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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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 17:00:00      -15.942870        0.4252
BFGS:    1 17:00:00      -15.950342        0.3951
BFGS:    2 17:00:00      -15.992745        0.1800
BFGS:    3 17:00:01      -16.006589        0.0514
BFGS:    4 17:00:01      -16.008141        0.0085
BFGS:    5 17:00:01      -16.008177        0.0013
BFGS:    6 17:00:01      -16.008178        0.0000
BFGS:    7 17:00:01      -16.008178        0.0000
BFGS:    8 17:00:01      -16.008178        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5062011181354696e-13 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 7.89668347e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6583648409350342, 5.851014408777512e-33, 1.1587191480688482e-32], [-1.4369651281529034e-34, 3.6583648409350342, 1.729214147535843e-18], [-2.3573045583173236e-34, 1.7292141475358589e-18, 3.6583648409350342]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.50620112e-13 -3.50620112e-13 -3.50620112e-13 -1.35254841e-28
 -1.91869168e-35 -3.65650521e-51]
energy per atom =  -4.002044591324723
===============================================
==== 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 17:00:03      -15.592291        1.2542
BFGS:    1 17:00:03      -15.657347        1.1652
BFGS:    2 17:00:04      -15.811491        0.8814
BFGS:    3 17:00:04      -15.919313        0.5537
BFGS:    4 17:00:04      -15.980506        0.2749
BFGS:    5 17:00:04      -16.005444        0.0746
BFGS:    6 17:00:04      -16.007975        0.0190
BFGS:    7 17:00:04      -16.008175        0.0024
BFGS:    8 17:00:04      -16.008178        0.0001
BFGS:    9 17:00:05      -16.008178        0.0000
BFGS:   10 17:00:05      -16.008178        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.151304259735989e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.49624829e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.42312903e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6583648408910223, -3.8600180885524134e-32, 2.9860058941557526e-32], [-3.311772307281279e-32, 3.6583648408910223, -1.685268706726683e-17], [-1.2353060288372594e-33, -1.6852687067266787e-17, 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  1.11495404e-27
 -4.79672921e-35 -1.08304992e-51]
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 17:00:07      -15.986991        0.2455
BFGS:    1 17:00:07      -15.989484        0.2283
BFGS:    2 17:00:07      -16.007376        0.0405
BFGS:    3 17:00:07      -16.008126        0.0099
BFGS:    4 17:00:07      -16.008178        0.0008
BFGS:    5 17:00:07      -16.008178        0.0000
BFGS:    6 17:00:08      -16.008178        0.0000
BFGS:    7 17:00:08      -16.008178        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.916514217303769e-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 4.21156452e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.21156452e-34]]
cellpar =  Cell([[3.658364840936065, -1.3894626592933455e-33, -1.975381668308581e-33], [-3.750526666447441e-33, 3.658364840936065, -1.0902287816083344e-17], [-2.0120806256122915e-33, -1.090228781608334e-17, 3.658364840936065]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.91651422e-14 -8.91651422e-14 -8.91651422e-14 -1.51490433e-29
 -1.53495335e-34 -1.31273970e-50]
energy per atom =  -4.002044591324712
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0