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
>
>
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