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_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_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 16:59:54      -15.491211        0.4767
BFGS:    1 16:59:54      -15.500615        0.4441
BFGS:    2 16:59:54      -15.550187        0.2218
BFGS:    3 16:59:54      -15.568979        0.0384
BFGS:    4 16:59:54      -15.569609        0.0012
BFGS:    5 16:59:54      -15.569609        0.0001
BFGS:    6 16:59:54      -15.569609        0.0000
BFGS:    7 16:59:54      -15.569609        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.570463002890587e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.74058123e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.10576003e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.10576003e-34]]
cellpar =  Cell([[3.658403465248839, 8.760769664485119e-33, 5.567937980194702e-34], [8.100580831733738e-33, 3.658403465248839, -1.0223267848207653e-17], [-8.262731734811415e-34, -1.0223267848207653e-17, 3.658403465248839]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.57046300e-13  2.57046300e-13  2.57046300e-13  9.13734114e-31
 -3.83730234e-35 -3.74172945e-53]
energy per atom =  -3.892402277847966
===============================================
==== 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 16:59:56      -15.151931        1.2683
BFGS:    1 16:59:56      -15.217983        1.1618
BFGS:    2 16:59:56      -15.369872        0.8619
BFGS:    3 16:59:56      -15.476122        0.5562
BFGS:    4 16:59:56      -15.539077        0.2924
BFGS:    5 16:59:57      -15.566593        0.0835
BFGS:    6 16:59:57      -15.569502        0.0151
BFGS:    7 16:59:57      -15.569608        0.0011
BFGS:    8 16:59:57      -15.569609        0.0000
BFGS:    9 16:59:57      -15.569609        0.0000
BFGS:   10 16:59:57      -15.569609        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.1324622235017765e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.03922225e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.05288001e-34]]
cellpar =  Cell([[3.658403465247884, 1.546182937051126e-32, 9.794651928390695e-33], [-6.767160680587641e-34, 3.658403465247884, 3.7659055452363894e-18], [4.40867438271955e-33, 3.76590554523639e-18, 3.658403465247884]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.13246222e-14 -4.13246222e-14 -4.13246222e-14  7.78057188e-31
  1.91865117e-35 -4.77342188e-52]
energy per atom =  -3.892402277847975
===============================================
==== 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 16:59:59      -15.545861        0.2653
BFGS:    1 16:59:59      -15.548772        0.2467
BFGS:    2 16:59:59      -15.569103        0.0346
BFGS:    3 16:59:59      -15.569594        0.0058
BFGS:    4 16:59:59      -15.569609        0.0002
BFGS:    5 16:59:59      -15.569609        0.0000
BFGS:    6 16:59:59      -15.569609        0.0000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.0309895247319054e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.38349362e-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([[3.658403465183031, -1.4338680455373648e-34, -5.046277662808972e-33], [-3.0612737961137176e-34, 3.658403465183031, 3.341536382280717e-19], [-7.576426387896043e-33, 3.3415363822807243e-19, 3.658403465183031]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.03098952e-11 -2.03098952e-11 -2.03098952e-11 -1.39943733e-26
 -3.59747094e-36 -8.30682759e-52]
energy per atom =  -3.8924022778479768
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0