[gpaw-users] Re: Ionic convergence

Jens Jørgen Mortensen jensj at fysik.dtu.dk
Thu Apr 15 09:28:10 CEST 2010


On Wed, 2010-04-14 at 14:30 -0500, Daniel Torres wrote:
> Here the py file again with the error output.

Version 0.6 does not do forces for non-orthogonal unit cells - you need
the development version.

JJ

> Best regards
> Dani
> 
> El Tuesday 13 April 2010 14:55:39 escribió:
> > Guys!
> > the python file attached fails before starting the ionic convergence. Maybe
> > you could gimme a hand with that.
> > Thanks in advance and best regards
> > Dani
> 
> 
> 
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