No subject

> and your Al slab extends from z=3D0 to z=3D82 bohr. Based on this data, a
> good choice of emaxpos & eopreg would be:
>
> Sorry, I have now a slab put in the middle of the cell in the Z axis,  fr=
om
z=3D32 to z=3D50 (maximum).

An important thing when applying strong electric fields (which is your
> case) is to check against the electron field emission (i.e. that a
> fraction of electrons doesn't spill to a dipole layer). This can be
> verified by inspecting a charge density in the vacuum region (or even
> better a charge density difference between a slab under electric field
> and no field).
>

Really thanks, I will check this when I obtain some results, using E-Field.

Regards
Joaquin Peralta


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Dear Tone<br><br>Thanks you so much for the answer.<br><br><div class=3D"gm=
ail_quote"><blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0=
.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div c=
lass=3D"im">


<br>
</div><div class=3D"im">&gt; =A0 =A0edir =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0=3D 3<br>
&gt; =A0 =A0emaxpos =A0 =A0 =A0 =A0 =A0 =A0 =A0 =3D 0.9<br>
&gt; =A0 =A0eopreg =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=3D 0.2<br>
&gt; =A0 =A0eamp =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=3D 0.019447<br>
&gt; /<br>
<br>
</div>This input explains why you face SCF problems: they are inevitable wi=
th<br>
your dipole-layer specification. You have placed your dipole layer<br>
from 0.9 to 0.9+0.2=3D1.1. Note that position of emaxpos/eopreg is in<br>
internal units, in range [0,1].<br></blockquote><div><br>Now I&#39;m a litt=
le bit confused, because i use a previous thread about that<br><br><a href=
=3D"http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html">=
http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html</a><b=
r>

<br>What I have to do?<br><br></div><blockquote class=3D"gmail_quote" style=
=3D"margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); p=
adding-left: 1ex;">