[Wien] e-field in lapw0

[Peter Blaha]

For sure the field is added along the z-direction.

I'm not sure about the consequences with a triclinic structure.

In any case, please remember that the field is added as a zig-zag potential.

Thus it does not make sense to add it to a "normal" unit cell, but one
should either have a slab (surface) with the kink in the vacuum region
or create a "long" supercell along the c-direction.

There is a possibility to plot the added potential and I'd recommend that
you do this to understand what is done exactly.

Am 24.06.2011 12:06, schrieb Torsten Weissbach:
> Hi,
>
> I would like to know more about the external e-field parameter that can
> be included in the potential. The manual seems to indicate that the
> field is always parallel to the c axis. Did I understand this right?
> Does this also apply in case I want to use it for a triclinic compound
> with oblique angles? How are the equipotential planes defined in this
> case, when c is not perpendicular to the other basis vectors? Thank you
> for helping,
> Torsten
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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