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: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 15:42:33 -135.538525 1.1062 BFGS: 1 15:42:35 -135.665800 1.1559 BFGS: 2 15:42:36 -135.827346 1.1966 BFGS: 3 15:42:38 -135.927269 1.1788 BFGS: 4 15:42:39 -136.025977 1.1364 BFGS: 5 15:42:40 -136.125608 1.0809 BFGS: 6 15:42:40 -136.225156 1.0174 BFGS: 7 15:42:41 -136.320956 0.9481 BFGS: 8 15:42:42 -136.413002 0.8751 BFGS: 9 15:42:43 -136.500769 0.7994 BFGS: 10 15:42:45 -136.584049 0.7217 BFGS: 11 15:42:45 -136.662804 0.6424 BFGS: 12 15:42:46 -136.737074 0.5770 BFGS: 13 15:42:47 -136.806927 0.5287 BFGS: 14 15:42:49 -136.871450 0.4804 BFGS: 15 15:42:50 -136.932525 0.4367 BFGS: 16 15:42:51 -136.989372 0.4100 BFGS: 17 15:42:53 -137.042118 0.3959 BFGS: 18 15:42:54 -137.090949 0.3753 BFGS: 19 15:42:55 -137.135429 0.3516 BFGS: 20 15:42:57 -137.177780 0.3165 BFGS: 21 15:42:57 -137.217914 0.3237 BFGS: 22 15:42:59 -137.256374 0.3604 BFGS: 23 15:43:00 -137.294931 0.4187 BFGS: 24 15:43:01 -137.331848 0.4813 BFGS: 25 15:43:02 -137.364341 0.5113 BFGS: 26 15:43:03 -137.393456 0.6544 BFGS: 27 15:43:04 -137.403655 0.5943 BFGS: 28 15:43:06 -137.423484 0.5571 BFGS: 29 15:43:07 -137.440480 0.3596 BFGS: 30 15:43:08 -137.468094 0.4424 BFGS: 31 15:43:08 -137.503463 0.4605 BFGS: 32 15:43:10 -137.538663 0.4506 BFGS: 33 15:43:11 -137.569294 0.4188 BFGS: 34 15:43:12 -137.560708 0.3733 BFGS: 35 15:43:14 -137.583588 0.3556 BFGS: 36 15:43:15 -137.552052 0.3988 BFGS: 37 15:43:16 -137.567365 0.4284 BFGS: 38 15:43:18 -137.577872 0.4389 BFGS: 39 15:43:19 -137.586439 0.4642 BFGS: 40 15:43:21 -137.592909 0.4660 BFGS: 41 15:43:22 -137.598087 0.4850 BFGS: 42 15:43:23 -137.602266 0.4902 BFGS: 43 15:43:25 -137.605384 0.5005 BFGS: 44 15:43:26 -137.607304 0.5070 BFGS: 45 15:43:28 -137.608113 0.5152 BFGS: 46 15:43:29 -137.608424 0.5159 BFGS: 47 15:43:30 -137.608729 0.5209 BFGS: 48 15:43:31 -137.608969 0.5203 BFGS: 49 15:43:31 -137.610122 0.5202 BFGS: 50 15:43:33 -137.612716 0.5144 BFGS: 51 15:43:34 -137.618530 0.4878 BFGS: 52 15:43:36 -137.631428 0.4339 BFGS: 53 15:43:37 -137.653959 0.3722 BFGS: 54 15:43:38 -137.699814 0.4922 BFGS: 55 15:43:39 -137.737886 0.5857 BFGS: 56 15:43:41 -137.752074 0.2371 BFGS: 57 15:43:43 -137.758900 0.0819 BFGS: 58 15:43:44 -137.759025 0.0117 BFGS: 59 15:43:45 -137.759010 0.0080 BFGS: 60 15:43:46 -137.758998 0.0014 BFGS: 61 15:43:48 -137.758996 0.0001 BFGS: 62 15:43:49 -137.758995 0.0001 BFGS: 63 15:43:50 -137.758995 0.0000 BFGS: 64 15:43:51 -137.758995 0.0000 BFGS: 65 15:43:52 -137.758995 0.0000 BFGS: 66 15:43:53 -137.758995 0.0000 BFGS: 67 15:43:54 -137.758995 0.0000 BFGS: 68 15:43:55 -137.758995 