Questions tagged [monolayer]
The monolayer tag has no usage guidance.
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How to construct thin film structure of desired thickness in quantum espresso?
I want to study the properties of thin films using DFT calculation. I have done the bulk crystal calculations in Quantum ESPRESSO but have no idea how can I construct the thin film of desired ...
- 2,361
7
votes
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Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?
I am planning to use the finite displacement method for calculating phonon spectrum, and I have prepared the INCAR file below to try it on a transition metal trihalide monolayer (e.g., VI$_3$). I ...
- 5,511
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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 ...
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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 ...
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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 "...
- 5,511