element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 16:22:51 -298.212223 6.406715 BFGS: 1 16:22:52 -303.583236 3.024384 BFGS: 2 16:22:52 -305.817375 1.632626 BFGS: 3 16:22:52 -306.255032 0.682830 BFGS: 4 16:22:52 -306.382928 0.558954 BFGS: 5 16:22:52 -306.499841 0.255064 BFGS: 6 16:22:52 -306.520612 0.178197 BFGS: 7 16:22:52 -306.533059 0.174000 BFGS: 8 16:22:52 -306.544089 0.156613 BFGS: 9 16:22:52 -306.552055 0.137886 BFGS: 10 16:22:52 -306.557635 0.128075 BFGS: 11 16:22:52 -306.564808 0.124116 BFGS: 12 16:22:52 -306.576153 0.153949 BFGS: 13 16:22:52 -306.591522 0.163393 BFGS: 14 16:22:52 -306.605512 0.152303 BFGS: 15 16:22:52 -306.614435 0.159630 BFGS: 16 16:22:52 -306.621935 0.159986 BFGS: 17 16:22:52 -306.629983 0.156231 BFGS: 18 16:22:52 -306.642285 0.170412 BFGS: 19 16:22:52 -306.658816 0.181612 BFGS: 20 16:22:52 -306.679233 0.190432 BFGS: 21 16:22:52 -306.702690 0.198219 BFGS: 22 16:22:52 -306.727719 0.205758 BFGS: 23 16:22:52 -306.751838 0.213214 BFGS: 24 16:22:53 -306.773431 0.219789 BFGS: 25 16:22:53 -306.791108 0.222209 BFGS: 26 16:22:53 -306.805522 0.211418 BFGS: 27 16:22:53 -306.817564 0.178223 BFGS: 28 16:22:53 -306.832211 0.106664 BFGS: 29 16:22:53 -306.837438 0.061475 BFGS: 30 16:22:53 -306.838649 0.059820 BFGS: 31 16:22:53 -306.839108 0.059613 BFGS: 32 16:22:53 -306.839805 0.059896 BFGS: 33 16:22:53 -306.840560 0.060639 BFGS: 34 16:22:53 -306.841128 0.061029 BFGS: 35 16:22:53 -306.841501 0.060455 BFGS: 36 16:22:54 -306.841980 0.058531 BFGS: 37 16:22:54 -306.842948 0.053281 BFGS: 38 16:22:54 -306.844718 0.074362 BFGS: 39 16:22:54 -306.846930 0.073766 BFGS: 40 16:22:54 -306.848308 0.038865 BFGS: 41 16:22:54 -306.848625 0.011638 BFGS: 42 16:22:55 -306.848653 0.013044 BFGS: 43 16:22:55 -306.848661 0.013656 BFGS: 44 16:22:55 -306.848692 0.015033 BFGS: 45 16:22:55 -306.848759 0.016839 BFGS: 46 16:22:55 -306.848937 0.019449 BFGS: 47 16:22:56 -306.849343 0.025305 BFGS: 48 16:22:56 -306.850074 0.032543 BFGS: 49 16:22:56 -306.850738 0.032148 BFGS: 50 16:22:56 -306.851356 0.027002 BFGS: 51 16:22:56 -306.851858 0.018233 BFGS: 52 16:22:57 -306.852145 0.005988 BFGS: 53 16:22:57 -306.852170 0.000796 BFGS: 54 16:22:57 -306.852171 0.000122 BFGS: 55 16:22:57 -306.852172 0.000016 BFGS: 56 16:22:57 -306.852172 0.000002 BFGS: 57 16:22:57 -306.852172 0.000000 BFGS: 58 16:22:57 -306.852172 0.000000 BFGS: 59 16:22:57 -306.852172 0.000000 BFGS: 60 16:22:58 -306.852172 0.000000 Minimization converged after 60 steps. Maximum force component: 1.6124214264126584e-09 eV/Angstrom Maximum stress component: 7.075296272195964e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.34360369e-01 6.34360369e-01 3.94821944e-35] [3.65639631e-01 3.65639631e-01 0.00000000e+00] [3.65639631e-01 6.34360369e-01 0.00000000e+00] [6.34360369e-01 3.65639631e-01 3.87895244e-35] [8.65639631e-01 8.65639631e-01 6.23403070e-36] [1.34360369e-01 1.34360369e-01 3.25554937e-35] [1.34360369e-01 8.65639631e-01 0.00000000e+00] [8.65639631e-01 1.34360369e-01 0.00000000e+00] [6.93448118e-01 6.93448118e-01 5.00000000e-01] [3.06551882e-01 3.06551882e-01 5.00000000e-01] [3.06551882e-01 6.93448118e-01 5.00000000e-01] [6.93448118e-01 3.06551882e-01 5.00000000e-01] [8.06551882e-01 8.06551882e-01 5.00000000e-01] [1.93448118e-01 1.93448118e-01 5.00000000e-01] [1.93448118e-01 8.06551882e-01 5.00000000e-01] [8.06551882e-01 1.93448118e-01 5.00000000e-01] [2.12225930e-01 6.93353580e-33 5.00000000e-01] [7.87774070e-01 1.30977547e-32 5.00000000e-01] [0.00000000e+00 2.12225930e-01 5.00000000e-01] [0.00000000e+00 7.87774070e-01 5.00000000e-01] [2.87774070e-01 5.00000000e-01 5.00000000e-01] [7.12225930e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.87774070e-01 5.00000000e-01] [5.00000000e-01 7.12225930e-01 5.00000000e-01] [6.56474036e-01 1.56474036e-01 8.09216503e-01] [3.43525964e-01 8.43525964e-01 