element(s):
['Fe']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4403', '1.5759538']
model name:
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4403, 0, 0], [-1.22015, 2.1133617928552, 0], [0, 0, 3.8458]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:57:46       -7.448087         2.248154
BFGS:    1 14:57:46       -7.564614         1.798964
BFGS:    2 14:57:47       -7.698112         1.093648
BFGS:    3 14:57:47       -7.771013         0.440651
BFGS:    4 14:57:47       -7.791347         0.102821
BFGS:    5 14:57:47       -7.793120         0.035637
BFGS:    6 14:57:47       -7.793238         0.020906
BFGS:    7 14:57:47       -7.793257         0.024329
BFGS:    8 14:57:48       -7.793324         0.030579
BFGS:    9 14:57:48       -7.793429         0.031923
BFGS:   10 14:57:48       -7.793569         0.021693
BFGS:   11 14:57:48       -7.793616         0.006316
BFGS:   12 14:57:48       -7.793624         0.001749
BFGS:   13 14:57:48       -7.793625         0.000027
BFGS:   14 14:57:49       -7.793625         0.000001
BFGS:   15 14:57:49       -7.793625         0.000000
Minimization converged after 15 steps.
Maximum force component: 5.854226346689308e-33 eV/Angstrom
Maximum stress component: 3.6153277027455833e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.605446948777147, 6.508323277273928e-18, 1.951237956076364e-36], [-1.3027234743885736, 2.2563832458536637, 1.0200811806031815e-35], [-2.4347079531148128e-36, 2.0264034883112756e-35, 4.167550104675394]])
forces =  [[ 5.85422635e-33 -8.69127212e-34  7.92676659e-71]
 [-5.85422635e-33  8.69127212e-34 -7.92676659e-71]]
stress =  [-1.85154087e-10 -1.85154087e-10 -3.61532770e-10 -1.09230901e-33
 -3.78386942e-34 -2.07378591e-26]
energy per atom =  -3.896812315510662
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0