element(s):
['Fe', 'H']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9036']
model name:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'H']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[3.9036, 0, 0], [0, 3.9036, 0], [0, 0, 3.9036]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:24:57      -15.981749         2.497757
BFGS:    1 19:24:57      -16.248936         2.512599
BFGS:    2 19:24:57      -16.623396         2.480974
BFGS:    3 19:24:57      -16.993243         2.450895
BFGS:    4 19:24:57      -17.352490         2.420447
BFGS:    5 19:24:57      -17.713267         2.390075
BFGS:    6 19:24:57      -18.069366         2.357853
BFGS:    7 19:24:57      -18.420421         2.322618
BFGS:    8 19:24:57      -18.765894         2.283231
BFGS:    9 19:24:57      -19.105079         2.238598
BFGS:   10 19:24:57      -19.437112         2.187693
BFGS:   11 19:24:57      -19.760979         2.129552
BFGS:   12 19:24:57      -20.075526         2.063285
BFGS:   13 19:24:57      -20.379473         1.988090
BFGS:   14 19:24:57      -20.671427         1.903271
BFGS:   15 19:24:57      -20.949900         1.808250
BFGS:   16 19:24:57      -21.213325         1.702583
BFGS:   17 19:24:57      -21.460083         1.585992
BFGS:   18 19:24:57      -21.688525         1.458361
BFGS:   19 19:24:57      -21.896996         1.319737
BFGS:   20 19:24:57      -22.083861         1.170334
BFGS:   21 19:24:57      -22.247529         1.010511
BFGS:   22 19:24:57      -22.386473         0.840788
BFGS:   23 19:24:58      -22.499258         0.661861
BFGS:   24 19:24:58      -22.584568         0.474608
BFGS:   25 19:24:58      -22.641236         0.280230
BFGS:   26 19:24:58      -22.668373         0.081815
BFGS:   27 19:24:58      -22.670929         0.001640
BFGS:   28 19:24:58      -22.670930         0.000038
BFGS:   29 19:24:58      -22.670930         0.000000
BFGS:   30 19:24:58      -22.670930         0.000000
Minimization converged after 30 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.9027622593444876e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.54075653e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.01783935e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.39279782e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 3.39279782e-34]
 [6.02681962e-48 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[4.541219477182983, 3.3845688790974985e-32, 3.635557946977644e-32], [4.474456129005905e-33, 4.541219477182983, -1.662273151455528e-17], [-3.6122075373056686e-32, -1.662273151455523e-17, 4.541219477182983]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.90276226e-14 -1.90276226e-14 -1.90276226e-14  2.77716622e-32
  6.47496734e-34 -3.12183130e-51]
energy per atom =  -2.833866220083991
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0