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 17:17:40 -140.254162 3.109798 BFGS: 1 17:17:40 -141.078296 1.541216 BFGS: 2 17:17:40 -141.502011 1.458032 BFGS: 3 17:17:41 -141.645365 1.516193 BFGS: 4 17:17:42 -141.756115 1.513278 BFGS: 5 17:17:42 -141.852174 1.485823 BFGS: 6 17:17:43 -141.944916 1.452820 BFGS: 7 17:17:43 -142.037079 1.419415 BFGS: 8 17:17:43 -142.129390 1.386702 BFGS: 9 17:17:44 -142.221917 1.354804 BFGS: 10 17:17:44 -142.314486 1.323649 BFGS: 11 17:17:44 -142.406840 1.293141 BFGS: 12 17:17:44 -142.498711 1.263190 BFGS: 13 17:17:44 -142.589838 1.233723 BFGS: 14 17:17:44 -142.679982 1.204674 BFGS: 15 17:17:44 -142.768930 1.175989 BFGS: 16 17:17:44 -142.856492 1.147619 BFGS: 17 17:17:44 -142.942501 1.119523 BFGS: 18 17:17:44 -143.026809 1.091664 BFGS: 19 17:17:44 -143.109287 1.064012 BFGS: 20 17:17:44 -143.189817 1.036540 BFGS: 21 17:17:44 -143.268297 1.009226 BFGS: 22 17:17:45 -143.344631 0.982050 BFGS: 23 17:17:45 -143.418735 0.954997 BFGS: 24 17:17:45 -143.490531 0.928052 BFGS: 25 17:17:45 -143.559948 0.901204 BFGS: 26 17:17:45 -143.626920 0.874445 BFGS: 27 17:17:45 -143.691390 0.847767 BFGS: 28 17:17:45 -143.753303 0.821163 BFGS: 29 17:17:45 -143.812613 0.794631 BFGS: 30 17:17:45 -143.869277 0.768167 BFGS: 31 17:17:45 -143.923262 0.741771 BFGS: 32 17:17:45 -143.953437 0.774285 BFGS: 33 17:17:45 -143.982927 0.406897 BFGS: 34 17:17:45 -144.004754 0.197832 BFGS: 35 17:17:46 -144.014027 0.137994 BFGS: 36 17:17:46 -144.020804 0.133007 BFGS: 37 17:17:46 -144.023106 0.145239 BFGS: 38 17:17:46 -144.026530 0.150822 BFGS: 39 17:17:47 -144.028813 0.140789 BFGS: 40 17:17:47 -144.031772 0.118199 BFGS: 41 17:17:48 -144.036341 0.163979 BFGS: 42 17:17:49 -144.043007 0.206568 BFGS: 43 17:17:49 -144.049282 0.182017 BFGS: 44 17:17:50 -144.053880 0.078472 BFGS: 45 17:17:50 -144.054480 0.020722 BFGS: 46 17:17:51 -144.054548 0.001048 BFGS: 47 17:17:51 -144.054549 0.000181 BFGS: 48 17:17:52 -144.054549 0.000014 BFGS: 49 17:17:52 -144.054549 0.000002 BFGS: 50 17:17:52 -144.054549 0.000000 BFGS: 51 17:17:52 -144.054549 0.000000 BFGS: 52 17:17:53 -144.054549 0.000000 Minimization converged after 52 steps. Maximum force component: 1.7135879436876347e-09 eV/Angstrom Maximum stress component: 4.4870969370711835e-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 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.40869287e-35] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [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 0.00000000e+00 0.00000000e+00] [3.05938849e-01 0.00000000e+00 6.74663355e-36] [0.00000000e+00 6.94061151e-01 0.00000000e+00] [0.00000000e+00 3.05938849e-01 0.00000000e+00] [8.05938849e-01 5.00000000e-01 4.81738575e-35] [1.94061151e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.05938849e-01 0.00000000e+00] [5.00000000e-01 1.94061151e-01 0.00000000e+00] [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([[9.316904450860582, -1.0856098698539327e-35, 1.7983387834445814e-38], [3.375136524752811e-36, 9.316904450860577, 2.4166897589082657e-18], [6.385045819278461e-37, 1.018266127801678e-18, 3.997873628971492]]) forces = [[ 1.60775599e-30 2.87099284e-31 7.39163955e-31] [-6.22909027e-67 -2.06711485e-30 7.88441552e-31] [-1.45702887e-30 -1.14839714e-30 -7.88441552e-31] [-6.65628314e-67 -1.83743542e-30 -4.76608018e-49] [ 1.14839714e-31 3.51430773e-49 1.37977272e-30] [ 1.26323685e-30 3.01226377e-49 1.18266233e-30] [ 4.59358855e-31 -6.89038282e-31 -3.94220776e-31] [-1.14839714e-30 -4.59358855e-31 -1.19152004e-49] [ 2.54160318e-10 -4.59358855e-31 9.85551941e-31] [-2.54160318e-10 2.52647370e-30 -1.97110388e-31] [ 4.59358855e-31 2.54160318e-10 6.59260423e-29] [ 9.18717710e-31 -2.54160318e-10 -6.51376008e-29] [-2.54160318e-10 2.95947920e-46 -7.88441552e-31] [ 2.54160318e-10 -1.83743542e-30 1.39694687e-50] [-6.89038282e-31 -2.54160318e-10 -6.55318215e-29] [ 1.37807656e-30 2.54160318e-10 6.51376008e-29] [-1.71358794e-09 -1.71358794e-09 -2.78924551e-10] [ 1.71358794e-09 1.71358794e-09 -2.78924551e-10] [ 1.71358794e-09 -1.71358794e-09 -2.78924551e-10] [-1.71358794e-09 1.71358794e-09 -2.78924551e-10] [ 1.71358794e-09 -1.71358794e-09 2.78924551e-10] [-1.71358794e-09 1.71358794e-09 2.78924551e-10] [-1.71358794e-09 -1.71358794e-09 2.78924551e-10] [ 1.71358794e-09 1.71358794e-09 2.78924551e-10]] stress = [-1.48376457e-11 -1.48376457e-11 -4.48709694e-11 7.59687295e-28 1.02634165e-48 8.26114394e-64] energy per atom = -6.002272866903645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0