I am trying to run an AIMD simulation of graphene at RT using VASP. I use the gamma version together with a simple k-point as my supercell is 16x16 large. I believe my initial geometry is reasonable: 1.42Ang bond length and perfectly hexagonal lattice. However, after a few dozen of steps, the whole 2D structure disassembles and the atoms start filling the whole simulation bow (height/vacuum thickness of 15Ang). I have tried various settings of POTIM and SMASS but nothing seems to help to stabilise the 2D structure. Do you have any hint in which direction should I look next?
Since this should be a quite (and dirty) AIMD run, I use PREC = low and POTCAR-default cut-off energy (PAW GGA-PBE POTCAR for C).
Many thanks for any ideas in advance.
https://www.researchgate.net/publication/325716626_Ab_initio_molecular_dynamics_of_atomic-scale_surface_reactions_Insights_into_metal_organic_chemical_vapor_deposition_of_AlN_on_graphene
https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp02786b
lots of information dealt in above link
you first check if (1) the energy of the initial structure is reasonable (using the same settings for cutoff etc.) and (2) you can run a simple geometry (or cell) optimization. It allows you to verify whether something is going wrong in the electronic structure part of the simulation, or in de MD settings.
- Badges
- Science topic
- Similar topics
- Biological Science
- Kinesiology
- Running