element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 15:10:31 -235.175946 0.704045 BFGS: 1 15:10:31 -235.246994 0.441622 BFGS: 2 15:10:31 -235.300834 0.297038 BFGS: 3 15:10:31 -235.349419 0.111055 BFGS: 4 15:10:32 -235.351709 0.080594 BFGS: 5 15:10:32 -235.356646 0.131346 BFGS: 6 15:10:32 -235.362340 0.141998 BFGS: 7 15:10:32 -235.365843 0.081243 BFGS: 8 15:10:32 -235.367048 0.039917 BFGS: 9 15:10:32 -235.367793 0.035024 BFGS: 10 15:10:32 -235.368908 0.075625 BFGS: 11 15:10:32 -235.370479 0.102873 BFGS: 12 15:10:32 -235.371896 0.078743 BFGS: 13 15:10:32 -235.372545 0.031032 BFGS: 14 15:10:32 -235.372719 0.023649 BFGS: 15 15:10:32 -235.372911 0.035265 BFGS: 16 15:10:32 -235.373264 0.037341 BFGS: 17 15:10:32 -235.373647 0.022913 BFGS: 18 15:10:32 -235.374014 0.025259 BFGS: 19 15:10:32 -235.374305 0.032067 BFGS: 20 15:10:33 -235.374714 0.038317 BFGS: 21 15:10:33 -235.375115 0.040802 BFGS: 22 15:10:33 -235.375317 0.037285 BFGS: 23 15:10:33 -235.375322 0.031813 BFGS: 24 15:10:33 -235.375302 0.027727 BFGS: 25 15:10:33 -235.375305 0.025212 BFGS: 26 15:10:33 -235.375379 0.040990 BFGS: 27 15:10:33 -235.375600 0.053526 BFGS: 28 15:10:33 -235.375974 0.049673 BFGS: 29 15:10:33 -235.376364 0.030100 BFGS: 30 15:10:33 -235.376699 0.031411 BFGS: 31 15:10:33 -235.377048 0.038862 BFGS: 32 15:10:33 -235.377425 0.051274 BFGS: 33 15:10:33 -235.377657 0.050640 BFGS: 34 15:10:33 -235.377725 0.032687 BFGS: 35 15:10:33 -235.377796 0.027453 BFGS: 36 15:10:33 -235.377886 0.030572 BFGS: 37 15:10:33 -235.378039 0.043324 BFGS: 38 15:10:33 -235.378253 0.045763 BFGS: 39 15:10:33 -235.378452 0.033081 BFGS: 40 15:10:33 -235.378684 0.031587 BFGS: 41 15:10:33 -235.378960 0.029699 BFGS: 42 15:10:33 -235.379253 0.032380 BFGS: 43 15:10:34 -235.379789 0.045064 BFGS: 44 15:10:34 -235.380681 0.055341 BFGS: 45 15:10:34 -235.381544 0.054938 BFGS: 46 15:10:34 -235.382431 0.046523 BFGS: 47 15:10:34 -235.383285 0.037834 BFGS: 48 15:10:34 -235.383988 0.037921 BFGS: 49 15:10:34 -235.384358 0.034618 BFGS: 50 15:10:34 -235.384888 0.048450 BFGS: 51 15:10:34 -235.385923 0.059042 BFGS: 52 15:10:34 -235.387070 0.058726 BFGS: 53 15:10:34 -235.388316 0.053878 BFGS: 54 15:10:34 -235.389530 0.047395 BFGS: 55 15:10:34 -235.390664 0.040559 BFGS: 56 15:10:34 -235.391673 0.034279 BFGS: 57 15:10:34 -235.392581 0.028905 BFGS: 58 15:10:35 -235.393384 0.025004 BFGS: 59 15:10:35 -235.394156 0.023450 BFGS: 60 15:10:35 -235.394882 0.024269 BFGS: 61 15:10:35 -235.395725 0.027826 BFGS: 62 15:10:35 -235.397029 0.034883 BFGS: 63 15:10:35 -235.399792 0.048722 BFGS: 64 15:10:35 -235.405680 0.053434 BFGS: 65 15:10:35 -235.412608 0.029423 BFGS: 66 15:10:35 -235.422958 0.049713 BFGS: 67 15:10:35 -235.435420 0.039577 BFGS: 68 15:10:35 -235.446875 0.047503 BFGS: 69 15:10:35 -235.455116 0.109765 BFGS: 70 15:10:35 -235.463478 0.129036 BFGS: 71 15:10:35 -235.468760 0.190714 BFGS: 72 15:10:35 -235.473642 0.090603 BFGS: 73 15:10:35 -235.479058 0.068436 BFGS: 74 15:10:35 -235.482507 0.055761 BFGS: 75 15:10:35 -235.484770 0.050202 BFGS: 76 15:10:35 -235.486176 0.038737 BFGS: 77 15:10:35 -235.486957 0.023913 BFGS: 78 15:10:35 -235.487312 0.017056 BFGS: 79 15:10:35 -235.487498 0.011235 BFGS: 80 15:10:35 -235.487679 0.009275 BFGS: 81 15:10:36 -235.487871 0.010257 BFGS: 82 15:10:36 -235.487919 0.005507 BFGS: 83 15:10:36 -235.487913 0.002572 BFGS: 84 15:10:36 -235.487874 0.002382 BFGS: 85 15:10:36 -235.487862 0.001583 BFGS: 86 15:10:36 -235.487866 0.000560 BFGS: 87 15:10:36 -235.487876 0.000550 BFGS: 88 15:10:36 -235.487882 0.000217 BFGS: 89 15:10:36 -235.487884 0.000105 BFGS: 90 15:10:36 -235.487883 0.000012 BFGS: 91 15:10:36 -235.487883 0.000002 BFGS: 92 15:10:36 -235.487883 0.000001 BFGS: 93 15:10:36 -235.487883 