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 15:20:39      -15.942874         0.425166
BFGS:    1 15:20:39      -15.950346         0.395118
BFGS:    2 15:20:39      -15.992750         0.179966
BFGS:    3 15:20:39      -16.006594         0.051417
BFGS:    4 15:20:39      -16.008145         0.008555
BFGS:    5 15:20:39      -16.008182         0.001344
BFGS:    6 15:20:39      -16.008183         0.000026
BFGS:    7 15:20:39      -16.008183         0.000000
BFGS:    8 15:20:39      -16.008183         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5484881938474745e-13 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([[3.658364385038673, 1.516413211597698e-34, -3.799259300042094e-33], [2.0907163787791035e-32, 3.658364385038673, 7.160053265429278e-18], [4.595435725779892e-33, 7.160053265429274e-18, 3.658364385038673]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.54848819e-13 -3.54848819e-13 -3.54848819e-13  4.82075637e-30
  6.53554518e-35  6.30091148e-52]
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 15:20:40      -15.592301         1.254227
BFGS:    1 15:20:40      -15.657356         1.165206
BFGS:    2 15:20:41      -15.811499         0.881371
BFGS:    3 15:20:41      -15.919319         0.553647
BFGS:    4 15:20:41      -15.980512         0.274911
BFGS:    5 15:20:41      -16.005449         0.074595
BFGS:    6 15:20:41      -16.007980         0.019012
BFGS:    7 15:20:41      -16.008180         0.002374
BFGS:    8 15:20:41      -16.008183         0.000099
BFGS:    9 15:20:41      -16.008183         0.000001
BFGS:   10 15:20:41      -16.008183         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1522524245310682e-11 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([[3.658364384994641, -3.810391860982928e-33, -1.3436556260441199e-34], [-4.422100270929051e-33, 3.658364384994641, 9.126511471555295e-18], [4.815861274854211e-34, 9.126511471555295e-18, 3.658364384994641]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.15225242e-11 -1.15225242e-11 -1.15225242e-11 -2.65509887e-28
 -9.59346081e-36 -3.07875628e-52]
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 15:20:42      -15.986996         0.245543
BFGS:    1 15:20:42      -15.989489         0.228334
BFGS:    2 15:20:42      -16.007381         0.040509
BFGS:    3 15:20:42      -16.008131         0.009899
BFGS:    4 15:20:42      -16.008183         0.000753
BFGS:    5 15:20:42      -16.008183         0.000016
BFGS:    6 15:20:42      -16.008183         0.000000
BFGS:    7 15:20:42      -16.008183         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.974428825332359e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [7.01366472e-50 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([[3.658364385039719, 4.1440635946455866e-33, 1.6778300440777913e-33], [-1.1217086485792343e-33, 3.658364385039719, -8.438776375495833e-20], [-1.0373241618840461e-33, -8.438776375495723e-20, 3.658364385039719]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.97442883e-14 -8.97442883e-14 -8.97442883e-14 -7.33398618e-30
 -1.48698643e-34 -5.40866314e-51]
energy per atom =  -4.00169932893285
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0