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
> >
> >
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