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 > >> > >> > ****************************************************************************************************************** > >> > >> > >> _______________________________________________ > >> 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 > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ================================================================================== 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 ****************************************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090324/73a26572/attachment-0001.htm
