[Wien] Large difference in calculated and experimental EFG

[Ramsewak Kashyap]

atomic positions  optimization means force relaxation.. I have did that.
but I am asking about cell parameter optimization. Is it necessary for .cif
file getting form COD??
Thanks


On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

> Yes, optimization of the atomic positions is absolutely necessary to have
> a meaningful value for Vzz and eta in a supercell.
>
>
>
> Stefaan
>
>
>
>
>
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> *On Behalf Of *Ramsewak
> Kashyap
> *Sent:* Monday, March 18, 2019 12:23 PM
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* [Wien] Large difference in calculated and experimental EFG
>
>
>
> Hi Wien2k users,
>
> I am doing EFG calculation for TiNi monoclinic phase, but I am getting
> large difference in Calculated and measured value, I have taken parameters
> from COD, then make 2x2x2 supercell and replace one Ti with Ta atom... is
> structural optimization is necessary??  and eta value was also quite large
> as compare to measured value.
>
>
>
> --
>
> Ramsewak Kashyap
> Saha Institute of Nuclear Physics
> 9473811023
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-- 
Ramsewak Kashyap
Saha Institute of Nuclear Physics
9473811023
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