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 15:15:07      -16.691431         1.303397
BFGS:    1 15:15:07      -16.761049         1.188043
BFGS:    2 15:15:07      -16.914046         0.843092
BFGS:    3 15:15:07      -17.011174         0.442068
BFGS:    4 15:15:07      -17.043534         0.021634
BFGS:    5 15:15:07      -17.043604         0.001497
BFGS:    6 15:15:07      -17.043604         0.000005
BFGS:    7 15:15:07      -17.043604         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.96035060501268e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.84126579e-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([[3.6122690531488755, -5.122292969784508e-33, 4.638530994012911e-35], [-5.12948579441536e-33, 3.6122690531488755, 9.729489517809846e-18], [-7.14851589172365e-34, 9.729489517809848e-18, 3.6122690531488755]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.96035061e-11 -7.96035061e-11 -7.96035061e-11 -1.57457837e-27
 -2.74217877e-60 -5.38757162e-59]
energy per atom =  -4.260901112644414
===============================================
==== 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 15:15:09      -16.518320         2.013756
BFGS:    1 15:15:09      -16.675399         1.636494
BFGS:    2 15:15:09      -16.876476         1.056167
BFGS:    3 15:15:09      -16.995575         0.542378
BFGS:    4 15:15:09      -17.042200         0.088835
BFGS:    5 15:15:09      -17.043597         0.006555
BFGS:    6 15:15:09      -17.043604         0.000089
BFGS:    7 15:15:09      -17.043604         0.000000
BFGS:    8 15:15:09      -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]
 [3.78835439e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.19898089e-34]]
cellpar =  Cell([[3.6122690532420214, 9.456059445738889e-33, -8.55167611346602e-33], [-2.865553577749625e-33, 3.6122690532420214, -6.32511675301118e-18], [-1.3039094077122864e-32, -6.3251167530111655e-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 -2.02593398e-29
  1.06270519e-33  2.49393680e-49]
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 15:15:10      -17.041497         0.113859
BFGS:    1 15:15:10      -17.042016         0.098715
BFGS:    2 15:15:10      -17.043604         0.001600
BFGS:    3 15:15:10      -17.043604         0.000023
BFGS:    4 15:15:10      -17.043604         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.670890688386261e-10 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 5.33163482e-35]]
cellpar =  Cell([[3.6122690526948436, 2.871718651802821e-34, 5.798432677818216e-35], [9.429673661917635e-34, 3.6122690526948436, 2.129766809469917e-18], [-9.651197842757147e-33, 2.1297668094699265e-18, 3.6122690526948436]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.67089069e-10 -4.67089069e-10 -4.67089069e-10 -7.40842463e-26
 -1.18078354e-34 -4.70622339e-50]
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