[Pw_forum] Re : Occupations

[Masoud Nahali]

Dear QE users

Until now I have not found a clear cut explanation about occupations ! the reference that is suggested by Nicola is short.


Many Thanks
Masoud Nahali
SUT




>Dear Masoud,
 
 
>http://media.quantum-espresso.org/santa_barbara_2009_07/index.php#20090719
 
>but in short, yes, it is necessary for metals. For graphite it is 
>probably less important,
>you could try with and without, and see what happens.
 
             nicola
 
 
 
>Masoud Nahali wrote:
> Dear QE users
>
> Is "Occupations" variable necessary for Metals? It seems that the 
> "tetrahedra" along with occupations variable is not suitable for 
> optimization calculations !
> my studing sample is Graphite and I do not know that the specifying of 
> the metallicity is needed or not?  a simple physical definition of 
> "occupations" should be useful for me. I could not find a clear one in 
> the forum. Is this variable related to the how should one  select the 
> K-POINTS !?
>
>
> Masoud Nahali
> SUT
>

 		 	   		  
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