element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] 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 = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 19:19:22 -140.254162 3.1098 BFGS: 1 19:19:22 -141.078296 1.5412 BFGS: 2 19:19:22 -141.502011 1.4580 BFGS: 3 19:19:22 -141.645365 1.5162 BFGS: 4 19:19:22 -141.756115 1.5133 BFGS: 5 19:19:22 -141.852174 1.4858 BFGS: 6 19:19:22 -141.944916 1.4528 BFGS: 7 19:19:22 -142.037079 1.4194 BFGS: 8 19:19:22 -142.129390 1.3867 BFGS: 9 19:19:22 -142.221917 1.3548 BFGS: 10 19:19:22 -142.314486 1.3236 BFGS: 11 19:19:22 -142.406840 1.2931 BFGS: 12 19:19:22 -142.498711 1.2632 BFGS: 13 19:19:22 -142.589838 1.2337 BFGS: 14 19:19:22 -142.679982 1.2047 BFGS: 15 19:19:22 -142.768930 1.1760 BFGS: 16 19:19:22 -142.856492 1.1476 BFGS: 17 19:19:22 -142.942501 1.1195 BFGS: 18 19:19:22 -143.026809 1.0917 BFGS: 19 19:19:22 -143.109287 1.0640 BFGS: 20 19:19:22 -143.189817 1.0365 BFGS: 21 19:19:22 -143.268297 1.0092 BFGS: 22 19:19:22 -143.344631 0.9820 BFGS: 23 19:19:22 -143.418735 0.9550 BFGS: 24 19:19:22 -143.490531 0.9281 BFGS: 25 19:19:22 -143.559948 0.9012 BFGS: 26 19:19:22 -143.626920 0.8744 BFGS: 27 19:19:22 -143.691390 0.8478 BFGS: 28 19:19:22 -143.753303 0.8212 BFGS: 29 19:19:22 -143.812613 0.7946 BFGS: 30 19:19:22 -143.869277 0.7682 BFGS: 31 19:19:22 -143.923262 0.7418 BFGS: 32 19:19:22 -143.953437 0.7743 BFGS: 33 19:19:22 -143.982927 0.4069 BFGS: 34 19:19:22 -144.004754 0.1978 BFGS: 35 19:19:22 -144.014027 0.1380 BFGS: 36 19:19:22 -144.020804 0.1330 BFGS: 37 19:19:22 -144.023106 0.1452 BFGS: 38 19:19:22 -144.026530 0.1508 BFGS: 39 19:19:22 -144.028813 0.1408 BFGS: 40 19:19:22 -144.031772 0.1182 BFGS: 41 19:19:22 -144.036341 0.1640 BFGS: 42 19:19:22 -144.043007 0.2066 BFGS: 43 19:19:22 -144.049282 0.1820 BFGS: 44 19:19:22 -144.053880 0.0785 BFGS: 45 19:19:22 -144.054480 0.0207 BFGS: 46 19:19:22 -144.054548 0.0010 BFGS: 47 19:19:22 -144.054549 0.0002 BFGS: 48 19:19:22 -144.054549 0.0000 BFGS: 49 19:19:22 -144.054549 0.0000 BFGS: 50 19:19:22 -144.054549 0.0000 BFGS: 51 19:19:22 -144.054549 0.0000 BFGS: 52 19:19:22 -144.054549 0.0000 Minimization converged after 52 steps. Maximum force component: 1.7136111005655266e-09 eV/Angstrom Maximum stress component: 4.488518650071537e-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 = [[2.50000000e-01 2.50000000e-01 2.40869287e-35] [7.50000000e-01 7.50000000e-01 1.44521572e-34] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 4.81738575e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.94061151e-01 7.70354351e-33 0.00000000e+00] [3.05938849e-01 4.61898744e-33 1.52643624e-35] [0.00000000e+00 6.94061151e-01 3.37217002e-34] [7.07739215e-38 3.05938849e-01 1.44521572e-34] [8.05938849e-01 5.00000000e-01 0.00000000e+00] [1.94061151e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.05938849e-01 2.89043145e-34] [5.00000000e-01 1.94061151e-01 4.81738575e-35] [6.46509981e-01 1.46509981e-01 7.85973143e-01] [3.53490019e-01 8.53490019e-01 7.85973143e-01] [8.53490019e-01 6.46509981e-01 7.85973143e-01] [1.46509981e-01 3.53490019e-01 7.85973143e-01] [3.53490019e-01 1.46509981e-01 2.14026857e-01] [6.46509981e-01 8.53490019e-01 2.14026857e-01] [1.46509981e-01 6.46509981e-01 2.14026857e-01] [8.53490019e-01 3.53490019e-01 2.14026857e-01]] cellpar = Cell([[9.316904450860575, 9.002918002242483e-36, 1.722409100666425e-38], [-9.261108087762687e-36, 9.31690445086059, -1.8249626532182543e-18], [2.7276590768865205e-37, -7.87276344528474e-19, 3.997873628971491]]) forces = [[-4.30648927e-31 -4.59358855e-31 -5.04602594e-29] [-5.39962310e-66 2.36856910e-31 -7.56903890e-29] [-2.28303941e-67 2.29679427e-31 -4.49888028e-50] [ 9.18717710e-31 -9.18717710e-31 1.79955211e-49] [ 5.70759852e-68 -5.74198569e-32 1.12472007e-50] [ 2.85379926e-68 -2.87099284e-32 5.62360035e-51] [-9.74849414e-67 1.14839714e-31 -1.26150648e-29] [ 8.60697443e-67 -2.48420612e-48 1.26150648e-29] [ 2.54162115e-10 4.13422969e-30 -3.94220776e-31] [-2.54162115e-10 -2.29679427e-31 -3.44943179e-31] [-9.18717710e-31 2.54162115e-10 -4.97843860e-29] [-9.18717710e-31 -2.54162115e-10 4.97843860e-29] [-2.54162115e-10 -2.75615313e-30 7.88441552e-31] [ 2.54162115e-10 2.45441404e-46 7.88441552e-31] [-1.83743542e-30 -2.54162115e-10 4.97843860e-29] [-2.52640008e-46 2.54162115e-10 -4.97843860e-29] [-1.71361110e-09 -1.71361110e-09 -2.78921905e-10] [ 1.71361110e-09 1.71361110e-09 -2.78921905e-10] [ 1.71361110e-09 -1.71361110e-09 -2.78921905e-10] [-1.71361110e-09 1.71361110e-09 -2.78921905e-10] [ 1.71361110e-09 -1.71361110e-09 2.78921905e-10] [-1.71361110e-09 1.71361110e-09 2.78921905e-10] [-1.71361110e-09 -1.71361110e-09 2.78921905e-10] [ 1.71361110e-09 1.71361110e-09 2.78921905e-10]] stress = [-1.48375702e-11 -1.48375702e-11 -4.48851865e-11 8.61808320e-27 4.48464087e-49 7.12667372e-64] energy per atom = -6.002272866903643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0