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 15:20:39      -16.385795         1.059967
BFGS:    1 15:20:39      -16.431609         0.956259
BFGS:    2 15:20:39      -16.547340         0.577153
BFGS:    3 15:20:39      -16.601679         0.136508
BFGS:    4 15:20:39      -16.604560         0.013633
BFGS:    5 15:20:39      -16.604588         0.000279
BFGS:    6 15:20:39      -16.604588         0.000001
BFGS:    7 15:20:39      -16.604588         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8085584768607626e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.75196106e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.11216630e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.33649891e-34]]
cellpar =  Cell([[3.6473073953148196, -3.759136961514876e-32, -8.60350015749359e-33], [-1.9530486785025463e-32, 3.6473073953148196, -8.849913194191671e-18], [1.4202011332729035e-32, -8.84991319419169e-18, 3.6473073953148196]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.80855848e-12 -1.80855848e-12 -1.80855848e-12 -4.09357968e-29
  1.93034301e-35  2.80130784e-52]
energy per atom =  -4.151147113963129
===============================================
==== 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 15:20:41      -15.798371         2.582709
BFGS:    1 15:20:41      -16.055093         2.063637
BFGS:    2 15:20:41      -16.316176         1.430362
BFGS:    3 15:20:41      -16.487875         0.870597
BFGS:    4 15:20:41      -16.580668         0.377127
BFGS:    5 15:20:41      -16.604292         0.040609
BFGS:    6 15:20:41      -16.604588         0.002229
BFGS:    7 15:20:41      -16.604588         0.000014
BFGS:    8 15:20:41      -16.604588         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.4411913141621186e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.57947323e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6473073947856425, -1.5757825505620943e-32, -1.0246006564223017e-34], [-1.1889862422008045e-33, 3.6473073947856425, -1.9506172863773932e-17], [8.926578221775388e-33, -1.950617286377394e-17, 3.647307394785642]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.44119131e-10 -4.44119131e-10 -4.44119131e-10 -9.07252706e-26
  2.24736460e-57 -4.33078172e-59]
energy per atom =  -4.151147113963124
===============================================
==== 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 15:20:42      -16.567250         0.496532
BFGS:    1 15:20:42      -16.577039         0.423731
BFGS:    2 15:20:42      -16.604471         0.026662
BFGS:    3 15:20:42      -16.604588         0.001571
BFGS:    4 15:20:42      -16.604588         0.000006
BFGS:    5 15:20:42      -16.604588         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2769094569469678e-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, 5.4998380049721057e-33, 4.627372659998584e-34], [8.913800238832819e-33, 3.6473073951642143, 5.505184539483522e-19], [1.0558746801333232e-34, 5.505184539483521e-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  5.17320672e-28
  9.65171506e-36 -1.64080396e-53]
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