element(s):
['Fe', 'O']
AFLOW prototype label:
AB_hR2_166_a_b
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0610472', '2.4380211']
model name:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.  0.5]]
spacegroup =  166
cell =  [[3.061, 0, 0], [-1.5305, 2.6509037609842, 0], [0, 0, 7.4629]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:06:45      -28.264663        1.9785
BFGS:    1 16:06:45      -28.425252        1.8700
BFGS:    2 16:06:46      -28.685927        1.6633
BFGS:    3 16:06:46      -28.914668        1.4408
BFGS:    4 16:06:46      -29.109473        1.2055
BFGS:    5 16:06:46      -29.268763        0.9604
BFGS:    6 16:06:46      -29.391418        0.7088
BFGS:    7 16:06:46      -29.476834        0.4544
BFGS:    8 16:06:46      -29.524956        0.2006
BFGS:    9 16:06:46      -29.536844        0.0133
BFGS:   10 16:06:46      -29.536860        0.0146
BFGS:   11 16:06:46      -29.536898        0.0157
BFGS:   12 16:06:46      -29.536934        0.0136
BFGS:   13 16:06:46      -29.536950        0.0070
BFGS:   14 16:06:46      -29.536940        0.0020
BFGS:   15 16:06:46      -29.536932        0.0003
BFGS:   16 16:06:46      -29.536931        0.0000
BFGS:   17 16:06:46      -29.536931        0.0000
BFGS:   18 16:06:46      -29.536931        0.0000
BFGS:   19 16:06:46      -29.536931        0.0000
Minimization converged after 19 steps.
Maximum force component: 7.080526598667005e-27 eV/Angstrom
Maximum stress component: 3.658956757362753e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'O', 'O', 'O']
basis =  [[2.73910037e-33 2.56790659e-33 2.05432527e-33]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]
 [1.00000000e+00 1.00000000e+00 5.00000000e-01]
 [6.66666667e-01 3.33333333e-01 8.33333333e-01]
 [3.33333333e-01 6.66666667e-01 1.66666667e-01]]
cellpar =  Cell([[2.8466040818745584, 3.4973514681972495e-17, -4.42065309334657e-31], [-1.4233020409372792, 2.4652314494198473, -8.40505514094377e-31], [-1.076150259966084e-30, -1.4039298858900636e-30, 6.97272750003557]])
forces =  [[-4.08794394e-27 -5.31039495e-27  2.92151657e-57]
 [-5.10992992e-27 -5.31039495e-27 -2.19042616e-27]
 [-4.08794394e-27 -7.08052660e-27  3.68374208e-57]
 [-1.19763983e-29 -1.47142605e-46 -1.01698358e-27]
 [ 1.59685310e-29 -2.76583070e-29 -5.47606541e-28]
 [ 1.56958255e-58  2.04765443e-58 -1.01698358e-27]]
stress =  [ 3.65895676e-11  3.65895676e-11 -1.79274971e-11 -2.94857827e-40
 -9.91565775e-41 -4.20342918e-27]
energy per atom =  -4.868500576398952
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hR2_166_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.