[Pw_forum] Which smearing scheme is best for the semiconductor DOS and PDOS calculations

[wujianchun]

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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