[Pw_forum] Occupations

[Nicola Marzari]

Dear Masoud,


have a look at Shobhana Narasimhan lectures from the QE summer school:
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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Prof Nicola Marzari   Department of Materials Science and Engineering
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