[Pw_forum] questions about the peseudopotential for potassium titanate

[lan haiping]

Hi,
Donot you think it is reasonable to use different functionals for a system
?  Only if you can give the reasons, i donot think it is a serious work.
You can try to build a pw91 pseudopotential referring to that for pz
situation,and do a series tests on it. And you can aslo have a look at
Professor Vanderbilt's pseudopotential library for a  luck.

regards,

On Tue, Mar 24, 2009 at 11:00 AM, vega lew <quantumdft at gmail.com> wrote:

> 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
> ******************************************************************************************************************
>
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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