[Wien] volume and atomic position relaxation

[Aaron Jung]

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

=============================================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180809/f14596bc/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: volume_compare.png
Type: image/png
Size: 13373 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180809/f14596bc/attachment.png>