[Pw_forum] dE0s is positive which should never happen

[Lorenzo Paulatto]

On Fri, 08 Jul 2011 00:38:20 +0200, Guntram Schmidt  
<guntram.schmidt at chemie.uni-halle.de> wrote:
> I tried to optimize a crystal structure of a molecular compound and get
> this strange error.

dear Guntran,

It could be a small bug in the BFGS algorithm, or a compiler error or a  
bug in some algebra library... it's very difficult to tell and probably  
almost impossible to reproduce. I would just take the last optimized  
coordinates and bfgs thrust radius and continue (i.e. restart by hand)  
 from there.

If it happens again and/or regularly please report so we have a look at it.

best regards


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
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