[Wien] query regarding c/a optimization curve

[Laurence Marks]

This is not the type of question that you should ask, in my opinion. You
need to develop your own logic, not expect others to tell you everything.
Think
1) what type of structure would give that curve?
2) what calculations would confirm that curve is correct or wrong?

If you cannot think, you need to reconsider your career choice.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Sep 30, 2020, 03:22 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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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