AIMD SIMULATION IN THE VASP

[Asmabi Thottahill]

Hi all,
My structure is stable from 900k to 1100k. Do I need to perform static relaxations (ionic and electronic) of the structure before and after introducing the defects, and use the CONTCAR as the POSCAR for AIMD at different temperatures? Please guide me in this.
Thank you

[michael_wolloch]

Dear Asmabi Thottahill,

Usually, there is no need to relax your atomic positions at 0K before running ab initio molecular dynamics (AIMD). However, if your defect is very unstable, you might have problems relaxing your electronic structure at your AIMD settings. In that case, a previous relaxation of the structure might be required.
Without further information about your system and the goals of your simulation, I have a hard time giving a recommendation. If you have more questions, please provide a minimal reproducible example according to the forum guidlines. If this post answered your questions sufficiently, let me know, so I can lock this thread.

You might also profit from reading the section on molecular dynamics in our wiki, or work through our tutorials on MD.

Cheers, Michael