element(s):
['Fe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['3.7691']
Parameter values for parameter set 1:
['3.449']
Parameter values for parameter set 2:
['3.6011']
model name:
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:53      -16.385795        1.0600
BFGS:    1 16:59:53      -16.431609        0.9563
BFGS:    2 16:59:53      -16.547340        0.5772
BFGS:    3 16:59:53      -16.601679        0.1365
BFGS:    4 16:59:53      -16.604560        0.0136
BFGS:    5 16:59:53      -16.604588        0.0003
BFGS:    6 16:59:53      -16.604588        0.0000
BFGS:    7 16:59:53      -16.604588        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8085528926327997e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.34497566e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.22433261e-34]]
cellpar =  Cell([[3.647307395314819, -1.7244178628118419e-32, -9.846632944347137e-33], [-2.185485495002501e-33, 3.647307395314819, -8.84335210343544e-18], [6.258894209915944e-34, -8.843352103435444e-18, 3.647307395314819]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.80855289e-12 -1.80855289e-12 -1.80855289e-12  1.90403594e-28
  3.86068602e-35 -1.46649281e-51]
energy per atom =  -4.1511471139631295
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:54      -15.798371        2.5827
BFGS:    1 16:59:54      -16.055093        2.0636
BFGS:    2 16:59:54      -16.316176        1.4304
BFGS:    3 16:59:54      -16.487875        0.8706
BFGS:    4 16:59:54      -16.580668        0.3771
BFGS:    5 16:59:54      -16.604292        0.0406
BFGS:    6 16:59:54      -16.604588        0.0022
BFGS:    7 16:59:55      -16.604588        0.0000
BFGS:    8 16:59:55      -16.604588        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.4411991795955917e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.6473073947856416, -2.3104517505547264e-33, -3.144781773892476e-32], [4.979731038768231e-33, 3.6473073947856416, -2.5203282376920805e-17], [-3.2919979442182393e-32, -2.5203282376920784e-17, 3.647307394785641]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.44119918e-10 -4.44119918e-10 -4.44119918e-10 -1.90780978e-25
 -3.86068603e-35 -1.27190151e-50]
energy per atom =  -4.151147113963129
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:56      -16.567250        0.4965
BFGS:    1 16:59:56      -16.577039        0.4237
BFGS:    2 16:59:56      -16.604471        0.0267
BFGS:    3 16:59:56      -16.604588        0.0016
BFGS:    4 16:59:56      -16.604588        0.0000
BFGS:    5 16:59:56      -16.604588        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2769094569469686e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.6473073951642143, -9.24546011428276e-33, 6.495641032779433e-34], [-8.805378265994635e-33, 3.6473073951642143, 5.539520604019731e-19], [2.3220933332508164e-35, 5.539520604019725e-19, 3.6473073951642143]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.27690946e-10 -1.27690946e-10 -1.27690946e-10  2.48001895e-28
 -1.64079156e-34  1.38046240e-51]
energy per atom =  -4.151147113963128
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0