element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_216_abe_2e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1148', '0.35835843', '0.12738596', '0.60893245'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.35835843 0.35835843 0.35835843] [0.12738596 0.12738596 0.12738596] [0.60893245 0.60893245 0.60893245]] spacegroup = 216 cell = [[9.1148, 0, 0], [0, 9.1148, 0], [0, 0, 9.1148]] ========================================= Step Time Energy fmax BFGS: 0 16:31:47 -245.584376 1.708873 BFGS: 1 16:31:48 -246.670449 1.657556 BFGS: 2 16:31:49 -248.632761 1.545439 BFGS: 3 16:31:50 -250.306895 1.422133 BFGS: 4 16:31:50 -251.715772 1.281106 BFGS: 5 16:31:51 -252.875253 1.154846 BFGS: 6 16:31:52 -253.955964 1.047095 BFGS: 7 16:31:53 -253.598503 2.041069 BFGS: 8 16:31:53 -254.027809 0.541522 BFGS: 9 16:31:54 -254.037348 0.731965 BFGS: 10 16:31:55 -254.064228 0.276104 BFGS: 11 16:31:56 -254.080921 0.377265 BFGS: 12 16:31:57 -254.096067 0.401159 BFGS: 13 16:31:57 -254.118952 0.384196 BFGS: 14 16:31:58 -254.148477 0.350343 BFGS: 15 16:31:59 -254.180460 0.341057 BFGS: 16 16:31:59 -254.214985 0.364352 BFGS: 17 16:32:00 -254.251139 0.372643 BFGS: 18 16:32:01 -254.288013 0.370437 BFGS: 19 16:32:02 -254.324789 0.360595 BFGS: 20 16:32:02 -254.360749 0.345176 BFGS: 21 16:32:03 -254.395302 0.325746 BFGS: 22 16:32:04 -254.427987 0.303501 BFGS: 23 16:32:04 -254.458467 0.279349 BFGS: 24 16:32:05 -254.486511 0.253970 BFGS: 25 16:32:06 -254.511969 0.227867 BFGS: 26 16:32:07 -254.534751 0.201410 BFGS: 27 16:32:07 -254.554816 0.174878 BFGS: 28 16:32:08 -254.572149 0.148483 BFGS: 29 16:32:09 -254.586759 0.122392 BFGS: 30 16:32:09 -254.598669 0.096753 BFGS: 31 16:32:10 -254.607912 0.071709 BFGS: 32 16:32:11 -254.614529 0.047432 BFGS: 33 16:32:11 -254.618566 0.028023 BFGS: 34 16:32:12 -254.620078 0.016120 BFGS: 35 16:32:12 -254.619918 0.010016 BFGS: 36 16:32:13 -254.619898 0.005962 BFGS: 37 16:32:14 -254.619858 0.002712 BFGS: 38 16:32:14 -254.619856 0.001996 BFGS: 39 16:32:15 -254.619850 0.000612 BFGS: 40 16:32:16 -254.619846 0.000248 BFGS: 41 16:32:16 -254.619844 0.000077 BFGS: 42 16:32:17 -254.619844 0.000012 BFGS: 43 16:32:18 -254.619844 0.000001 BFGS: 44 16:32:18 -254.619844 0.000000 BFGS: 45 16:32:19 -254.619844 0.000000 Minimization converged after 45 steps. Maximum force component: 8.227517856767132e-10 eV/Angstrom Maximum stress component: 3.8991783685302433e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.5 0. 0. ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.35869659 0.35869659 0.35869659] [0.64130341 0.64130341 0.35869659] [0.64130341 0.35869659 0.64130341] [0.35869659 0.64130341 0.64130341] [0.35869659 0.85869659 0.85869659] [0.64130341 0.14130341 0.85869659] [0.64130341 0.85869659 0.14130341] [0.35869659 0.14130341 0.14130341] [0.85869659 0.35869659 0.85869659] [0.14130341 0.64130341 0.85869659] [0.14130341 0.35869659 0.14130341] [0.85869659 0.64130341 0.14130341] [0.85869659 0.85869659 0.35869659] [0.14130341 0.14130341 0.35869659] [0.14130341 0.85869659 0.64130341] [0.85869659 0.14130341 0.64130341] [0.14103594 0.14103594 0.14103594] [0.85896406 0.85896406 0.14103594] [0.85896406 0.14103594 0.85896406] [0.14103594 0.85896406 0.85896406] [0.14103594 0.64103594 0.64103594] [0.85896406 0.35896406 0.64103594] [0.85896406 0.64103594 0.35896406] [0.14103594 0.35896406 0.35896406] [0.64103594 0.14103594 0.64103594] [0.35896406 0.85896406 0.64103594] [0.35896406 0.14103594 0.35896406] [0.64103594 0.85896406 0.35896406] [0.64103594 0.64103594 0.14103594] [0.35896406 0.35896406 0.14103594] [0.35896406 0.64103594 0.85896406] [0.64103594 0.35896406 