[Pw_forum] questions about the peseudopotential for potassium titanate

Stefano de Gironcoli degironc at sissa.it
Tue Mar 24 05:05:10 CET 2009

Dear Vega,

   THe pseudo K.pz-sp-van.UPF has been generated with the vanderbilt  
code. you   can
likely find the corresponding input in the Vanderbilt website.
   It should be easy to modify it by replacing the LDA PZ functional with pw91.
   don't forget to test the new pseudo in some simple system before  
trusting it.
   hope this helps,
Stefano de Gironcoli -SISSA and DEMOCRITOS

Quoting vega lew <quantumdft at gmail.com>:

> 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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