Questions tagged [monolayer]
The monolayer tag has no usage guidance.
3
questions
3
votes
0answers
17 views
DFT Vasp calculation not converging when doing a SCF calculation for monolayer MoS2
I am trying to calculate the electronic structure of Monolayer Molybdenum Disulfide ($\ce{MoS_2}$) using Vasp. However, I encounter problems with convergence. It does not seem that my calculations ...
7
votes
1answer
39 views
How to determine the more stable configuration between a flat and a buckled monolayer with DFT?
Using first principles methods (quantum espresso code) I would like to find if a monolayer of a material is flat or buckled. Using the van der Waals interaction in the calculation I found that the ...
6
votes
0answers
66 views
In VASP, which option is better for monolayer relaxation: ISIF=3 or ISIF=4?
Since I have started working on monolayers I was using the ISIF=3 tag for relaxation, this was after recompiling VASP with the modified "...