0.85896406] [0.59608263 0.59608263 0.59608263] [0.40391737 0.40391737 0.59608263] [0.40391737 0.59608263 0.40391737] [0.59608263 0.40391737 0.40391737] [0.59608263 0.09608263 0.09608263] [0.40391737 0.90391737 0.09608263] [0.40391737 0.09608263 0.90391737] [0.59608263 0.90391737 0.90391737] [0.09608263 0.59608263 0.09608263] [0.90391737 0.40391737 0.09608263] [0.90391737 0.59608263 0.90391737] [0.09608263 0.40391737 0.90391737] [0.09608263 0.09608263 0.59608263] [0.90391737 0.90391737 0.59608263] [0.90391737 0.09608263 0.40391737] [0.09608263 0.90391737 0.40391737]] cellpar = Cell([[9.309745713704588, -4.614796770694784e-33, 2.8012915794647743e-34], [-1.1933346834763984e-32, 9.309745713704588, -8.84250758147623e-19], [-2.7450881916818496e-34, -8.842507581476254e-19, 9.309745713704588]]) forces = [[-6.12007869e-31 -9.08449181e-31 -9.18011804e-31] [-4.59005902e-31 -3.06003935e-31 -3.06003935e-31] [-6.50258361e-31 -9.37137050e-31 -3.06003935e-31] [-7.65009837e-31 -3.06003935e-31 -9.18011804e-31] [-2.51033354e-62 1.95842518e-29 -1.86013561e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.95842518e-29 -1.86013561e-48 1.95842518e-29] [-2.61138987e-62 1.95842518e-29 3.42724407e-29] [ 3.79132388e-10 3.79132388e-10 3.79132388e-10] [-3.79132388e-10 -3.79132388e-10 3.79132388e-10] [-3.79132388e-10 3.79132388e-10 -3.79132388e-10] [ 3.79132388e-10 -3.79132388e-10 -3.79132388e-10] [ 3.79132388e-10 3.79132388e-10 3.79132388e-10] [-3.79132388e-10 -3.79132388e-10 3.79132388e-10] [-3.79132388e-10 3.79132388e-10 -3.79132388e-10] [ 3.79132388e-10 -3.79132388e-10 -3.79132388e-10] [ 3.79132388e-10 3.79132388e-10 3.79132388e-10] [-3.79132388e-10 -3.79132388e-10 3.79132388e-10] [-3.79132388e-10 3.79132388e-10 -3.79132388e-10] [ 3.79132388e-10 -3.79132388e-10 -3.79132388e-10] [ 3.79132388e-10 3.79132388e-10 3.79132388e-10] [-3.79132388e-10 -3.79132388e-10 3.79132388e-10] [-3.79132388e-10 3.79132388e-10 -3.79132388e-10] [ 3.79132388e-10 -3.79132388e-10 -3.79132388e-10] [-8.22751786e-10 -8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 -8.22751786e-10 8.22751786e-10] [-8.22751786e-10 8.22751786e-10 8.22751786e-10] [-8.22751786e-10 -8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 -8.22751786e-10 8.22751786e-10] [-8.22751786e-10 8.22751786e-10 8.22751786e-10] [-8.22751786e-10 -8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 -8.22751786e-10 8.22751786e-10] [-8.22751786e-10 8.22751786e-10 8.22751786e-10] [-8.22751786e-10 -8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 8.22751786e-10 -8.22751786e-10] [ 8.22751786e-10 -8.22751786e-10 8.22751786e-10] [-8.22751786e-10 8.22751786e-10 8.22751786e-10] [ 5.22434313e-10 5.22434313e-10 5.22434313e-10] [-5.22434313e-10 -5.22434313e-10 5.22434313e-10] [-5.22434313e-10 5.22434313e-10 -5.22434313e-10] [ 5.22434313e-10 -5.22434313e-10 -5.22434313e-10] [ 5.22434313e-10 5.22434313e-10 5.22434313e-10] [-5.22434313e-10 -5.22434313e-10 5.22434313e-10] [-5.22434313e-10 5.22434313e-10 -5.22434313e-10] [ 5.22434313e-10 -5.22434313e-10 -5.22434313e-10] [ 5.22434313e-10 5.22434313e-10 5.22434313e-10] [-5.22434313e-10 -5.22434313e-10 5.22434313e-10] [-5.22434313e-10 5.22434313e-10 -5.22434313e-10] [ 5.22434313e-10 -5.22434313e-10 -5.22434313e-10] [ 5.22434313e-10 5.22434313e-10 5.22434313e-10] [-5.22434313e-10 -5.22434313e-10 5.22434313e-10] [-5.22434313e-10 5.22434313e-10 -5.22434313e-10] [ 5.22434313e-10 -5.22434313e-10 -5.22434313e-10]] stress = [ 3.89917837e-11 3.89917837e-11 3.89917837e-11 8.06085298e-30 -1.81148222e-61 -8.97206767e-60] energy per atom = -4.484701462302657 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0