My Community

In manual, it is written that

ISMEAR determines how the partial occupancies are set for each wavefunction. For the finite temperature LDA SIGMA determines the width of the smearing in eV.

I'd like to know what's "the physical meaning" of ISMEAR and SIGMA in detail.
What do they mean physically? Is SIMGA concerned with temperature?

With best regards,


Sincerely
Luke

Please have a look in the manual: http://cms.mpi.univie.ac.at/vasp/vasp/node209.html and the corresponding subsections. Also have a look at the pdf-talk: http://cms.mpi.univie.ac.at/vasp-worksh ... points.pdf , page 10 and forward. Your questions are answered in these sections.

Cheers,
/Dan


<span class='smallblacktext'>[ Edited Sun Aug 16 2009, 11:40AM ]</span>