[Wien] Large difference in calculated and experimental EFG

[Ramsewak Kashyap]

Thanks for your valuable suggestion, Stefaan sir.

On Mon 18 Mar, 2019, 5:45 PM Stefaan Cottenier, <Stefaan.Cottenier at ugent.be>
wrote:

> If the goal is to have a EFG that is a predictive as possible for
> experiment, then it is advised to take the experimental cell parameters
> (but with position optimization).
>
>
>
> If that EFG does not agree with experiment, then this is a trigger to
> search further. There can be many reasons (assuming both the experiment and
> the calculation are correctly done):
>
>
>
>    - You have an unusually sensitive case, where small details that
>    usually do not matter do affect the EFG
>    - The effect of temperature might be unusually large (your calculation
>    is at 0 K)
>    - Maybe the Ta atom is associated with a defect (vacancy, oxygen,…)
>    and the experiment measures that complex.
>    - …
>
>
>
> Stefaan
>
>
>
>
>
>
>
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> *On Behalf Of *Ramsewak
> Kashyap
> *Sent:* Monday, March 18, 2019 12:41 PM
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Large difference in calculated and experimental EFG
>
>
>
> 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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