What are the correct Muffin radii for K,Ti,P,O atoms in KTiOPO4 (for simulation with Wien2K)?

Marzieh Ghoohestani @Marzieh-Ghoohestani

20 May 2015 1 7K Report

Thank you for information about the KTiOPO4 structure

I compute properties of KTP using wien2k package.

But SCF cycle stops with error ghostBand

I think probably due to the improper selection Muffin-Tins radius of atoms. I need to know the right Muffin radius for K,Ti,P,O atoms in this compound to calculations by this software

please help me

Sebastian Schwalbe

This error can appear due to several reasons. Try to reduce the RKMAX value and look if the error appears or not. For further technical details the WIEN2k manual or the FAQ's [1,2] are quite useful.

[1] http://www.wien2k.at/reg_user/faq/scf.html

[2] www.wien2k.at/reg_user/faq/qtlb.html

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