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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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 16:59:52      -16.660973        1.4134
BFGS:    1 16:59:52      -16.742989        1.2934
BFGS:    2 16:59:52      -16.912895        0.9641
BFGS:    3 16:59:52      -17.029726        0.5849
BFGS:    4 16:59:52      -17.085621        0.1507
BFGS:    5 16:59:52      -17.089216        0.0139
BFGS:    6 16:59:52      -17.089246        0.0003
BFGS:    7 16:59:52      -17.089246        0.0000
BFGS:    8 16:59:52      -17.089246        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6866211915808435e-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([[3.5937291779326803, -1.3426104557351259e-33, 3.631900735823211e-33], [-1.4331555132613985e-32, 3.5937291779326803, -2.9482980536169758e-19], [-4.4204817094244375e-33, -2.9482980536168766e-19, 3.5937291779326803]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.68662119e-12 -1.68662119e-12 -1.68662119e-12  3.65610400e-29
 -6.36265696e-34  8.57461330e-51]
energy per atom =  -4.272311462776081
===============================================
==== 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 16:59:54      -16.696522        1.6965
BFGS:    1 16:59:54      -16.808411        1.3873
BFGS:    2 16:59:54      -16.974688        0.8462
BFGS:    3 16:59:54      -17.065348        0.3716
BFGS:    4 16:59:54      -17.089003        0.0363
BFGS:    5 16:59:54      -17.089245        0.0018
BFGS:    6 16:59:54      -17.089246        0.0000
BFGS:    7 16:59:54      -17.089246        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.2777543202497916e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.80789832e-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([[3.5937291776643767, 1.8642328943978374e-32, 1.877227962577884e-32], [1.9358413005616533e-32, 3.5937291776643767, -2.9852196005823495e-17], [-1.6916151522090005e-32, -2.985219600582345e-17, 3.5937291776643767]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.27775432e-10 -2.27775432e-10 -2.27775432e-10 -2.41915924e-27
 -1.43159782e-33 -8.92524881e-51]
energy per atom =  -4.272311462776078
===============================================
==== 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 16:59:56      -17.088365        0.0715
BFGS:    1 16:59:56      -17.088570        0.0627
BFGS:    2 16:59:56      -17.089246        0.0006
BFGS:    3 16:59:56      -17.089246        0.0000
BFGS:    4 16:59:56      -17.089246        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.4506611812577455e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.37993645e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.37365697e-37 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.593729177987499, 1.922764356570127e-33, -1.780359139473405e-33], [1.1424472996026446e-33, 3.593729177987499, 3.1610257802662273e-20], [7.898770705639806e-33, 3.1610257802650663e-20, 3.593729177987499]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.45066118e-11  4.45066118e-11  4.45066118e-11  3.46265544e-28
  2.97317515e-34 -4.29150931e-50]
energy per atom =  -4.27231146277608
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0