Dear All,
I want to plot the DOS and PDOS for the semiconductors ( the CdS with point
defect ).
In the pw.x calculation, I set the occupation = 'fixed',
For the DOS and PDOS, there are several smearing schemes:
0 Simple Gaussian
1 Methfessel-Paxton of order 1
-1 Marzari-Vanderbilt "cold smearing"
-99 Fermi-Dirac function
Which one is the best for the semiconductor DOS and PDOS?
Actually I intended to adopt the occupation= "tetrahedra" for the DOS
calculation,
but " The tetrahedron method is presently not implemented" in PDOS calculation,
so it's hard to match the DOS and PDOS exactly if I choose the different
smearing scheme for the PDOS.
Any advice will be appreciated
Thank you.
Rgds
Jianchun Wu
Department of physics
Soochow university,China
215006
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