8.09216503e-01] [8.43525964e-01 6.56474036e-01 8.09216503e-01] [1.56474036e-01 3.43525964e-01 8.09216503e-01] [3.43525964e-01 1.56474036e-01 1.90783497e-01] [6.56474036e-01 8.43525964e-01 1.90783497e-01] [1.56474036e-01 6.56474036e-01 1.90783497e-01] [8.43525964e-01 3.43525964e-01 1.90783497e-01] [3.98777339e-01 2.73091339e-01 2.56702233e-01] [6.01222661e-01 7.26908661e-01 2.56702233e-01] [7.26908661e-01 3.98777339e-01 2.56702233e-01] [2.73091339e-01 6.01222661e-01 2.56702233e-01] [6.01222661e-01 2.73091339e-01 7.43297767e-01] [3.98777339e-01 7.26908661e-01 7.43297767e-01] [2.73091339e-01 3.98777339e-01 7.43297767e-01] [7.26908661e-01 6.01222661e-01 7.43297767e-01] [1.01222661e-01 2.26908661e-01 7.43297767e-01] [8.98777339e-01 7.73091339e-01 7.43297767e-01] [7.73091339e-01 1.01222661e-01 7.43297767e-01] [2.26908661e-01 8.98777339e-01 7.43297767e-01] [8.98777339e-01 2.26908661e-01 2.56702233e-01] [1.01222661e-01 7.73091339e-01 2.56702233e-01] [2.26908661e-01 1.01222661e-01 2.56702233e-01] [7.73091339e-01 8.98777339e-01 2.56702233e-01]] cellpar = Cell([[12.58608451097306, 6.243055833737429e-36, 2.7893941196319287e-39], [6.597806337649828e-36, 12.586084510973059, 1.370725936293398e-20], [-5.398621595539423e-38, 4.77247127990079e-21, 4.344442806970833]]) forces = [[-1.61242143e-09 -1.61242143e-09 -8.99266481e-31] [ 1.61242143e-09 1.61242143e-09 6.85068913e-31] [ 1.61242143e-09 -1.61242143e-09 -1.75605675e-30] [-1.61242143e-09 1.61242143e-09 2.61284702e-30] [ 1.61242143e-09 1.61242143e-09 1.00636527e-30] [-1.61242143e-09 -1.61242143e-09 -1.11346405e-30] [-1.61242143e-09 1.61242143e-09 1.75605675e-30] [ 1.61242143e-09 -1.61242143e-09 -1.75605675e-30] [ 5.44646478e-10 5.44646478e-10 -1.12041668e-30] [-5.44646478e-10 -5.44646478e-10 -1.44995414e-30] [-5.44646478e-10 5.44646478e-10 5.93163865e-31] [ 5.44646478e-10 -5.44646478e-10 2.63626406e-31] [-5.44646478e-10 -5.44646478e-10 1.12041668e-30] [ 5.44646478e-10 5.44646478e-10 1.66415170e-30] [ 5.44646478e-10 -5.44646478e-10 -5.93163865e-31] [-5.44646478e-10 5.44646478e-10 -2.63626406e-31] [-1.54879391e-09 -7.68243942e-46 1.71358054e-30] [ 1.54879391e-09 7.68245825e-46 3.43251837e-49] [ 6.20541876e-31 -1.54879391e-09 -8.29970997e-31] [ 8.11900023e-46 1.54879391e-09 4.01575861e-31] [ 1.54879391e-09 7.68247237e-46 1.28518541e-30] [-1.54879391e-09 -3.10270938e-31 -6.15818008e-31] [-6.20541876e-31 1.54879391e-09 4.01575861e-31] [-8.11900023e-46 -1.54879391e-09 -4.01575861e-31] [-7.73381654e-10 -7.73381654e-10 4.11722557e-10] [ 7.73381654e-10 7.73381654e-10 4.11722557e-10] [ 7.73381654e-10 -7.73381654e-10 4.11722557e-10] [-7.73381654e-10 7.73381654e-10 4.11722557e-10] [ 7.73381654e-10 -7.73381654e-10 -4.11722557e-10] [-7.73381654e-10 7.73381654e-10 -4.11722557e-10] [-7.73381654e-10 -7.73381654e-10 -4.11722557e-10] [ 7.73381654e-10 7.73381654e-10 -4.11722557e-10] [-5.27167585e-11 -1.39024574e-09 -3.12102697e-10] [ 5.27167585e-11 1.39024574e-09 -3.12102697e-10] [ 1.39024574e-09 -5.27167585e-11 -3.12102697e-10] [-1.39024574e-09 5.27167585e-11 -3.12102697e-10] [ 5.27167585e-11 -1.39024574e-09 3.12102697e-10] [-5.27167585e-11 1.39024574e-09 3.12102697e-10] [-1.39024574e-09 -5.27167585e-11 3.12102697e-10] [ 1.39024574e-09 5.27167585e-11 3.12102697e-10] [ 5.27167585e-11 1.39024574e-09 3.12102697e-10] [-5.27167585e-11 -1.39024574e-09 3.12102697e-10] [-1.39024574e-09 5.27167585e-11 3.12102697e-10] [ 1.39024574e-09 -5.27167585e-11 3.12102697e-10] [-5.27167585e-11 1.39024574e-09 -3.12102697e-10] [ 5.27167585e-11 -1.39024574e-09 -3.12102697e-10] [ 1.39024574e-09 5.27167585e-11 -3.12102697e-10] [-1.39024574e-09 -5.27167585e-11 -3.12102697e-10]] stress = [-7.07529627e-11 -7.07529627e-11 -4.16135256e-11 4.88265802e-29 -3.60674729e-33 2.07630595e-51] energy per atom = -6.392753575678821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0