Questions tagged [monolayer]
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3
questions
4
votes
0answers
41 views
DFT Vasp calculation not converging when doing a SCF calculation for monolayer MoS2 [closed]
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
47 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
96 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 "...
