[Wien] Why unit cell energy is same on increasing pressure ? and Band gap problem with pressure.

[Zaid]

Respected Wien2k users

I am studying pressure dependent study for the first time. On increasing
pressure from 0 to 30 GPa with a step of 10GPa, I got almost same unit cell
enrergy for 0, 10, 20, 30 GPa. Why it is same ? May anyone explain . Also
band gap should increase with increase in pressure but for one of my
material (AB2C4 spinel compound) after showing increasing trend it starts
decreasing slightly after 20 GPa. Why this is not fallowing trend ? Kindly
guide.


Thank you
Zaid
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130621/12ae3da0/attachment.htm>