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