[Pw_forum] charge ordered state

[Paolo Giannozzi]

On Oct 11, 2011, at 5:40 , hanghui chen wrote:

> I have a general question. I want to calculate a charge
> ordered state of nickelates.

I am afraid that the general answer is "DFT is very bad at this"

> I wonder if there is a way to give different charge density initial
> guess on the two types of Ni atoms in QE?

you may use two different Ni pseudopotential files that are
the same except for the atomic charge density (field
PP_RHOATOM)

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222