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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_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 15:20:37      -16.602689         1.352649
BFGS:    1 15:20:37      -16.677665         1.233136
BFGS:    2 15:20:37      -16.837737         0.893030
BFGS:    3 15:20:37      -16.943004         0.501538
BFGS:    4 15:20:37      -16.985360         0.053275
BFGS:    5 15:20:37      -16.985801         0.004044
BFGS:    6 15:20:37      -16.985803         0.000029
BFGS:    7 15:20:37      -16.985803         0.000000
BFGS:    8 15:20:37      -16.985803         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.890628557120301e-15 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 8.01503773e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.604343501846116, 1.292638763497585e-32, -4.003362165770303e-33], [2.1606624512144366e-32, 3.604343501846116, -1.4044503372328578e-18], [-3.200864934130032e-33, -1.4044503372328601e-18, 3.604343501846116]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.89062856e-15 -4.89062856e-15 -4.89062856e-15  2.00246513e-31
 -4.07435555e-63  6.66312812e-63]
energy per atom =  -4.246450757753888
===============================================
==== 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      -16.528419         1.815774
BFGS:    1 15:20:39      -16.657594         1.507025
BFGS:    2 15:20:39      -16.841824         0.959516
BFGS:    3 15:20:39      -16.948363         0.470307
BFGS:    4 15:20:39      -16.985339         0.050398
BFGS:    5 15:20:39      -16.985801         0.003122
BFGS:    6 15:20:39      -16.985803         0.000023
BFGS:    7 15:20:39      -16.985803         0.000000
BFGS:    8 15:20:39      -16.985803         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.238120070332534e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.89834228e-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([[3.604343501846118, 6.613134764477202e-33, 2.4524080807794696e-33], [3.132195569097283e-33, 3.604343501846118, -1.8285941444074636e-17], [-1.4166749267536303e-32, -1.828594144407462e-17, 3.604343501846118]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.23812007e-15 -3.23812007e-15 -3.23812007e-15  9.09203623e-32
  1.97663679e-35 -2.91464534e-51]
energy per atom =  -4.24645075775389
===============================================
==== 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 15:20:40      -16.985630         0.032078
BFGS:    1 15:20:40      -16.985671         0.027982
BFGS:    2 15:20:40      -16.985803         0.000125
BFGS:    3 15:20:40      -16.985803         0.000000
BFGS:    4 15:20:40      -16.985803         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.261822911762863e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.0000000e+00 0.0000000e+00 0.0000000e+00]
 [9.4917114e-50 5.0000000e-01 5.0000000e-01]
 [5.0000000e-01 0.0000000e+00 5.0000000e-01]
 [5.0000000e-01 5.0000000e-01 0.0000000e+00]]
cellpar =  Cell([[3.604343501845259, -1.738139187588279e-33, 2.602282637533386e-33], [2.2798458990528016e-33, 3.604343501845259, 2.8187763531279013e-21], [4.3263006560802925e-33, 2.818776353123687e-21, 3.604343501845259]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.26182291e-13 -7.26182291e-13 -7.26182291e-13  3.77535915e-29
  5.33691934e-34  8.56809837e-50]
energy per atom =  -4.246450757753888
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0