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 11:29:35      -28.264663         1.978511
BFGS:    1 11:29:35      -28.425252         1.870048
BFGS:    2 11:29:35      -28.685927         1.663342
BFGS:    3 11:29:35      -28.914668         1.440824
BFGS:    4 11:29:35      -29.109473         1.205533
BFGS:    5 11:29:35      -29.268763         0.960437
BFGS:    6 11:29:35      -29.391418         0.708845
BFGS:    7 11:29:35      -29.476834         0.454359
BFGS:    8 11:29:35      -29.524956         0.200628
BFGS:    9 11:29:35      -29.536844         0.013281
BFGS:   10 11:29:35      -29.536860         0.014553
BFGS:   11 11:29:35      -29.536898         0.015746
BFGS:   12 11:29:35      -29.536934         0.013587
BFGS:   13 11:29:35      -29.536950         0.007002
BFGS:   14 11:29:35      -29.536940         0.001957
BFGS:   15 11:29:36      -29.536932         0.000329
BFGS:   16 11:29:36      -29.536931         0.000031
BFGS:   17 11:29:36      -29.536931         0.000002
BFGS:   18 11:29:36      -29.536931         0.000000
BFGS:   19 11:29:36      -29.536931         0.000000
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.