[Pw_forum] questions about the peseudopotential for potassium titanate

vega lew quantumdft at gmail.com
Tue Mar 24 04:00:59 CET 2009

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
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 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
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