[QE-users] Electronic Analysis of Trimmed (MD minimized) Structure

[Jatin Kashyap]

Dear QE Community,

I have a question about performing orbital/charge analysis of a trimmed structure. Let’s say I had minimized a structure by molecular dynamics code and then trim the structure down because of computational limitations before feeding it into Quantum ESPRESSO(QE).

If I fed the trimmed structure for SCF calculations in QE, the SCF calculation would not converge because the trimmed structure was never minimized. But I know the whole structure was minimized, and I want to pay attention to the system’s center, which may not be affected by the system trimming. Moreover, it will be a relative study. Hence, any distortion in one system will be in all the systems leading to some locales of the trimmed structure becoming independent from system trimming.   

Given the above explanation, what will be the best approach to make the system converged in SCF calculations to proceed ahead to charge transfer analysis tools? I was thinking about lowering the cutoff threshold, so I want to confirm, is that the best/only option I have in this case, or can I do something else as well?

Thank you very much for any suggestions/feedback.

——
Jatin Kashyap 
Ph.D. Student
Department of Mechanical and Industrial Engineering
New Jersey Institute of Technology (NJIT)
University Heights
Newark, NJ 07102-1982
Phone- (201)889-5783
Email- jk435 at njit.edu

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201002/d9656aa0/attachment.html>