[Pw_forum] DOS calculation

[Sohail Ahmad]

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


 
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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)
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