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
physical meaning of ISMEAR and SIGMA
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luke419
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physical meaning of ISMEAR and SIGMA
Last edited by luke419 on Sun Aug 16, 2009 3:37 am, edited 1 time in total.
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forsdan
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physical meaning of ISMEAR and SIGMA
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>
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Sun Aug 16 2009, 11:40AM ]</span>
Last edited by forsdan on Sun Aug 16, 2009 9:39 am, edited 1 time in total.