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 > > ****************************************************************************************************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto: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 <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn > <mailto:hplan at pku.edu.cn> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
