Using tetrahedra method and denser k-point meshes can generally increase the accuracy of your DOS calculations. You may do some tests to compare the difference with different parameters.
On Tue, Nov 19, 2013 at 8:33 PM, Sohail Ahmad <sohailphysics at yahoo.co.in>wrote: > Dear All > I am trying to study MoS2 monolayer using QE 5.0.2 > I performed band calculation. > Q.1. Now to calculate DOS, is it essential to use occupations = tetrahedra > instead occupations = smearing and smearing = gaussian as in scf > What exactly the difference is !!! > Q.2. Is it always necessary to increase K points from 8 8 1 to 12 12 1 or > even more, (What should be ideal) i used 8 8 1 for scf and 240 points > along G-K-M-G for band calculation > > --------------------------------------------------------------------- > > *Dr. Sohail Ahmad* > Assistant Professor > Department of Physics > Faculty of Science, P. O. Box - 9004 > King Khalid University > Abha, Saudi Arabia > > Contact: +966 (0) 556776986 (M) > -------------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131119/dd674902/attachment.html
