[QE-users] melting and quenching rate in AIMD

RAJNEESH CHAURASIYA (P16PH001) chaurasiya.1 at iitj.ac.in
Wed Nov 10 09:38:40 CET 2021


Dear experts,

I have created the interface of ZrO2/WO3 and want to investigate the
interface behavior like diffusion of atoms and defects at the interface. So
for the same, I need to perform the melting and quenching. I am using the
CP.X and PW.X both for AIMD simulation.

I have gone through the mail list but I didn't get any idea about how I can
define the melting and quenching rate.

I will be very thankful, If anyone can give me an idea about it.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211110/ffccdada/attachment.html>


More information about the users mailing list