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 > ****************************************************************************************************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090324/c0a3fa14/attachment.htm
