2007/8/7, P E LANDERVILLE III <[EMAIL PROTECTED]>: > > Hi Derek, > > We currently use VASP to relax our molecules down to 0.01eV/Ang. However, > we do this for the experimental structure before engaging in both volume > and > uniaxial compressions. For the compressions experiments, we generally > like > to relax to 0.03 eV/Ang; however, at some point ionic convergence just > doesn't want to happen down to 0.03. In such cases we do everything we > can > to get convergence down to 0.05 - this we tend to deem publishable.
Such a problem may be caused by a low mesh cutoff (the eggbox effect). Did you try to increase the grid fineness?