0.0000 Minimization converged after 68 steps. Maximum force component: 3.827597428441322e-09 eV/Angstrom Maximum stress component: 6.792572485331843e-10 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 0.00000000e+00] [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] [6.92607844e-01 0.00000000e+00 1.78231789e-35] [3.07392156e-01 0.00000000e+00 0.00000000e+00] [5.39361364e-33 6.92607844e-01 0.00000000e+00] [5.39119286e-33 3.07392156e-01 0.00000000e+00] [8.07392156e-01 5.00000000e-01 0.00000000e+00] [1.92607844e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.07392156e-01 0.00000000e+00] [5.00000000e-01 1.92607844e-01 9.18297512e-35] [6.48527556e-01 1.48527556e-01 7.88332524e-01] [3.51472444e-01 8.51472444e-01 7.88332524e-01] [8.51472444e-01 6.48527556e-01 7.88332524e-01] [1.48527556e-01 3.51472444e-01 7.88332524e-01] [3.51472444e-01 1.48527556e-01 2.11667476e-01] [6.48527556e-01 8.51472444e-01 2.11667476e-01] [1.48527556e-01 6.48527556e-01 2.11667476e-01] [8.51472444e-01 3.51472444e-01 2.11667476e-01]] cellpar = Cell([[8.878663485860088, -2.8389963666456755e-36, -4.605356129667928e-37], [8.686304842641837e-36, 8.878663485860075, -9.776908299408457e-18], [-2.3826662355809977e-36, -4.068990526491299e-18, 4.194566398595714]]) forces = [[ 4.30327635e-26 1.05180940e-43 -1.08427000e-25] [-1.84771436e-61 -3.15542820e-43 3.25281000e-25] [-1.43442545e-26 -2.86885090e-26 3.15908945e-44] [-1.37214440e-61 -1.43442545e-26 2.16854000e-25] [ 1.09147475e-61 -1.43442545e-26 -2.16854000e-25] [-5.73770180e-26 -2.86885090e-26 1.08427000e-25] [ 2.86885090e-26 -7.17212725e-26 1.08427000e-25] [-1.00409781e-25 -8.60655270e-26 9.47726835e-44] [ 2.35523437e-10 -2.32533813e-27 1.44765663e-30] [-2.35523437e-10 -2.24128976e-28 2.59020447e-46] [ 3.58606362e-27 2.35523437e-10 -2.61005554e-28] [-3.23586210e-27 -2.35523437e-10 2.60385130e-28] [-2.35523437e-10 1.37979401e-27 -1.65446472e-30] [ 2.35523437e-10 -5.04290197e-28 -8.27232362e-31] [-2.30420758e-46 -2.35523437e-10 2.60178322e-28] [ 1.91210033e-27 2.35523437e-10 -2.58523857e-28] [-7.25231717e-10 -7.25231717e-10 -3.82759743e-09] [ 7.25231717e-10 7.25231717e-10 -3.82759743e-09] [ 7.25231717e-10 -7.25231717e-10 -3.82759743e-09] [-7.25231717e-10 7.25231717e-10 -3.82759743e-09] [ 7.25231717e-10 -7.25231717e-10 3.82759743e-09] [-7.25231717e-10 7.25231717e-10 3.82759743e-09] [-7.25231717e-10 -7.25231717e-10 3.82759743e-09] [ 7.25231717e-10 7.25231717e-10 3.82759743e-09]] stress = [-1.01723395e-10 -1.01723395e-10 6.79257249e-10 4.33531346e-26 -1.43899682e-46 -1.25525223e-63] energy per atom = -5.6439515059564656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0