[Pw_forum] DOS calculation

[Yun Wang]

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
>
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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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-- 

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
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