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 15:20:40      -15.491211         0.476654
BFGS:    1 15:20:40      -15.500615         0.444101
BFGS:    2 15:20:41      -15.550187         0.221797
BFGS:    3 15:20:41      -15.568979         0.038429
BFGS:    4 15:20:41      -15.569609         0.001215
BFGS:    5 15:20:41      -15.569609         0.000051
BFGS:    6 15:20:41      -15.569609         0.000000
BFGS:    7 15:20:41      -15.569609         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.5742656851696603e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.61087184e-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([[3.65840346524884, 8.606145544075565e-33, 5.199510922162244e-34], [8.039161978637833e-33, 3.65840346524884, -1.0223200992895412e-17], [-8.409030375056598e-34, -1.0223200992895412e-17, 3.65840346524884]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.57426569e-13  2.57426569e-13  2.57426569e-13 -8.04797708e-31
  1.34305582e-34 -6.89724027e-52]
energy per atom =  -3.8924022778479648
===============================================
==== 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 15:20:44      -15.151931         1.268337
BFGS:    1 15:20:44      -15.217983         1.161768
BFGS:    2 15:20:44      -15.369872         0.861902
BFGS:    3 15:20:44      -15.476122         0.556183
BFGS:    4 15:20:44      -15.539077         0.292444
BFGS:    5 15:20:45      -15.566593         0.083470
BFGS:    6 15:20:45      -15.569502         0.015065
BFGS:    7 15:20:45      -15.569608         0.001146
BFGS:    8 15:20:45      -15.569609         0.000018
BFGS:    9 15:20:45      -15.569609         0.000000
BFGS:   10 15:20:45      -15.569609         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.1231279375595983e-14 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([[3.6584034652478845, 2.9084463460683956e-33, 1.5692871099691955e-33], [2.673598207084409e-33, 3.6584034652478845, 2.40336054707594e-18], [-1.585866473143929e-33, 2.4033605470759435e-18, 3.6584034652478845]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.12312794e-14 -4.12312794e-14 -4.12312794e-14 -9.57323311e-32
  3.59747094e-36  6.49034905e-54]
energy per atom =  -3.8924022778479785
===============================================
==== 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 15:20:48      -15.545861         0.265292
BFGS:    1 15:20:48      -15.548772         0.246704
BFGS:    2 15:20:48      -15.569103         0.034612
BFGS:    3 15:20:48      -15.569594         0.005803
BFGS:    4 15:20:48      -15.569609         0.000196
BFGS:    5 15:20:48      -15.569609         0.000001
BFGS:    6 15:20:49      -15.569609         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.0309896758944287e-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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.58050008e-36]]
cellpar =  Cell([[3.658403465183031, -3.8328378841500765e-32, -5.353850166267565e-33], [-3.287567909031788e-32, 3.658403465183031, 3.2853103767794e-19], [7.278753883146881e-33, 3.2853103767792147e-19, 3.658403465183031]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.03098968e-11 -2.03098968e-11 -2.03098968e-11 -7.90113045e-29
  2.39831396e-36  8.80677368e-55]
energy per atom =  -3.8924022778479777
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0