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 14:29:19      -15.981749        2.4978
BFGS:    1 14:29:19      -16.248936        2.5126
BFGS:    2 14:29:19      -16.623396        2.4810
BFGS:    3 14:29:19      -16.993243        2.4509
BFGS:    4 14:29:19      -17.352490        2.4204
BFGS:    5 14:29:19      -17.713267        2.3901
BFGS:    6 14:29:19      -18.069366        2.3579
BFGS:    7 14:29:19      -18.420421        2.3226
BFGS:    8 14:29:19      -18.765894        2.2832
BFGS:    9 14:29:19      -19.105079        2.2386
BFGS:   10 14:29:19      -19.437112        2.1877
BFGS:   11 14:29:19      -19.760979        2.1296
BFGS:   12 14:29:19      -20.075526        2.0633
BFGS:   13 14:29:19      -20.379473        1.9881
BFGS:   14 14:29:19      -20.671427        1.9033
BFGS:   15 14:29:19      -20.949900        1.8082
BFGS:   16 14:29:19      -21.213325        1.7026
BFGS:   17 14:29:19      -21.460083        1.5860
BFGS:   18 14:29:19      -21.688525        1.4584
BFGS:   19 14:29:19      -21.896996        1.3197
BFGS:   20 14:29:19      -22.083861        1.1703
BFGS:   21 14:29:19      -22.247529        1.0105
BFGS:   22 14:29:19      -22.386473        0.8408
BFGS:   23 14:29:20      -22.499258        0.6619
BFGS:   24 14:29:20      -22.584568        0.4746
BFGS:   25 14:29:20      -22.641236        0.2802
BFGS:   26 14:29:20      -22.668373        0.0818
BFGS:   27 14:29:20      -22.670929        0.0016
BFGS:   28 14:29:20      -22.670930        0.0000
BFGS:   29 14:29:20      -22.670930        0.0000
BFGS:   30 14:29:20      -22.670930        0.0000
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