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_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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      -15.942874        0.4252
BFGS:    1 16:59:52      -15.950346        0.3951
BFGS:    2 16:59:52      -15.992750        0.1800
BFGS:    3 16:59:52      -16.006594        0.0514
BFGS:    4 16:59:52      -16.008145        0.0086
BFGS:    5 16:59:52      -16.008182        0.0013
BFGS:    6 16:59:52      -16.008183        0.0000
BFGS:    7 16:59:52      -16.008183        0.0000
BFGS:    8 16:59:52      -16.008183        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5484126101625745e-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 4.21156504e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.10578252e-34]]
cellpar =  Cell([[3.658364385038673, -4.643564587914222e-33, -3.2122193557921694e-34], [-1.914071598904438e-32, 3.658364385038673, -1.0377030791889866e-17], [-1.432268246984498e-34, -1.0377030791889863e-17, 3.658364385038673]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.54841261e-13 -3.54841261e-13 -3.54841261e-13 -1.50201312e-30
 -1.19918260e-35 -8.34935235e-54]
energy per atom =  -4.0016993289328555
===============================================
==== 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 16:59:54      -15.592301        1.2542
BFGS:    1 16:59:54      -15.657356        1.1652
BFGS:    2 16:59:54      -15.811499        0.8814
BFGS:    3 16:59:54      -15.919319        0.5536
BFGS:    4 16:59:54      -15.980512        0.2749
BFGS:    5 16:59:54      -16.005449        0.0746
BFGS:    6 16:59:54      -16.007980        0.0190
BFGS:    7 16:59:54      -16.008180        0.0024
BFGS:    8 16:59:54      -16.008183        0.0001
BFGS:    9 16:59:54      -16.008183        0.0000
BFGS:   10 16:59:54      -16.008183        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.152254465290562e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [9.35155296e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 7.37023882e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.6583643849946412, -8.965300264940954e-34, 1.188160481871547e-33], [3.474163619486156e-33, 3.6583643849946412, 5.835988740391925e-18], [4.147979788537131e-34, 5.835988740391925e-18, 3.6583643849946412]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.15225447e-11 -1.15225447e-11 -1.15225447e-11  9.57589076e-28
 -1.96956409e-60 -2.68297931e-60]
energy per atom =  -4.00169932893286
===============================================
==== 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 16:59:56      -15.986996        0.2455
BFGS:    1 16:59:56      -15.989489        0.2283
BFGS:    2 16:59:56      -16.007381        0.0405
BFGS:    3 16:59:56      -16.008131        0.0099
BFGS:    4 16:59:56      -16.008183        0.0008
BFGS:    5 16:59:56      -16.008183        0.0000
BFGS:    6 16:59:56      -16.008183        0.0000
BFGS:    7 16:59:56      -16.008183        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.98649387103279e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.44198766e-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([[3.658364385039718, -5.714694465657725e-34, -1.941750419036054e-33], [1.4750080896576587e-33, 3.658364385039718, -2.9846649190702886e-19], [1.0485137895135961e-32, -2.9846649190703796e-19, 3.658364385039718]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.98649387e-14 -8.98649387e-14 -8.98649387e-14  2.00640919e-29
 -1.91869216e-35 -3.72575886e-52]
energy per atom =  -4.001699328932851
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0