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/
