I have performed the structure relaxation of my 2D sheet using VASP which contains 50 atoms. Now i want investigate its thermal stability at 300K through AIMD. I made 2x2 supercell of my structure and did the calculations but it is really slow and time taking. my total atom is around 200.
Please suggest me the proper INCAR tags and KPOINTS, that I should take by using NVT ensemble for 5ps with time step of 3fs.
Hello sir Abhishek ..
I am also trying to run some AIMD calculations. Did you find any solution the your question. If yes, please help me with INCAR and KPOINTs file: 1) for standard run, 2) For NVT ensemble and 3)for NVE ensemble.
Do you have CIF files for Li(EC)₄PF₆ or LiC₁₂H₁₆O₁₂PF₆ for the AIMD calculations? If you can share, it would be helpful!
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