Yes i have checked convergence w.r.t. rkmax and kmesh. The new sphere radii are Ga 2.11 and 2.09. sandeep
From: t...@theochem.tuwien.ac.at Sent:Fri, 29 Jun 2018 18:43:37 +0530 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] scan xc functional What new sphere radii have you used? Have you observed convergence > with respect to RKmax? > > On Friday 2018-06-29 15:09, sandeep arora wrote: > > >Date: Fri, 29 Jun 2018 15:09:59 > >From: sandeep arora <sndp.ar...@rediffmail.com> > >Reply-To: A Mailing list for WIEN2k users > <wien@zeus.theochem.tuwien.ac.at> > >To: wien@zeus.theochem.tuwien.ac.at > >Subject: Re: [Wien] scan xc functional > > > >Prof Victor and Tran > > > >Thanks for your valuable suggestions.i got the solution, with a proper > >sphere radii. > > > >Sandeep > > > > > >From: t...@theochem.tuwien.ac.at > >Sent:Fri, 29 Jun 2018 12:37:53 +0530 > >To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at > >Subject: Re: [Wien] scan xc functional > >Hi, > > > >> > > > >> what is the radius of the Ga and P spheres? > > > >> > > > >> FT > > > >> > > > >> On Friday 2018-06-29 08:44, sandeep arora wrote: > > > >> > > > >> >Date: Fri, 29 Jun 2018 08:44:48 > > > >> >From: sandeep arora <sndp.ar...@rediffmail.com> > > > >> >Reply-To: A Mailing list for WIEN2k users > ><wien@zeus.theochem.tuwien.ac.at> > > > >> >To: wien@zeus.theochem.tuwien.ac.at > > > >> >Subject: [Wien] scan xc functional > > > >> > > > > >> >Dear wien2k users > > > >> >I want to use scan exchange correlation for optimization of > binary > > > >> >semiconductors(GaP).But the lattice constant varies with Rkmax > at third > > > >> >decimal place even on increasing rkmax up to 11 and increasing > ifft > > > >> >enhancement factor up to 4 in case.in0.although the E-V graph is > smooth. > > > >> >Please suggest some solution to converge the lattice constant > with rkmax. > > > >> >the results obtained are > > > >> >RK > > > >> >8.0 5.4663 > > > >> >8.5 5.4651 > > > >> >9.5 5.4642 > > > >> >10.0 5.4633 > > > >> > > > > >> >Thanks > > > >> >Sandeep > > > >> > > > > >> > > > > >> _______________________________________________ > > > >> Wien mailing list > > > >> Wien@zeus.theochem.tuwien.ac.at > > > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > >> SEARCH the MAILING-LIST at: > >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > >> > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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