[Pw_forum] Improve convergence, slab and electric field.

joaquin peralta jperaltac at gmail.com
Mon Aug 30 21:43:44 CEST 2010


Dear Tone

Thanks you so much for the answer.


> >    edir                  = 3
> >    emaxpos               = 0.9
> >    eopreg                = 0.2
> >    eamp                  = 0.019447
> > /
>
> This input explains why you face SCF problems: they are inevitable with
> your dipole-layer specification. You have placed your dipole layer
> from 0.9 to 0.9+0.2=1.1. Note that position of emaxpos/eopreg is in
> internal units, in range [0,1].
>

Now I'm a little bit confused, because i use a previous thread about that

http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html

What I have to do?



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