[Wien] query regarding c/a optimization curve

[shamik chakrabarti]

Dear Tomas,

 .  .  .  .  .  .  .  Thank you so much for your reply. I would try that.
Thanks once again.

With regards,

On Wed, Sep 30, 2020, 14:31 Tomas Kana <kana at seznam.cz> wrote:

> Dear Shamik,
>
> I think you have very few calculated points.
> five or ten times more calculated points would be OK.
> Namely I would calculate some points close to the
> minimum of the fitted polynomial.
> Regards
> Tomas
>
> Dear Wien2k users,
>
>                         We are ruining a simulation of a compound having
> an orthorhombic structure for Na ion battery application. After c/a
> optimization we get a curve as attached in this mail. Our query is whether
> this type of curve is alright & we have to take the minima for further
> calculation, or the curve has appeared due to having some unfeasible
> structure/ wrong calculation.
>
>
>   Any response in this regard is highly appreciated. Thanks in advance.
>
>
> with regards,
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
>
>
>
>
>
>
>
>
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