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Regarding 'seed atom' in Grains
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Krishna Iyengar
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Oct 17, 2005 10:47 PDT
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Dear Sir,
I am trying to relax a Sigma 9 <110> GB and when I choose two of "Cell
Bravais Lattice sites" as seed atoms in the bicrystal, the adaption at
the
boundary fails. It gives the error message : 'Some nonlocal atoms
represent more than selves despite repeated adaption'. Also, in a few
cases, the CG routine fails due to the RINFerr flag.
Can you please tell me whether there are any considerations while
choosing
the initial seed atom in the grain?
Thanks,
Krishna Iyengar
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