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