[QE-users] How to construct the input for multi-structural material ?

Impact Group impactgroup at proton.me
Sun Nov 20 19:50:00 CET 2022


Dear all,
I'm working on WO3 and experimentally the material has been found in a mixed state of different space groups. My question is that
1. Can such multi-structural calculation be done in quantum espresso ?
2. If yes, how to include all these structures in one input ?
Regards,
Greeshma R

Sent with [Proton Mail](https://proton.me/) secure email.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221120/2bf9d4c1/attachment.html>


More information about the users mailing list