[Pw_forum] questions about the peseudopotential for potassium titanate

[vega lew]

Dear all

I want the calculate the properties of potassium titanate. And I want to use
the pw91 functionals for the whole caculation. But I find the
peseudopotential for K is something different with the Ti and O. From the
name of pp, we could see functionals for K is different from Ti and O. Do
you think I could use
K.pz-sp-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/K.pz-sp-van.UPF>with
the O.pw91-van_ak.UPF and Ti.pw91-sp-van_ak.UPF to describe the
potassium titanate. Actually I want to use pw91 functionals for the
calculation. How could I deal with the K+?

thank you for reading

any hints will be deeply appreciated

vega


-- 
==================================================================================
Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
******************************************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
******************************************************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090324/1969b600/attachment.html>