[Pw_forum] Fw: isolated atom

[Gabriele Sclauzero]

Maybe there is a bit of misunderstanding: I think that Stefano was referring to fixed 
occupations, while Lorenzo to occupations given from input. I just want to point out that 
these are two different options to the occupations keyword in the &system namelist (Ali, 
please read carefully the documentation in Doc/INPUT_PW). Anyway they are both allowed 
with spin-polarized calculations and should be both viable to get the desired GS of the 
molecule.

Cheers

GS

Lorenzo Paulatto wrote:
> In data 23 settembre 2009 alle ore 15:40:55, ali kazempour  
> <kazempoor2000 at yahoo.com> ha scritto:
>> But esspresso don't allow fixed occupation for spin-polarized
> 
> Dear Ali,
> it does! You have to specify the occupations for spin up then, on a new  
> line, for spin down.
> 
> that's all
> 
> cheers
> 

-- 


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