I am trying to understand the Quantum espresso input file and I intend to do DFT calculation on an Energetic material (TKX-50) consisting of C, H, O, AND N. I have seen that "smearing" should be set as occupation for metals, but what "Occupation" should be used for my material.
$\begingroup$
$\endgroup$
Add a comment
|
1 Answer
$\begingroup$
$\endgroup$
Usually for materials with a band gap you can just not specify any option for occupations and the calculation runs perfectly fine.
I'm not familiar with TKX-50, but if it is an insulator (with a wide band-gap) and you really want to specify occupations you can use the fixed keyword.
