[Pw_forum] questions about the peseudopotential for potassium titanate

[Stefano de Gironcoli]

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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