16:01:49 -159.183679 0.100263 BFGS: 35 16:01:50 -159.185693 0.060962 BFGS: 36 16:01:50 -159.186650 0.016139 BFGS: 37 16:01:50 -159.186708 0.012010 BFGS: 38 16:01:50 -159.186714 0.011328 BFGS: 39 16:01:50 -159.186726 0.010019 BFGS: 40 16:01:50 -159.186737 0.009276 BFGS: 41 16:01:50 -159.186778 0.009264 BFGS: 42 16:01:50 -159.186853 0.012774 BFGS: 43 16:01:50 -159.186985 0.014392 BFGS: 44 16:01:50 -159.187110 0.010260 BFGS: 45 16:01:50 -159.187163 0.003421 BFGS: 46 16:01:50 -159.187170 0.000369 BFGS: 47 16:01:50 -159.187171 0.000035 BFGS: 48 16:01:50 -159.187171 0.000007 BFGS: 49 16:01:50 -159.187171 0.000002 BFGS: 50 16:01:50 -159.187171 0.000000 BFGS: 51 16:01:50 -159.187171 0.000000 BFGS: 52 16:01:50 -159.187171 0.000000 BFGS: 53 16:01:50 -159.187171 0.000000 Minimization converged after 53 steps. Maximum force component: 3.4171870888499707e-09 eV/Angstrom Maximum stress component: 5.280340381453914e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.85287043e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.03019360e-52 5.00000000e-01] [2.50000000e-01 2.50000000e-01 6.23063894e-01] [7.50000000e-01 7.50000000e-01 8.76936106e-01] [7.50000000e-01 7.50000000e-01 3.76936106e-01] [2.50000000e-01 2.50000000e-01 1.23063894e-01] [3.89639932e-01 9.48842860e-01 2.16975461e-01] [1.10360068e-01 5.51157140e-01 2.16975461e-01] [6.10360068e-01 4.48842860e-01 2.83024539e-01] [8.89639932e-01 5.11571404e-02 2.83024539e-01] [6.10360068e-01 5.11571404e-02 7.83024539e-01] [8.89639932e-01 4.48842860e-01 7.83024539e-01] [3.89639932e-01 5.51157140e-01 7.16975461e-01] [1.10360068e-01 9.48842860e-01 7.16975461e-01] [6.34539425e-01 9.36153945e-01 3.41820657e-01] [8.65460575e-01 5.63846055e-01 3.41820657e-01] [3.65460575e-01 4.36153945e-01 1.58179343e-01] [1.34539425e-01 6.38460547e-02 1.58179343e-01] [3.65460575e-01 6.38460547e-02 6.58179343e-01] [1.34539425e-01 4.36153945e-01 6.58179343e-01] [6.34539425e-01 5.63846055e-01 8.41820657e-01] [8.65460575e-01 9.36153945e-01 8.41820657e-01]] cellpar = Cell([[4.855951763587568, -2.1468612930807245e-36, 0.0], [2.818491477339595e-35, 8.107592307715693, 0.0], [0.0, 0.0, 8.971385710208917]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.39416906e-31 1.05848434e-67 1.36888372e-10] [ 0.00000000e+00 0.00000000e+00 -1.36888372e-10] [ 0.00000000e+00 0.00000000e+00 -1.36888372e-10] [ 0.00000000e+00 0.00000000e+00 1.36888372e-10] [ 1.11448738e-09 -3.88671352e-10 7.19359367e-10] [-1.11448738e-09 3.88671352e-10 7.19359367e-10] [-1.11448738e-09 -3.88671352e-10 -7.19359367e-10] [ 1.11448738e-09 3.88671352e-10 -7.19359367e-10] [-1.11448738e-09 3.88671352e-10 -7.19359367e-10] [ 1.11448738e-09 -3.88671352e-10 -7.19359367e-10] [ 1.11448738e-09 3.88671352e-10 7.19359367e-10] [-1.11448738e-09 -3.88671352e-10 7.19359367e-10] [ 1.08651569e-10 -3.41718709e-09 -1.22579318e-09] [-1.08651569e-10 3.41718709e-09 -1.22579318e-09] [-1.08651569e-10 -3.41718709e-09 1.22579318e-09] [ 1.08651569e-10 3.41718709e-09 1.22579318e-09] [-1.08651569e-10 3.41718709e-09 1.22579318e-09] [ 1.08651569e-10 -3.41718709e-09 1.22579318e-09] [ 1.08651569e-10 3.41718709e-09 -1.22579318e-09] [-1.08651569e-10 -3.41718709e-09 -1.22579318e-09]] stress = [-3.35311857e-11 2.93771772e-11 -5.28034038e-11 0.00000000e+00 0.00000000e+00 -1.00185339e-32] energy per atom = -6.632798782170318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0