[Wien] volume and atomic position relaxation

[Laurence Marks]

Probably in one space group certain atom positions can change, whereas they
cannot in the other. I suggest that you use Xcrygen or similar to look at
the positions, and also "x nn" and the BVS (if it is a compound) for both
the initial and final struct.

Without knowing more details I suspect that nobody will be able to answer
you in detail.

On Thu, Aug 9, 2018 at 8:45 AM, Aaron Jung <kangbugy at gmail.com> wrote:

> I also calculated the full relaxation for another structure .
>
> For the space group #167, the energy difference is huge.
>
> But for the space group #194, the difference is smaller than #167's one.
>
>
> Two structure have same the number of atoms; 28 atoms in the structure
> file.
> I don't understand this result. How can I explain for this figure?
>
>
> Thanks,
>
> Myung-Chul.
>
> =============================================================
>
> Myung-Chul Jung
>
>
> Ph. D student
>
> Department of Applied Physics
>
> Korea University, Sejong campus
>
> 2511 Sejong-ro, Sejong
>
> 30019, Republic of Korea
>
> =============================================================
>



-- 
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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