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 16:59:57 -245.584376 1.7089 BFGS: 1 16:59:58 -246.670449 1.6576 BFGS: 2 16:59:59 -248.632761 1.5454 BFGS: 3 17:00:00 -250.306895 1.4221 BFGS: 4 17:00:01 -251.715772 1.2811 BFGS: 5 17:00:01 -252.875253 1.1548 BFGS: 6 17:00:02 -253.955964 1.0471 BFGS: 7 17:00:03 -253.598503 2.0411 BFGS: 8 17:00:04 -254.027809 0.5415 BFGS: 9 17:00:05 -254.037348 0.7320 BFGS: 10 17:00:06 -254.064228 0.2761 BFGS: 11 17:00:07 -254.080921 0.3773 BFGS: 12 17:00:08 -254.096067 0.4012 BFGS: 13 17:00:09 -254.118952 0.3842 BFGS: 14 17:00:10 -254.148477 0.3503 BFGS: 15 17:00:11 -254.180460 0.3411 BFGS: 16 17:00:12 -254.214985 0.3644 BFGS: 17 17:00:13 -254.251139 0.3726 BFGS: 18 17:00:14 -254.288013 0.3704 BFGS: 19 17:00:15 -254.324789 0.3606 BFGS: 20 17:00:16 -254.360749 0.3452 BFGS: 21 17:00:17 -254.395302 0.3257 BFGS: 22 17:00:18 -254.427987 0.3035 BFGS: 23 17:00:19 -254.458467 0.2793 BFGS: 24 17:00:20 -254.486511 0.2540 BFGS: 25 17:00:22 -254.511969 0.2279 BFGS: 26 17:00:23 -254.534751 0.2014 BFGS: 27 17:00:23 -254.554816 0.1749 BFGS: 28 17:00:24 -254.572149 0.1485 BFGS: 29 17:00:25 -254.586759 0.1224 BFGS: 30 17:00:26 -254.598669 0.0968 BFGS: 31 17:00:28 -254.607912 0.0717 BFGS: 32 17:00:28 -254.614529 0.0474 BFGS: 33 17:00:29 -254.618566 0.0280 BFGS: 34 17:00:30 -254.620078 0.0161 BFGS: 35 17:00:31 -254.619918 0.0100 BFGS: 36 17:00:33 -254.619898 0.0060 BFGS: 37 17:00:34 -254.619858 0.0027 BFGS: 38 17:00:35 -254.619856 0.0020 BFGS: 39 17:00:36 -254.619850 0.0006 BFGS: 40 17:00:37 -254.619846 0.0002 BFGS: 41 17:00:37 -254.619844 0.0001 BFGS: 42 17:00:38 -254.619844 0.0000 BFGS: 43 17:00:39 -254.619844 0.0000 BFGS: 44 17:00:40 -254.619844 0.0000 BFGS: 45 17:00:41 -254.619844 0.0000 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