[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