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:
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004
==== 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 15:15:09      -16.642682         1.306992
BFGS:    1 15:15:09      -16.712704         1.192049
BFGS:    2 15:15:09      -16.866458         0.849214
BFGS:    3 15:15:09      -16.964681         0.450604
BFGS:    4 15:15:09      -16.998523         0.010348
BFGS:    5 15:15:09      -16.998539         0.000735
BFGS:    6 15:15:09      -16.998539         0.000001
BFGS:    7 15:15:09      -16.998539         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.256649574567557e-12 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([[3.611152622505757, -6.138417693540296e-33, 4.7971026214045884e-34], [-6.58750694584086e-33, 3.611152622505757, 8.71466455916543e-18], [-3.9677940399229085e-34, 8.714664559165435e-18, 3.611152622505757]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.25664957e-12 -9.25664957e-12 -9.25664957e-12  4.99114408e-30
 -3.93837921e-35 -8.62151041e-53]
energy per atom =  -4.249634859138727
===============================================
==== 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 15:15:10      -16.482632         1.980610
BFGS:    1 15:15:10      -16.635357         1.621871
BFGS:    2 15:15:10      -16.834453         1.044324
BFGS:    3 15:15:10      -16.951965         0.532995
BFGS:    4 15:15:10      -16.997349         0.081633
BFGS:    5 15:15:10      -16.998533         0.005952
BFGS:    6 15:15:10      -16.998539         0.000074
BFGS:    7 15:15:10      -16.998539         0.000000
BFGS:    8 15:15:10      -16.998539         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.114358492484226e-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 2.13331326e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.611152622516542, 2.204028697938974e-33, 1.1265545799640408e-33], [3.7968535658313546e-33, 3.611152622516542, -1.009030590548847e-17], [1.6375672447574725e-33, -1.0090305905488473e-17, 3.611152622516542]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.11435849e-14 -7.11435849e-14 -7.11435849e-14  3.78963249e-30
  3.93837921e-35 -4.22098285e-52]
energy per atom =  -4.249634859138729
===============================================
==== 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 15:15:12      -16.996839         0.102029
BFGS:    1 15:15:12      -16.997256         0.088537
BFGS:    2 15:15:12      -16.998539         0.001295
BFGS:    3 15:15:12      -16.998539         0.000017
BFGS:    4 15:15:12      -16.998539         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7662920420897414e-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 4.16662746e-37]]
cellpar =  Cell([[3.6111526221918058, -4.9435853617314075e-33, -5.452219679595094e-34], [-3.929971137744791e-33, 3.6111526221918058, -1.053149113013503e-20], [5.175951658897198e-34, -1.0531491130134586e-20, 3.6111526221918058]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.76629204e-10 -2.76629204e-10 -2.76629204e-10  1.74868754e-28
  7.87675842e-35 -8.85283449e-53]
energy per atom =  -4.249634859138725
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0