smearing in molecular dynamics

[Seunghwan_Kwon]

Hello,

Some molecular dynamics in VASP uses Fermi smearing (ISMEAR=-1) and others use Gaussian smearing (ISMEAR=0).

Which smearing is more appropriate for molecular dynamics? Fermi or Gaussian smearing?

Also, is setting SIGMA=(Boltzmann constant)*(TEBEG/TEEND) in molecular dynamics appropriate?

Thank you!

[ferenc_karsai]

The ISMEAR and SIGMA tags only influence the electronic parts of the calculation. So for the molecular dynamics part (ionic movement) these tags should be irrelevant.

For the electronic part of your calculation please read the summary in the wiki for ISMEAR:
wiki/index.php/ISMEAR