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_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_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 15:20:38      -16.691431         1.303397
BFGS:    1 15:20:38      -16.761049         1.188043
BFGS:    2 15:20:38      -16.914046         0.843092
BFGS:    3 15:20:38      -17.011174         0.442068
BFGS:    4 15:20:38      -17.043534         0.021634
BFGS:    5 15:20:38      -17.043604         0.001497
BFGS:    6 15:20:38      -17.043604         0.000005
BFGS:    7 15:20:38      -17.043604         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.960453304200024e-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([[3.6122690531488746, -2.8436881508002073e-33, 3.761256514133038e-33], [2.8377351339905355e-34, 3.6122690531488746, 1.9534255143172385e-17], [-1.4510918690358086e-32, 1.9534255143172385e-17, 3.6122690531488746]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.96045330e-11 -7.96045330e-11 -7.96045330e-11  2.42664579e-26
 -2.95077438e-58  7.85014484e-61]
energy per atom =  -4.260901112644413
===============================================
==== 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 15:20:39      -16.518320         2.013756
BFGS:    1 15:20:39      -16.675399         1.636494
BFGS:    2 15:20:39      -16.876476         1.056167
BFGS:    3 15:20:39      -16.995575         0.542378
BFGS:    4 15:20:39      -17.042200         0.088835
BFGS:    5 15:20:39      -17.043597         0.006555
BFGS:    6 15:20:39      -17.043604         0.000089
BFGS:    7 15:20:39      -17.043604         0.000000
BFGS:    8 15:20:39      -17.043604         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1067231861617755e-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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.13265393e-34]]
cellpar =  Cell([[3.6122690532420214, -4.4958652246741726e-33, -3.420328990822042e-33], [-9.838417249047616e-33, 3.6122690532420214, -4.4694225887655234e-18], [-7.240622895090452e-33, -4.4694225887655396e-18, 3.6122690532420214]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.10672319e-13 -1.10672319e-13 -1.10672319e-13 -3.62960060e-30
  1.06270519e-33  3.81730272e-50]
energy per atom =  -4.260901112644408
===============================================
==== 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 15:20:41      -17.041497         0.113859
BFGS:    1 15:20:41      -17.042016         0.098715
BFGS:    2 15:20:41      -17.043604         0.001600
BFGS:    3 15:20:41      -17.043604         0.000023
BFGS:    4 15:20:41      -17.043604         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.670890672683399e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.77579112e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.06632696e-34]]
cellpar =  Cell([[3.6122690526948436, 2.8724017989735158e-34, 1.904874006128987e-33], [-1.9449251262762406e-34, 3.6122690526948436, 2.131347699786807e-18], [3.19781030228622e-33, 2.1313476997868022e-18, 3.6122690526948436]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.67089067e-10 -4.67089067e-10 -4.67089067e-10  3.34286513e-27
 -1.18078354e-33  1.45184548e-51]
energy per atom =  -4.2609011126444125
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0