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:
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_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 16:59:52      -16.385795        1.0600
BFGS:    1 16:59:52      -16.431609        0.9563
BFGS:    2 16:59:52      -16.547340        0.5772
BFGS:    3 16:59:52      -16.601679        0.1365
BFGS:    4 16:59:52      -16.604560        0.0136
BFGS:    5 16:59:52      -16.604588        0.0003
BFGS:    6 16:59:52      -16.604588        0.0000
BFGS:    7 16:59:52      -16.604588        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8086001821605902e-12 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([[3.6473073952984287, 3.839507281229482e-33, -1.757804513303957e-32], [5.755240818455515e-32, 3.6473073952984287, -2.270303761232449e-18], [1.3149065003188805e-32, -2.2703037612324655e-18, 3.6473073952984287]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.80860018e-12 -1.80860018e-12 -1.80860018e-12 -3.21805728e-29
 -5.98406334e-34 -1.06277370e-50]
energy per atom =  -4.15114711416532
===============================================
==== 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 16:59:53      -15.798371        2.5827
BFGS:    1 16:59:53      -16.055093        2.0636
BFGS:    2 16:59:53      -16.316176        1.4304
BFGS:    3 16:59:53      -16.487875        0.8706
BFGS:    4 16:59:53      -16.580668        0.3771
BFGS:    5 16:59:53      -16.604292        0.0406
BFGS:    6 16:59:53      -16.604588        0.0022
BFGS:    7 16:59:53      -16.604588        0.0000
BFGS:    8 16:59:53      -16.604588        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.441200302557347e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.22433261e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.22433261e-34]]
cellpar =  Cell([[3.6473073947692507, 2.2452170181454087e-32, -3.721403008541183e-33], [2.0694763191383427e-32, 3.6473073947692507, -1.4559441108238973e-17], [9.511264959388444e-34, -1.4559441108238982e-17, 3.6473073947692507]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.44120030e-10 -4.44120030e-10 -4.44120030e-10 -1.44486819e-27
  5.79102904e-34 -3.98365501e-51]
energy per atom =  -4.151147114165317
===============================================
==== 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 16:59:54      -16.567250        0.4965
BFGS:    1 16:59:54      -16.577039        0.4237
BFGS:    2 16:59:54      -16.604471        0.0267
BFGS:    3 16:59:55      -16.604588        0.0016
BFGS:    4 16:59:55      -16.604588        0.0000
BFGS:    5 16:59:55      -16.604588        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2769049835663452e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.93121958e-51 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([[3.6473073951478248, -6.689951765587292e-35, 9.435680068684036e-36], [-7.044365540923783e-35, 3.6473073951478248, 4.592537155751031e-24], [-8.056671660804457e-36, 4.5925371557526666e-24, 3.6473073951478248]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.27690498e-10 -1.27690498e-10 -1.27690498e-10 -7.51020138e-29
  8.31500429e-62  4.89905987e-61]
energy per atom =  -4.151147114165322
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0