element(s):
['Fe', 'H']
AFLOW prototype label:
AB3_cP8_223_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2444']
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.  ]
 [0.25 0.   0.5 ]]
spacegroup =  223
cell =  [[3.2444, 0, 0], [0, 3.2444, 0], [0, 0, 3.2444]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:03:18       -2.916858        7.2710
BFGS:    1 09:03:18       -3.989478        7.0331
BFGS:    2 09:03:18       -5.027276        6.8065
BFGS:    3 09:03:18       -6.031851        6.5899
BFGS:    4 09:03:18       -7.004609        6.3820
BFGS:    5 09:03:18       -7.946770        6.1817
BFGS:    6 09:03:18       -8.859387        5.9879
BFGS:    7 09:03:18       -9.743354        5.7995
BFGS:    8 09:03:18      -10.599424        5.6158
BFGS:    9 09:03:19      -11.428214        5.4357
BFGS:   10 09:03:19      -12.230217        5.2585
BFGS:   11 09:03:19      -13.005803        5.0833
BFGS:   12 09:03:19      -13.755229        4.9095
BFGS:   13 09:03:19      -14.478636        4.7363
BFGS:   14 09:03:19      -15.176052        4.5629
BFGS:   15 09:03:19      -15.847397        4.3885
BFGS:   16 09:03:19      -16.492471        4.2124
BFGS:   17 09:03:19      -17.110914        4.0328
BFGS:   18 09:03:19      -17.689838        3.7757
BFGS:   19 09:03:19      -18.244043        3.6128
BFGS:   20 09:03:19      -18.773259        3.4426
BFGS:   21 09:03:19      -19.276407        3.2654
BFGS:   22 09:03:19      -19.763611        3.1754
BFGS:   23 09:03:19      -20.224519        2.9696
BFGS:   24 09:03:19      -20.654170        2.7587
BFGS:   25 09:03:20      -21.051826        2.5430
BFGS:   26 09:03:20      -21.416780        2.3227
BFGS:   27 09:03:20      -21.748364        2.0981
BFGS:   28 09:03:20      -22.045972        1.8698
BFGS:   29 09:03:20      -22.309075        1.6382
BFGS:   30 09:03:20      -22.537243        1.4041
BFGS:   31 09:03:20      -22.712472        1.0586
BFGS:   32 09:03:20      -22.855210        0.8443
BFGS:   33 09:03:20      -22.965545        0.6268
BFGS:   34 09:03:20      -23.044981        0.4217
BFGS:   35 09:03:20      -23.091611        0.2007
BFGS:   36 09:03:20      -23.105386        0.0024
BFGS:   37 09:03:20      -23.105387        0.0000
BFGS:   38 09:03:20      -23.105387        0.0000
Minimization converged after 38 steps.
Maximum force component: 8.557770233518948e-27 eV/Angstrom
Maximum stress component: 5.071989396970448e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H']
basis =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.25 0.   0.5 ]
 [0.75 0.   0.5 ]
 [0.5  0.25 0.  ]
 [0.5  0.75 0.  ]
 [0.   0.5  0.25]
 [0.   0.5  0.75]]
cellpar =  Cell([[3.9727524071541396, 4.720705746324961e-32, -2.2908539372792687e-32], [6.938637362776071e-32, 3.9727524071541396, -6.258594080193862e-18], [-2.1896407309492755e-32, -6.258594080193838e-18, 3.9727524071541396]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 8.55777023e-27  1.56697453e-30 -5.22324843e-31]
 [-8.55777023e-27  5.22324843e-31 -4.70092359e-30]
 [-1.04464969e-30  4.27888512e-27  1.04464969e-30]
 [-1.04464969e-30 -4.27888512e-27  1.04464969e-30]
 [ 5.22324843e-31 -1.04464969e-30  8.55777023e-27]
 [ 5.22324843e-31 -5.22324843e-30 -8.55777023e-27]]
stress =  [-5.07198940e-10 -5.07198940e-10 -5.07198940e-10 -3.45917224e-27
  3.99859503e-31  3.09007798e-47]
energy per atom =  -2.8881734161997015
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0