[QE-users] C3 symm

Aleksandra Oranskaia aleksandra.oranskaia at kaust.edu.sa
Tue Feb 25 12:46:06 CET 2020


Dear developers of QE,

I am 99% sure that QE-6.4.1 does not recognize D3h, C3v point groups.
After playing with big clusters, I checked it on NH3 molecule: QE assigned
NH3 to C2v.

If I am not mistaken, it is possible to fix it easily?
Huge thanks in advance.

Best,
Al.

-- 

This message and its contents, including attachments are intended solely 
for the original recipient. If you are not the intended recipient or have 
received this message in error, please notify me immediately and delete 
this message from your computer system. Any unauthorized use or 
distribution is prohibited. Please consider the environment before printing 
this email.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200225/6e3d82f4/attachment.html>


More information about the users mailing list