[Pw_forum] questions about the peseudopotential for potassium titanate

[Lex Kemper]

On a related note, has anyone successfully constructed a PBE
pseudopotential for K? I've tried for a while, but I am not having any
success thus far.

Cheers,

Lex Kemper
Department of Physics and QTP
University of Florida

lan haiping wrote:
> 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
> <mailto: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 <mailto: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 <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn
> <mailto:hplan at pku.edu.cn>
> 
> 
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