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 16:38:47      -15.981749         2.497757
BFGS:    1 16:38:47      -16.248936         2.512599
BFGS:    2 16:38:48      -16.623396         2.480974
BFGS:    3 16:38:48      -16.993243         2.450895
BFGS:    4 16:38:48      -17.352490         2.420447
BFGS:    5 16:38:49      -17.713267         2.390075
BFGS:    6 16:38:49      -18.069366         2.357853
BFGS:    7 16:38:50      -18.420421         2.322618
BFGS:    8 16:38:50      -18.765894         2.283231
BFGS:    9 16:38:50      -19.105079         2.238598
BFGS:   10 16:38:51      -19.437112         2.187693
BFGS:   11 16:38:51      -19.760979         2.129552
BFGS:   12 16:38:52      -20.075526         2.063285
BFGS:   13 16:38:52      -20.379473         1.988090
BFGS:   14 16:38:52      -20.671427         1.903271
BFGS:   15 16:38:53      -20.949900         1.808250
BFGS:   16 16:38:53      -21.213325         1.702583
BFGS:   17 16:38:53      -21.460083         1.585992
BFGS:   18 16:38:54      -21.688525         1.458361
BFGS:   19 16:38:54      -21.896996         1.319737
BFGS:   20 16:38:55      -22.083861         1.170334
BFGS:   21 16:38:55      -22.247529         1.010511
BFGS:   22 16:38:55      -22.386473         0.840788
BFGS:   23 16:38:56      -22.499258         0.661861
BFGS:   24 16:38:56      -22.584568         0.474608
BFGS:   25 16:38:56      -22.641236         0.280230
BFGS:   26 16:38:57      -22.668373         0.081815
BFGS:   27 16:38:57      -22.670929         0.001640
BFGS:   28 16:38:57      -22.670930         0.000038
BFGS:   29 16:38:58      -22.670930         0.000000
BFGS:   30 16:38:58      -22.670930         0.000000
Minimization converged after 30 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.2070366354127304e-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]
 [1.50670490e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.96869809e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.66509701e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.80804589e-48 0.00000000e+00]
 [4.52011471e-49 5.00000000e-01 2.54459837e-34]
 [0.00000000e+00 2.96869809e-34 5.00000000e-01]]
cellpar =  Cell([[4.541219477182894, -1.844541719843432e-32, -2.045875696444838e-34], [-4.6692700610621334e-33, 4.541219477182894, -3.390645946178523e-18], [2.187355260787499e-34, -3.390645946178524e-18, 4.541219477182894]])
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 =  [-2.20703664e-14 -2.20703664e-14 -2.20703664e-14  5.03165840e-33
  6.91078245e-34 -5.83238248e-52]
energy per atom =  -2.8338662200840155
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0