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) -------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131119/85b8957d/attachment.html
