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:
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001
==== 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 15:13:48      -16.660973         1.413376
BFGS:    1 15:13:48      -16.742989         1.293424
BFGS:    2 15:13:48      -16.912895         0.964095
BFGS:    3 15:13:48      -17.029726         0.584919
BFGS:    4 15:13:48      -17.085621         0.150726
BFGS:    5 15:13:48      -17.089216         0.013881
BFGS:    6 15:13:48      -17.089246         0.000288
BFGS:    7 15:13:48      -17.089246         0.000001
BFGS:    8 15:13:48      -17.089246         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6860670689417886e-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([[3.5937291779326648, 1.9208340782060557e-33, 5.824846203282681e-34], [3.0481173976946497e-33, 3.5937291779326648, -1.8028652760122233e-18], [-1.8696559027929545e-33, -1.8028652760122206e-18, 3.5937291779326648]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.68606707e-12 -1.68606707e-12 -1.68606707e-12  5.68192701e-29
 -7.95332120e-35 -3.81405224e-51]
energy per atom =  -4.272311462776083
===============================================
==== 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 15:13:50      -16.696522         1.696525
BFGS:    1 15:13:50      -16.808411         1.387262
BFGS:    2 15:13:50      -16.974688         0.846219
BFGS:    3 15:13:50      -17.065348         0.371596
BFGS:    4 15:13:50      -17.089003         0.036344
BFGS:    5 15:13:50      -17.089245         0.001815
BFGS:    6 15:13:50      -17.089246         0.000010
BFGS:    7 15:13:50      -17.089246         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.277746768142779e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.90394916e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.07182809e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.593729177664361, 2.5031852015481665e-33, 1.4796612806629375e-35], [1.0422997266218276e-32, 3.593729177664361, -5.65995613093414e-18], [-1.0469281915250912e-35, -5.65995613093414e-18, 3.593729177664361]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.27774677e-10 -2.27774677e-10 -2.27774677e-10  6.34761659e-30
  8.53128168e-61 -4.55392854e-58]
energy per atom =  -4.272311462776079
===============================================
==== 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 15:13:52      -17.088365         0.071490
BFGS:    1 15:13:52      -17.088570         0.062652
BFGS:    2 15:13:52      -17.089246         0.000647
BFGS:    3 15:13:52      -17.089246         0.000006
BFGS:    4 15:13:52      -17.089246         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.450696387780285e-11 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 1.04670712e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.593729177987483, 1.4291749364285306e-33, 1.0656047841279768e-32], [5.716475640743178e-34, 3.593729177987483, -5.362199050715428e-21], [4.385453781597129e-33, -5.362199050717715e-21, 3.593729177987483]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [4.45069639e-11 4.45069639e-11 4.45069639e-11 9.83979821e-27
 7.15798908e-34 1.02670583e-49]
energy per atom =  -4.272311462776076
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0