[Wien] scan xc functional

[sandeep arora]

Ga 2.32
P 1.90

On Fri, 29 Jun 2018 12:37:53 +0530 tran at theochem.tuwien.ac.at wrote
>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 

>Reply-To: A Mailing list for WIEN2k users 

>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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