[Pw_forum] Improve convergence, slab and electric field.

Tone Kokalj tone.kokalj at ijs.si
Tue Aug 31 08:59:23 CEST 2010

On Mon, 2010-08-30 at 14:43 -0500, joaquin peralta wrote:
> Sorry, I have now a slab put in the middle of the cell in the Z axis,
> from z=32 to z=50 (maximum). 

I see. If the slab is located in the middle of the cell (i.e. at 0.5 in
crystal units) then the dipole layer at 0.0 is OK!

In this case here is the suggestion:
Your 1 V/Angs is rather strong field. First perform SCF with lower field
or no field (what Paolo suggested) and then use that as an input guess.

Regards, Tone

Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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