In my AIMD simulations with the NVT ensemble at T= 300K (Nosé–Hoover thermostat)for a Pd (111) surface (2*2, 6 layers) and vacuum sizes of 14 Å and 18 Å, All other INCAR tags are same(only NGZ for 14Å (123) and 18Å (143)), I've observed two distinct graph time step versus temperature. I'm seeking clarification on the accuracy of these graphs. If accurate, can it be inferred that increasing the vacuum size leads to a reduction in Temperature fluctuation?Image may be NSFW.
Clik here to view.
Image may be NSFW.
Clik here to view.
Image may be NSFW.
Clik here to view.
Image may be NSFW.
Clik here to view.
Image may be NSFW.
Clik here to view.
Image may be NSFW.
Clik here to view.
↧
Equilibrating Surface Temperature Through NVT Ensemble Ab Initio Molecular Dynamics
↧