0.000000 BFGS: 94 15:10:36 -235.487883 0.000000 BFGS: 95 15:10:36 -235.487883 0.000000 Minimization converged after 95 steps. Maximum force component: 2.3756944358848133e-09 eV/Angstrom Maximum stress component: 5.4331366082248056e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.4853564 0.10860333 0.33752674] [0.5146436 0.89139667 0.83752674] [0.39139667 0.9853564 0.08752674] [0.60860333 0.0146436 0.58752674] [0.0146436 0.60860333 0.41247326] [0.9853564 0.39139667 0.91247326] [0.10860333 0.4853564 0.66247326] [0.89139667 0.5146436 0.16247326] [0.14500743 0.10062024 0.27149075] [0.85499257 0.89937976 0.77149075] [0.39937976 0.64500743 0.02149075] [0.60062024 0.35499257 0.52149075] [0.35499257 0.60062024 0.47850925] [0.64500743 0.39937976 0.97850925] [0.10062024 0.14500743 0.72850925] [0.89937976 0.85499257 0.22850925] [0.36132711 0.33027932 0.1413495 ] [0.63867289 0.66972068 0.6413495 ] [0.16972068 0.86132711 0.8913495 ] [0.83027932 0.13867289 0.3913495 ] [0.13867289 0.83027932 0.6086505 ] [0.86132711 0.16972068 0.1086505 ] [0.33027932 0.36132711 0.8586505 ] [0.66972068 0.63867289 0.3586505 ] [0.43416048 0.43416048 0. ] [0.56583952 0.56583952 0.5 ] [0.06583952 0.93416048 0.75 ] [0.93416048 0.06583952 0.25 ] [0.34324692 0.13177863 0.2084253 ] [0.65675308 0.86822137 0.7084253 ] [0.36822137 0.84324692 0.9584253 ] [0.63177863 0.15675308 0.4584253 ] [0.15675308 0.63177863 0.5415747 ] [0.84324692 0.36822137 0.0415747 ] [0.13177863 0.34324692 0.7915747 ] [0.86822137 0.65675308 0.2915747 ]] cellpar = Cell([[7.449522752873681, -4.135867161164199e-36, 2.5795700202605906e-38], [1.798946270529609e-36, 7.449522752873701, -2.1793594329712826e-18], [3.4549769123972905e-37, -2.1134187586264474e-18, 9.222712306429408]]) forces = [[-1.61046858e-09 1.09350849e-10 5.01314263e-11] [ 1.61046858e-09 -1.09350849e-10 5.01314263e-11] [-1.09350849e-10 -1.61046858e-09 5.01314263e-11] [ 1.09350849e-10 1.61046858e-09 5.01314263e-11] [ 1.61046858e-09 1.09350849e-10 -5.01314263e-11] [-1.61046858e-09 -1.09350849e-10 -5.01314263e-11] [ 1.09350849e-10 -1.61046858e-09 -5.01314263e-11] [-1.09350849e-10 1.61046858e-09 -5.01314263e-11] [ 1.55267570e-09 -2.37569444e-09 -3.55684340e-10] [-1.55267570e-09 2.37569444e-09 -3.55684340e-10] [ 2.37569444e-09 1.55267570e-09 -3.55684340e-10] [-2.37569444e-09 -1.55267570e-09 -3.55684340e-10] [-1.55267570e-09 -2.37569444e-09 3.55684340e-10] [ 1.55267570e-09 2.37569444e-09 3.55684340e-10] [-2.37569444e-09 1.55267570e-09 3.55684340e-10] [ 2.37569444e-09 -1.55267570e-09 3.55684340e-10] [-1.81847498e-10 8.42691481e-10 -1.16143159e-09] [ 1.81847498e-10 -8.42691481e-10 -1.16143159e-09] [-8.42691481e-10 -1.81847498e-10 -1.16143159e-09] [ 8.42691481e-10 1.81847498e-10 -1.16143159e-09] [ 1.81847498e-10 8.42691481e-10 1.16143159e-09] [-1.81847498e-10 -8.42691481e-10 1.16143159e-09] [ 8.42691481e-10 -1.81847498e-10 1.16143159e-09] [-8.42691481e-10 1.81847498e-10 1.16143159e-09] [-4.50036610e-10 -4.50036610e-10 7.34548066e-29] [ 4.50036610e-10 4.50036610e-10 -2.04412676e-28] [ 4.50036610e-10 -4.50036610e-10 1.31658304e-28] [-4.50036610e-10 4.50036610e-10 -1.31658304e-28] [-1.14035771e-09 1.36778021e-09 1.16687491e-09] [ 1.14035771e-09 -1.36778021e-09 1.16687491e-09] [-1.36778021e-09 -1.14035771e-09 1.16687491e-09] [ 1.36778021e-09 1.14035771e-09 1.16687491e-09] [ 1.14035771e-09 1.36778021e-09 -1.16687491e-09] [-1.14035771e-09 -1.36778021e-09 -1.16687491e-09] [ 1.36778021e-09 -1.14035771e-09 -1.16687491e-09] [-1.36778021e-09 1.14035771e-09 -1.16687491e-09]] stress = [ 5.43313661e-11 5.43313661e-11 4.49976703e-11 -4.74134769e-27 5.48328699e-49 -2.29653297e-64] energy per atom = -6.445323466510646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0