[Pw_forum] questions about the peseudopotential for potassium titanate

[vega lew]

Dear all,

Thank you for all the help. I'll try the recipe.

vega

On Tue, Mar 24, 2009 at 12:17 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> Dear Lex,
>
>   have you tried the same recipe I suggested to Vega Lew ?
>   take the lda-pz input in the vanderbilt website and change the
> functional to pbe  ?
>   If this does not work for pbe it is probably not a good idea also for
> pw91
> that should be similar...
>
> stefano
> -
> Stefano de Girocnoli - SISSA and DEMOCRITOS
>
>
> Quoting Lex Kemper <positronium at gmail.com>:
>
> > 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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-- 
==================================================================================
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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