[Wien] scan xc functional

[sandeep arora]

Yes i have checked convergence w.r.t. rkmax and kmesh. The new sphere radii are Ga 2.11 and 2.09.
sandeep 

From: tran at theochem.tuwien.ac.at
Sent:Fri, 29 Jun 2018 18:43:37 +0530
To: A Mailing list for WIEN2k users wien at 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.arora at rediffmail.com>
> >Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >To: wien at 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: tran at theochem.tuwien.ac.at
> >Sent:Fri, 29 Jun 2018 12:37:53 +0530
> >To: A Mailing list for WIEN2k users wien at 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.arora at rediffmail.com>
> >
> >> >Reply-To: A Mailing list for WIEN2k users
> ><wien at zeus.theochem.tuwien.ac.at>
> >
> >> >To: wien at 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
> >
> >> >
> >
> >> >
> >
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