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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
==== 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 16:21:03      -15.942870         0.425162
BFGS:    1 16:21:03      -15.950342         0.395115
BFGS:    2 16:21:04      -15.992745         0.179964
BFGS:    3 16:21:04      -16.006589         0.051423
BFGS:    4 16:21:05      -16.008141         0.008546
BFGS:    5 16:21:05      -16.008177         0.001341
BFGS:    6 16:21:05      -16.008178         0.000026
BFGS:    7 16:21:06      -16.008178         0.000000
BFGS:    8 16:21:06      -16.008178         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5027743441028915e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.74062072e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.96125630e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.64514239e-35]]
cellpar =  Cell([[3.6583648409350356, 9.211936905642443e-33, 1.4023880034105113e-34], [8.541174329023067e-33, 3.6583648409350356, 1.7164183748665275e-19], [2.665285642384931e-34, 1.7164183748664996e-19, 3.6583648409350356]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.50277434e-13 -3.50277434e-13 -3.50277434e-13  3.47578095e-30
 -1.53495335e-34  8.46179911e-52]
energy per atom =  -4.0020445913247285
===============================================
==== 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 16:21:11      -15.592291         1.254235
BFGS:    1 16:21:11      -15.657347         1.165214
BFGS:    2 16:21:11      -15.811491         0.881380
BFGS:    3 16:21:12      -15.919313         0.553656
BFGS:    4 16:21:12      -15.980506         0.274916
BFGS:    5 16:21:13      -16.005444         0.074596
BFGS:    6 16:21:13      -16.007975         0.019012
BFGS:    7 16:21:13      -16.008175         0.002374
BFGS:    8 16:21:14      -16.008178         0.000099
BFGS:    9 16:21:14      -16.008178         0.000001
BFGS:   10 16:21:14      -16.008178         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1513042597359886e-11 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 2.63222782e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6583648408910223, 3.725041859512296e-32, 7.758208728064509e-33], [6.276007970661472e-33, 3.6583648408910223, -1.2854371557717284e-18], [3.25479114895814e-33, -1.2854371557717282e-18, 3.6583648408910223]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.15130426e-11 -1.15130426e-11 -1.15130426e-11  1.67608368e-27
 -1.24714959e-34  1.37171790e-50]
energy per atom =  -4.0020445913247125
===============================================
==== 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 16:21:19      -15.986991         0.245549
BFGS:    1 16:21:19      -15.989484         0.228339
BFGS:    2 16:21:20      -16.007376         0.040510
BFGS:    3 16:21:20      -16.008126         0.009899
BFGS:    4 16:21:20      -16.008178         0.000753
BFGS:    5 16:21:21      -16.008178         0.000016
BFGS:    6 16:21:21      -16.008178         0.000000
BFGS:    7 16:21:22      -16.008178         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.922593977684132e-14 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 6.31734678e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.658364840936065, 2.8015964301573426e-34, -4.6344548800093545e-35], [-2.7534459381073004e-33, 3.658364840936065, -9.950176276004115e-18], [2.2871668387746156e-36, -9.950176276004112e-18, 3.658364840936065]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.92259398e-14 -8.92259398e-14 -8.92259398e-14 -3.17743316e-31
  1.43901876e-35 -2.69015037e-54]
energy per atom =  -4.00204459132471
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0