[Pw_forum] Fixing position of the atoms during the relaxation of the cell

[Lorenzo Paulatto]

Replying to message "Re: [Pw_forum] Fixing position of the atoms during  
the relaxation of the cell" from Pavel B Sorokin (07/12/09):
> Thank you for your answer. I've digged in the forum and don't find
> the answer. Yes, it seems that atomic positions are rescaling during
> the cell relaxation...


Dear Pavel,
which algorithm are you using for vc-relax? The bfgs one uses a totally  
different code base than the dynamics-based ones. I *suspect* the  
behaviour you are seeing may depend on the algorithm, but I don't remember  
the details, I could check once I know what are you are actually doing.

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
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